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 2w49_1_A 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 0.880 120.680 119.800 0.000 0.000 2.062 2 Q HA -0.231 4.108 4.340 -0.001 0.000 0.209 2 Q C 1.784 177.784 176.000 0.000 0.000 0.996 2 Q CA 2.878 58.681 55.803 0.000 0.000 0.859 2 Q CB -0.161 28.577 28.738 0.000 0.000 0.920 2 Q HN 0.585 nan 8.270 nan 0.000 0.415 3 M N 0.055 119.655 119.600 0.000 0.000 2.073 3 M HA -0.248 4.231 4.480 -0.001 0.000 0.258 3 M C 2.208 178.508 176.300 0.000 0.000 1.070 3 M CA 1.536 56.836 55.300 0.000 0.000 1.103 3 M CB -0.392 32.208 32.600 0.000 0.000 1.321 3 M HN 0.270 nan 8.290 nan 0.000 0.405 4 L N -0.295 120.928 121.223 0.000 0.000 2.127 4 L HA -0.263 4.076 4.340 -0.001 0.000 0.211 4 L C 2.528 179.398 176.870 0.000 0.000 1.089 4 L CA 1.305 56.145 54.840 0.000 0.000 0.757 4 L CB -0.632 41.427 42.059 0.000 0.000 0.899 4 L HN 0.351 nan 8.230 nan 0.000 0.434 5 K N 0.492 120.892 120.400 0.000 0.000 2.001 5 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 5 K C 2.160 178.760 176.600 0.000 0.000 1.048 5 K CA 1.135 57.422 56.287 0.000 0.000 0.932 5 K CB -0.023 32.477 32.500 0.000 0.000 0.715 5 K HN 0.188 nan 8.250 nan 0.000 0.437 6 L N 1.561 122.784 121.223 0.000 0.000 2.017 6 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 6 L C 2.241 179.111 176.870 0.000 0.000 1.073 6 L CA 1.584 56.424 54.840 0.000 0.000 0.745 6 L CB -0.771 41.288 42.059 0.000 0.000 0.894 6 L HN 0.446 nan 8.230 nan 0.000 0.432 7 D N 0.068 120.469 120.400 0.000 0.000 2.264 7 D HA -0.234 4.405 4.640 -0.001 0.000 0.208 7 D C 1.900 178.200 176.300 0.000 0.000 0.966 7 D CA 0.961 54.961 54.000 0.000 0.000 0.864 7 D CB -0.235 40.565 40.800 0.000 0.000 0.933 7 D HN 0.290 nan 8.370 nan 0.000 0.499 8 K N 0.911 121.311 120.400 0.000 0.000 2.025 8 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 8 K C 2.020 178.620 176.600 0.000 0.000 1.049 8 K CA 1.185 57.472 56.287 0.000 0.000 0.933 8 K CB 0.013 32.513 32.500 0.000 0.000 0.714 8 K HN 0.066 nan 8.250 nan 0.000 0.438 9 E N 0.377 120.577 120.200 0.000 0.000 2.058 9 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 9 E C 1.910 178.510 176.600 0.000 0.000 0.997 9 E CA 1.454 57.855 56.400 0.000 0.000 0.801 9 E CB -0.109 29.591 29.700 0.000 0.000 0.746 9 E HN 0.320 nan 8.360 nan 0.000 0.450 10 N N 0.252 118.952 118.700 0.000 0.000 2.223 10 N HA -0.117 4.623 4.740 -0.001 0.000 0.185 10 N C 1.453 176.963 175.510 0.000 0.000 1.016 10 N CA 1.122 54.172 53.050 0.000 0.000 0.863 10 N CB -0.235 38.252 38.487 0.000 0.000 0.983 10 N HN 0.173 nan 8.380 nan 0.000 0.429 11 A N 0.617 123.437 122.820 0.000 0.000 1.873 11 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 11 A C 2.282 179.866 177.584 0.000 0.000 1.186 11 A CA 0.873 52.910 52.037 0.000 0.000 0.616 11 A CB -0.739 18.261 19.000 0.000 0.000 0.823 11 A HN 0.231 nan 8.150 nan 0.000 0.442 12 L N 0.219 121.442 121.223 0.000 0.000 2.017 12 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 12 L C 2.533 179.403 176.870 0.000 0.000 1.073 12 L CA 1.879 56.719 54.840 0.000 0.000 0.745 12 L CB -0.822 41.237 42.059 0.000 0.000 0.894 12 L HN 0.668 nan 8.230 nan 0.000 0.432 13 D N -0.458 119.942 120.400 0.000 0.000 2.117 13 D HA -0.242 4.397 4.640 -0.001 0.000 0.197 13 D C 2.136 178.436 176.300 0.000 0.000 0.987 13 D CA 1.294 55.294 54.000 0.000 0.000 0.829 13 D CB -0.355 40.445 40.800 0.000 0.000 0.961 13 D HN 0.120 nan 8.370 nan 0.000 0.460 14 R N 0.199 120.699 120.500 0.000 0.000 2.081 14 R HA -0.014 4.326 4.340 -0.001 0.000 0.235 14 R C 2.462 178.762 176.300 0.000 0.000 1.131 14 R CA 1.393 57.493 56.100 0.000 0.000 0.960 14 R CB -0.449 29.851 30.300 0.000 0.000 0.856 14 R HN 0.319 nan 8.270 nan 0.000 0.436 15 A N 1.103 123.923 122.820 0.000 0.000 1.865 15 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 15 A C 1.946 179.530 177.584 0.000 0.000 1.191 15 A CA 1.643 53.680 52.037 0.000 0.000 0.623 15 A CB -0.555 18.445 19.000 0.000 0.000 0.826 15 A HN 0.365 nan 8.150 nan 0.000 0.444 16 E N -0.742 119.458 120.200 0.000 0.000 2.058 16 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 16 E C 2.401 179.001 176.600 0.000 0.000 0.997 16 E CA 1.583 57.983 56.400 0.000 0.000 0.801 16 E CB -0.177 29.523 29.700 0.000 0.000 0.746 16 E HN 0.726 nan 8.360 nan 0.000 0.450 17 Q N -0.199 119.601 119.800 0.000 0.000 2.030 17 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 17 Q C 2.271 178.271 176.000 0.000 0.000 0.986 17 Q CA 1.401 57.204 55.803 0.000 0.000 0.843 17 Q CB -0.240 28.498 28.738 0.000 0.000 0.904 17 Q HN 0.254 nan 8.270 nan 0.000 0.420 18 A N 0.986 123.806 122.820 0.000 0.000 1.986 18 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 18 A C 1.816 179.400 177.584 0.000 0.000 1.171 18 A CA 1.723 53.760 52.037 0.000 0.000 0.640 18 A CB -0.472 18.528 19.000 0.000 0.000 0.811 18 A HN 0.385 nan 8.150 nan 0.000 0.451 19 E N -0.581 119.619 120.200 0.000 0.000 2.047 19 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 19 E C 2.431 179.031 176.600 0.000 0.000 0.987 19 E CA 0.783 57.183 56.400 0.000 0.000 0.799 19 E CB -0.261 29.439 29.700 0.000 0.000 0.752 19 E HN 0.607 nan 8.360 nan 0.000 0.449 20 A N 2.491 125.311 122.820 0.000 0.000 1.859 20 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 20 A C 1.821 179.405 177.584 0.000 0.000 1.198 20 A CA 2.224 54.261 52.037 0.000 0.000 0.629 20 A CB -0.779 18.221 19.000 0.000 0.000 0.830 20 A HN 0.425 nan 8.150 nan 0.000 0.446 21 D N -0.443 119.957 120.400 0.000 0.000 2.348 21 D HA -0.148 4.491 4.640 -0.001 0.000 0.216 21 D C 1.618 177.918 176.300 0.000 0.000 0.970 21 D CA 1.255 55.255 54.000 0.000 0.000 0.889 21 D CB -0.305 40.495 40.800 0.000 0.000 0.912 21 D HN 0.643 nan 8.370 nan 0.000 0.524 22 K N 1.269 121.669 120.400 0.000 0.000 2.031 22 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 22 K C 2.088 178.688 176.600 0.000 0.000 1.049 22 K CA 0.622 56.909 56.287 0.000 0.000 0.939 22 K CB 0.076 32.576 32.500 0.000 0.000 0.717 22 K HN -0.108 nan 8.250 nan 0.000 0.438 23 K N 0.208 120.608 120.400 0.000 0.000 2.059 23 K HA -0.203 4.116 4.320 -0.001 0.000 0.212 23 K C 2.121 178.721 176.600 0.000 0.000 1.050 23 K CA 1.669 57.956 56.287 0.000 0.000 0.927 23 K CB -0.249 32.251 32.500 0.000 0.000 0.714 23 K HN 0.274 nan 8.250 nan 0.000 0.447 24 A N 1.005 123.825 122.820 0.000 0.000 1.902 24 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 24 A C 2.306 179.890 177.584 0.000 0.000 1.181 24 A CA 1.997 54.034 52.037 0.000 0.000 0.623 24 A CB -0.686 18.314 19.000 0.000 0.000 0.818 24 A HN 0.418 nan 8.150 nan 0.000 0.443 25 A N -0.427 122.393 122.820 0.000 0.000 1.877 25 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 25 A C 1.968 179.552 177.584 0.000 0.000 1.186 25 A CA 1.734 53.771 52.037 0.000 0.000 0.620 25 A CB -0.570 18.431 19.000 0.000 0.000 0.822 25 A HN 0.629 nan 8.150 nan 0.000 0.443 26 E N -0.109 120.092 120.200 0.000 0.000 2.051 26 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 26 E C 1.779 178.379 176.600 0.000 0.000 0.991 26 E CA 1.377 57.777 56.400 0.000 0.000 0.799 26 E CB -0.222 29.478 29.700 0.000 0.000 0.748 26 E HN 0.875 nan 8.360 nan 0.000 0.449 27 D N 0.294 120.694 120.400 0.000 0.000 2.097 27 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 27 D C 1.887 178.187 176.300 0.000 0.000 0.989 27 D CA 1.125 55.126 54.000 0.000 0.000 0.827 27 D CB -0.423 40.377 40.800 0.000 0.000 0.966 27 D HN -0.023 nan 8.370 nan 0.000 0.456 28 R N 0.063 120.564 120.500 0.000 0.000 2.091 28 R HA -0.084 4.255 4.340 -0.001 0.000 0.238 28 R C 2.525 178.825 176.300 0.000 0.000 1.136 28 R CA 1.346 57.446 56.100 0.000 0.000 0.959 28 R CB -0.441 29.859 30.300 0.000 0.000 0.856 28 R HN 0.173 nan 8.270 nan 0.000 0.437 29 S N 0.508 116.208 115.700 0.000 0.000 2.359 29 S HA -0.212 4.257 4.470 -0.001 0.000 0.222 29 S C 1.797 176.397 174.600 0.000 0.000 1.038 29 S CA 1.560 59.760 58.200 0.000 0.000 1.051 29 S CB -0.094 63.106 63.200 0.000 0.000 0.944 29 S HN 0.255 nan 8.310 nan 0.000 0.433 30 K N 0.408 120.808 120.400 0.000 0.000 2.074 30 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 30 K C 2.473 179.073 176.600 0.000 0.000 1.048 30 K CA 1.674 57.961 56.287 0.000 0.000 0.926 30 K CB -0.223 32.278 32.500 0.000 0.000 0.713 30 K HN 0.406 nan 8.250 nan 0.000 0.444 31 Q N 0.290 120.090 119.800 0.000 0.000 2.030 31 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 31 Q C 2.232 178.232 176.000 0.000 0.000 0.986 31 Q CA 1.763 57.566 55.803 0.000 0.000 0.843 31 Q CB -0.069 28.669 28.738 0.000 0.000 0.904 31 Q HN 0.300 nan 8.270 nan 0.000 0.420 32 L N 0.238 121.461 121.223 0.001 0.000 1.994 32 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 32 L C 2.442 179.313 176.870 0.001 0.000 1.071 32 L CA 1.465 56.305 54.840 0.001 0.000 0.745 32 L CB -0.501 41.558 42.059 0.001 0.000 0.892 32 L HN 0.302 nan 8.230 nan 0.000 0.431 33 E N -0.054 120.146 120.200 0.000 0.000 2.097 33 E HA -0.302 4.047 4.350 -0.001 0.000 0.196 33 E C 1.758 178.358 176.600 0.000 0.000 1.000 33 E CA 1.721 58.121 56.400 0.000 0.000 0.804 33 E CB 0.054 29.754 29.700 0.000 0.000 0.740 33 E HN 0.380 nan 8.360 nan 0.000 0.454 34 D N 0.130 120.531 120.400 0.000 0.000 2.097 34 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 34 D C 1.610 177.910 176.300 0.000 0.000 0.984 34 D CA 0.851 54.851 54.000 0.000 0.000 0.826 34 D CB -0.059 40.741 40.800 0.000 0.000 0.973 34 D HN 0.194 nan 8.370 nan 0.000 0.460 35 E N -0.509 119.692 120.200 0.001 0.000 2.219 35 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 35 E C 2.093 178.693 176.600 0.001 0.000 0.998 35 E CA 0.588 56.988 56.400 0.001 0.000 0.818 35 E CB 0.037 29.738 29.700 0.001 0.000 0.741 35 E HN 0.359 nan 8.360 nan 0.000 0.477 36 L N -0.724 120.499 121.223 0.001 0.000 2.102 36 L HA -0.070 4.269 4.340 -0.001 0.000 0.202 36 L C 2.429 179.300 176.870 0.001 0.000 1.076 36 L CA 0.256 55.096 54.840 0.001 0.000 0.761 36 L CB -0.548 41.512 42.059 0.001 0.000 0.921 36 L HN -0.026 nan 8.230 nan 0.000 0.444 37 V N -0.412 119.503 119.914 0.000 0.000 2.469 37 V HA -0.310 3.809 4.120 -0.001 0.000 0.251 37 V C 2.675 178.769 176.094 0.000 0.000 1.064 37 V CA 2.134 64.434 62.300 0.000 0.000 1.066 37 V CB 0.068 31.891 31.823 -0.000 0.000 0.667 37 V HN 0.411 nan 8.190 nan 0.000 0.461 38 S N -0.431 115.269 115.700 0.000 0.000 2.338 38 S HA -0.118 4.351 4.470 -0.001 0.000 0.218 38 S C 1.742 176.342 174.600 0.001 0.000 1.032 38 S CA 1.852 60.052 58.200 0.000 0.000 0.999 38 S CB -0.301 62.899 63.200 0.001 0.000 0.905 38 S HN 0.514 nan 8.310 nan 0.000 0.439 39 L N 1.230 122.454 121.223 0.001 0.000 1.970 39 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 39 L C 2.802 179.673 176.870 0.002 0.000 1.071 39 L CA 1.559 56.400 54.840 0.002 0.000 0.751 39 L CB -0.592 41.468 42.059 0.002 0.000 0.889 39 L HN 0.346 nan 8.230 nan 0.000 0.432 40 Q N -0.007 119.793 119.800 0.001 0.000 2.152 40 Q HA -0.296 4.043 4.340 -0.001 0.000 0.206 40 Q C 2.258 178.258 176.000 0.001 0.000 0.985 40 Q CA 1.862 57.666 55.803 0.001 0.000 0.863 40 Q CB 0.027 28.766 28.738 0.001 0.000 0.904 40 Q HN 0.302 nan 8.270 nan 0.000 0.422 41 K N 0.429 120.829 120.400 0.000 0.000 2.025 41 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 41 K C 2.032 178.631 176.600 -0.001 0.000 1.049 41 K CA 1.350 57.636 56.287 -0.001 0.000 0.933 41 K CB -0.056 32.443 32.500 -0.001 0.000 0.714 41 K HN -0.016 nan 8.250 nan 0.000 0.438 42 K N 0.681 121.081 120.400 0.000 0.000 2.218 42 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 42 K C 1.884 178.485 176.600 0.002 0.000 1.046 42 K CA 1.344 57.632 56.287 0.001 0.000 0.933 42 K CB -0.020 32.482 32.500 0.002 0.000 0.728 42 K HN 0.165 nan 8.250 nan 0.000 0.454 43 L N -0.201 121.024 121.223 0.002 0.000 2.127 43 L HA -0.050 4.289 4.340 -0.001 0.000 0.203 43 L C 2.284 179.156 176.870 0.003 0.000 1.080 43 L CA 0.753 55.595 54.840 0.004 0.000 0.768 43 L CB -0.409 41.652 42.059 0.004 0.000 0.924 43 L HN -0.033 nan 8.230 nan 0.000 0.444 44 K N 0.876 121.277 120.400 0.001 0.000 2.074 44 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 44 K C 2.155 178.753 176.600 -0.002 0.000 1.048 44 K CA 1.563 57.850 56.287 -0.000 0.000 0.926 44 K CB -0.588 31.911 32.500 -0.002 0.000 0.713 44 K HN 0.441 nan 8.250 nan 0.000 0.444 45 G N 1.094 109.892 108.800 -0.003 0.000 2.480 45 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.216 45 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.216 45 G C 1.646 176.544 174.900 -0.002 0.000 1.200 45 G CA 1.848 46.945 45.100 -0.006 0.000 0.782 45 G HN 0.456 nan 8.290 nan 0.000 0.554 46 T N -0.908 113.648 114.554 0.004 0.000 2.788 46 T HA -0.032 4.317 4.350 -0.001 0.000 0.268 46 T C 2.016 176.725 174.700 0.016 0.000 1.044 46 T CA 1.687 63.795 62.100 0.012 0.000 1.139 46 T CB -0.263 68.615 68.868 0.015 0.000 0.867 46 T HN 0.443 nan 8.240 nan 0.000 0.454 47 E N 1.419 121.626 120.200 0.011 0.000 2.106 47 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 47 E C 2.073 178.679 176.600 0.010 0.000 0.984 47 E CA 1.378 57.785 56.400 0.013 0.000 0.806 47 E CB -0.096 29.609 29.700 0.009 0.000 0.750 47 E HN 0.839 nan 8.360 nan 0.000 0.458 48 D N 0.174 120.575 120.400 0.001 0.000 2.162 48 D HA -0.163 4.476 4.640 -0.001 0.000 0.203 48 D C 1.580 177.870 176.300 -0.017 0.000 0.967 48 D CA 0.851 54.847 54.000 -0.007 0.000 0.840 48 D CB -0.412 40.381 40.800 -0.012 0.000 0.972 48 D HN 0.090 nan 8.370 nan 0.000 0.482 49 E N -0.227 119.961 120.200 -0.021 0.000 2.160 49 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 49 E C 2.083 178.681 176.600 -0.003 0.000 0.991 49 E CA 0.396 56.770 56.400 -0.045 0.000 0.810 49 E CB -0.059 29.623 29.700 -0.031 0.000 0.742 49 E HN 0.364 nan 8.360 nan 0.000 0.466 50 L N 0.938 122.181 121.223 0.034 0.000 1.973 50 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 50 L C 2.186 179.093 176.870 0.062 0.000 1.073 50 L CA 1.881 56.761 54.840 0.067 0.000 0.746 50 L CB -0.549 41.541 42.059 0.051 0.000 0.891 50 L HN 0.214 nan 8.230 nan 0.000 0.433 51 D N -0.559 119.862 120.400 0.034 0.000 2.172 51 D HA -0.271 4.368 4.640 -0.001 0.000 0.196 51 D C 1.914 178.235 176.300 0.036 0.000 0.999 51 D CA 1.388 55.407 54.000 0.030 0.000 0.856 51 D CB -0.291 40.519 40.800 0.016 0.000 0.934 51 D HN 0.198 nan 8.370 nan 0.000 0.453 52 K N -0.844 119.567 120.400 0.018 0.000 1.978 52 K HA -0.184 4.135 4.320 -0.001 0.000 0.214 52 K C 2.193 178.833 176.600 0.067 0.000 1.049 52 K CA 1.392 57.680 56.287 0.001 0.000 0.939 52 K CB -0.443 32.011 32.500 -0.075 0.000 0.721 52 K HN 0.151 nan 8.250 nan 0.000 0.441 53 Y N 1.529 121.829 120.300 -0.000 0.000 2.274 53 Y HA -0.148 4.401 4.550 -0.001 0.000 0.290 53 Y C 2.607 178.507 175.900 -0.000 0.000 1.145 53 Y CA 0.765 58.865 58.100 -0.000 0.000 1.203 53 Y CB -0.449 38.011 38.460 -0.000 0.000 0.984 53 Y HN 0.069 nan 8.280 nan 0.000 0.533 54 S N -0.446 115.349 115.700 0.158 0.000 2.382 54 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 54 S C 1.915 176.553 174.600 0.063 0.000 1.027 54 S CA 1.290 59.538 58.200 0.079 0.000 0.991 54 S CB -0.169 63.062 63.200 0.053 0.000 0.823 54 S HN 0.521 nan 8.310 nan 0.000 0.469 55 E N 1.185 121.423 120.200 0.064 0.000 2.047 55 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 55 E C 2.393 179.026 176.600 0.055 0.000 0.987 55 E CA 0.891 57.319 56.400 0.047 0.000 0.799 55 E CB -0.260 29.461 29.700 0.035 0.000 0.752 55 E HN 0.486 nan 8.360 nan 0.000 0.449 56 A N 1.268 124.139 122.820 0.085 0.000 2.032 56 A HA -0.193 4.126 4.320 -0.001 0.000 0.221 56 A C 2.117 179.749 177.584 0.080 0.000 1.165 56 A CA 1.013 53.109 52.037 0.099 0.000 0.645 56 A CB -0.537 18.570 19.000 0.180 0.000 0.807 56 A HN 0.200 nan 8.150 nan 0.000 0.453 57 L N -0.959 120.307 121.223 0.071 0.000 2.023 57 L HA -0.164 4.176 4.340 -0.001 0.000 0.205 57 L C 2.584 179.465 176.870 0.019 0.000 1.073 57 L CA 1.692 56.550 54.840 0.029 0.000 0.745 57 L CB -0.387 41.678 42.059 0.010 0.000 0.900 57 L HN 0.386 nan 8.230 nan 0.000 0.435 58 K N 0.075 120.487 120.400 0.021 0.000 2.074 58 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 58 K C 1.605 178.214 176.600 0.014 0.000 1.048 58 K CA 2.090 58.385 56.287 0.014 0.000 0.926 58 K CB -0.335 32.174 32.500 0.015 0.000 0.713 58 K HN 0.548 nan 8.250 nan 0.000 0.444 59 D N 0.446 120.858 120.400 0.020 0.000 2.097 59 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 59 D C 1.792 178.101 176.300 0.016 0.000 0.984 59 D CA 1.486 55.496 54.000 0.018 0.000 0.826 59 D CB -0.312 40.501 40.800 0.021 0.000 0.973 59 D HN 0.114 nan 8.370 nan 0.000 0.460 60 A N 0.137 122.968 122.820 0.019 0.000 1.883 60 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 60 A C 2.335 179.923 177.584 0.006 0.000 1.186 60 A CA 1.914 53.958 52.037 0.013 0.000 0.624 60 A CB -0.962 18.045 19.000 0.013 0.000 0.822 60 A HN 0.344 nan 8.150 nan 0.000 0.444 61 Q N -0.927 118.874 119.800 0.003 0.000 2.124 61 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 61 Q C 2.086 178.087 176.000 0.002 0.000 0.977 61 Q CA 1.632 57.435 55.803 -0.000 0.000 0.850 61 Q CB -0.104 28.633 28.738 -0.002 0.000 0.901 61 Q HN 0.789 nan 8.270 nan 0.000 0.429 62 E N 0.277 120.479 120.200 0.004 0.000 2.047 62 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 62 E C 1.927 178.530 176.600 0.004 0.000 0.987 62 E CA 0.711 57.113 56.400 0.004 0.000 0.799 62 E CB 0.097 29.801 29.700 0.005 0.000 0.752 62 E HN 0.152 nan 8.360 nan 0.000 0.449 63 K N 0.638 121.041 120.400 0.005 0.000 2.127 63 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 63 K C 2.199 178.801 176.600 0.004 0.000 1.047 63 K CA 0.866 57.156 56.287 0.005 0.000 0.927 63 K CB -0.145 32.360 32.500 0.007 0.000 0.716 63 K HN 0.154 nan 8.250 nan 0.000 0.450 64 L N 0.877 122.102 121.223 0.003 0.000 1.961 64 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 64 L C 2.213 179.084 176.870 0.000 0.000 1.072 64 L CA 1.605 56.445 54.840 0.001 0.000 0.749 64 L CB -0.349 41.709 42.059 -0.001 0.000 0.889 64 L HN 0.284 nan 8.230 nan 0.000 0.432 65 E N -0.281 119.919 120.200 0.000 0.000 2.171 65 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 65 E C 2.211 178.812 176.600 0.001 0.000 0.997 65 E CA 1.135 57.535 56.400 -0.000 0.000 0.810 65 E CB -0.108 29.592 29.700 0.000 0.000 0.738 65 E HN 0.499 nan 8.360 nan 0.000 0.467 66 L N 0.235 121.459 121.223 0.001 0.000 2.023 66 L HA -0.131 4.208 4.340 -0.001 0.000 0.205 66 L C 2.654 179.525 176.870 0.001 0.000 1.073 66 L CA 0.964 55.805 54.840 0.001 0.000 0.745 66 L CB -0.576 41.484 42.059 0.002 0.000 0.900 66 L HN 0.139 nan 8.230 nan 0.000 0.435 67 A N -0.118 122.703 122.820 0.001 0.000 1.908 67 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 67 A C 2.184 179.768 177.584 0.001 0.000 1.181 67 A CA 1.786 53.824 52.037 0.001 0.000 0.627 67 A CB -0.509 18.492 19.000 0.002 0.000 0.818 67 A HN 0.428 nan 8.150 nan 0.000 0.445 68 E N -0.490 119.710 120.200 0.000 0.000 2.077 68 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 68 E C 2.113 178.712 176.600 -0.000 0.000 0.989 68 E CA 1.214 57.614 56.400 -0.000 0.000 0.800 68 E CB -0.106 29.593 29.700 -0.001 0.000 0.746 68 E HN 0.552 nan 8.360 nan 0.000 0.452 69 K N 0.751 121.151 120.400 0.000 0.000 2.020 69 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 69 K C 2.155 178.755 176.600 0.000 0.000 1.050 69 K CA 1.331 57.618 56.287 0.000 0.000 0.929 69 K CB -0.030 32.470 32.500 0.000 0.000 0.714 69 K HN -0.030 nan 8.250 nan 0.000 0.443 70 K N -0.014 120.386 120.400 0.001 0.000 2.032 70 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 70 K C 2.157 178.758 176.600 0.000 0.000 1.048 70 K CA 1.274 57.561 56.287 0.001 0.000 0.927 70 K CB -0.178 32.322 32.500 0.001 0.000 0.712 70 K HN 0.162 nan 8.250 nan 0.000 0.441 71 A N 1.196 124.017 122.820 0.000 0.000 1.892 71 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 71 A C 2.280 179.864 177.584 0.000 0.000 1.188 71 A CA 2.691 54.728 52.037 0.000 0.000 0.631 71 A CB -1.285 17.715 19.000 -0.000 0.000 0.822 71 A HN 0.552 nan 8.150 nan 0.000 0.447 72 T N -0.439 114.115 114.554 -0.000 0.000 2.821 72 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 72 T C 1.466 176.165 174.700 -0.000 0.000 1.046 72 T CA 1.631 63.731 62.100 -0.000 0.000 1.139 72 T CB -0.738 68.129 68.868 -0.000 0.000 0.871 72 T HN 0.690 nan 8.240 nan 0.000 0.454 73 D N 2.938 123.338 120.400 0.000 0.000 2.097 73 D HA -0.024 4.615 4.640 -0.001 0.000 0.195 73 D C 2.284 178.584 176.300 0.000 0.000 0.989 73 D CA 1.357 55.357 54.000 0.000 0.000 0.827 73 D CB -0.866 39.934 40.800 0.000 0.000 0.966 73 D HN 0.536 nan 8.370 nan 0.000 0.456 74 A N 0.549 123.369 122.820 0.000 0.000 1.902 74 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 74 A C 2.224 179.808 177.584 0.000 0.000 1.181 74 A CA 1.713 53.751 52.037 0.000 0.000 0.623 74 A CB -0.819 18.181 19.000 0.000 0.000 0.818 74 A HN 0.308 nan 8.150 nan 0.000 0.443 75 E N -0.430 119.770 120.200 0.000 0.000 2.118 75 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 75 E C 2.321 178.920 176.600 -0.000 0.000 0.992 75 E CA 0.913 57.312 56.400 -0.000 0.000 0.804 75 E CB -0.259 29.441 29.700 -0.000 0.000 0.741 75 E HN 0.629 nan 8.360 nan 0.000 0.458 76 A N 2.203 125.023 122.820 -0.000 0.000 1.877 76 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 76 A C 1.859 179.443 177.584 -0.000 0.000 1.186 76 A CA 2.077 54.114 52.037 -0.000 0.000 0.620 76 A CB -0.636 18.364 19.000 -0.000 0.000 0.822 76 A HN 0.393 nan 8.150 nan 0.000 0.443 77 D N -0.278 120.123 120.400 0.000 0.000 2.144 77 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 77 D C 1.735 178.035 176.300 0.000 0.000 0.984 77 D CA 1.450 55.450 54.000 0.000 0.000 0.834 77 D CB -1.039 39.762 40.800 0.000 0.000 0.955 77 D HN 0.227 nan 8.370 nan 0.000 0.465 78 V N 0.607 120.521 119.914 0.000 0.000 2.343 78 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 78 V C 2.473 178.567 176.094 0.000 0.000 1.051 78 V CA 2.364 64.664 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 0.361 nan 8.190 nan 0.000 0.451 79 A N -0.869 121.951 122.820 -0.000 0.000 1.883 79 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 79 A C 2.476 180.060 177.584 -0.000 0.000 1.186 79 A CA 2.624 54.661 52.037 -0.000 0.000 0.624 79 A CB -1.107 17.893 19.000 -0.000 0.000 0.822 79 A HN 0.578 nan 8.150 nan 0.000 0.444 80 S N -0.374 115.326 115.700 -0.000 0.000 2.359 80 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 80 S C 1.851 176.451 174.600 0.000 0.000 1.035 80 S CA 1.609 59.809 58.200 -0.000 0.000 1.018 80 S CB -0.479 62.721 63.200 0.000 0.000 0.876 80 S HN 0.496 nan 8.310 nan 0.000 0.448 81 L N 1.423 122.646 121.223 0.000 0.000 2.093 81 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 81 L C 2.348 179.218 176.870 0.000 0.000 1.085 81 L CA 0.848 55.688 54.840 0.000 0.000 0.755 81 L CB -0.572 41.487 42.059 0.000 0.000 0.904 81 L HN 0.238 nan 8.230 nan 0.000 0.435 82 N N 0.277 118.977 118.700 0.000 0.000 2.120 82 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 82 N C 1.949 177.459 175.510 -0.000 0.000 1.024 82 N CA 1.151 54.201 53.050 0.000 0.000 0.852 82 N CB -0.057 38.429 38.487 -0.000 0.000 1.003 82 N HN 0.168 nan 8.380 nan 0.000 0.424 83 R N 0.433 120.933 120.500 -0.000 0.000 2.083 83 R HA 0.007 4.346 4.340 -0.001 0.000 0.237 83 R C 2.251 178.551 176.300 -0.000 0.000 1.137 83 R CA 1.153 57.252 56.100 -0.000 0.000 0.951 83 R CB -0.063 30.237 30.300 -0.000 0.000 0.851 83 R HN 0.195 nan 8.270 nan 0.000 0.434 84 R N 0.356 120.856 120.500 -0.000 0.000 2.083 84 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 84 R C 2.379 178.679 176.300 0.000 0.000 1.137 84 R CA 1.573 57.673 56.100 0.000 0.000 0.951 84 R CB -0.363 29.938 30.300 0.000 0.000 0.851 84 R HN 0.299 nan 8.270 nan 0.000 0.434 85 I N 0.838 121.408 120.570 0.000 0.000 2.179 85 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 85 I C 2.043 178.160 176.117 0.000 0.000 1.088 85 I CA 1.592 62.892 61.300 0.000 0.000 1.357 85 I CB -0.049 37.951 38.000 0.000 0.000 1.051 85 I HN 0.330 nan 8.210 nan 0.000 0.409 86 Q N 0.354 120.154 119.800 -0.000 0.000 2.061 86 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 86 Q C 2.354 178.354 176.000 -0.000 0.000 0.984 86 Q CA 1.875 57.678 55.803 -0.000 0.000 0.846 86 Q CB -0.156 28.582 28.738 -0.000 0.000 0.902 86 Q HN 0.572 nan 8.270 nan 0.000 0.421 87 L N -0.414 120.809 121.223 -0.000 0.000 2.012 87 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 87 L C 2.431 179.301 176.870 -0.000 0.000 1.073 87 L CA 0.867 55.707 54.840 -0.000 0.000 0.748 87 L CB -0.523 41.536 42.059 -0.000 0.000 0.891 87 L HN 0.157 nan 8.230 nan 0.000 0.431 88 V N -0.260 119.654 119.914 -0.000 0.000 2.427 88 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 88 V C 2.356 178.450 176.094 0.000 0.000 1.051 88 V CA 1.773 64.073 62.300 0.000 0.000 1.048 88 V CB -0.045 31.778 31.823 0.000 0.000 0.666 88 V HN 0.450 nan 8.190 nan 0.000 0.456 89 E N -0.562 119.638 120.200 0.000 0.000 2.110 89 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 89 E C 2.217 178.817 176.600 -0.000 0.000 0.988 89 E CA 1.524 57.924 56.400 0.000 0.000 0.804 89 E CB -0.028 29.672 29.700 0.000 0.000 0.745 89 E HN 0.670 nan 8.360 nan 0.000 0.458 90 E N 0.193 120.393 120.200 -0.000 0.000 2.152 90 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 90 E C 1.778 178.378 176.600 -0.000 0.000 0.983 90 E CA 0.508 56.908 56.400 -0.000 0.000 0.818 90 E CB 0.097 29.797 29.700 -0.000 0.000 0.758 90 E HN 0.252 nan 8.360 nan 0.000 0.467 91 E N 0.290 120.490 120.200 -0.000 0.000 2.267 91 E HA -0.178 4.171 4.350 -0.001 0.000 0.197 91 E C 1.935 178.535 176.600 -0.000 0.000 0.998 91 E CA 0.492 56.892 56.400 -0.000 0.000 0.830 91 E CB 0.130 29.830 29.700 -0.000 0.000 0.751 91 E HN 0.270 nan 8.360 nan 0.000 0.491 92 L N 0.675 121.898 121.223 -0.000 0.000 2.049 92 L HA -0.159 4.180 4.340 -0.001 0.000 0.203 92 L C 2.177 179.047 176.870 -0.000 0.000 1.074 92 L CA 1.222 56.062 54.840 -0.000 0.000 0.749 92 L CB -0.701 41.358 42.059 0.000 0.000 0.907 92 L HN 0.134 nan 8.230 nan 0.000 0.439 93 D N -0.004 120.396 120.400 -0.000 0.000 2.149 93 D HA -0.253 4.386 4.640 -0.001 0.000 0.194 93 D C 2.096 178.396 176.300 -0.000 0.000 1.001 93 D CA 1.333 55.333 54.000 -0.000 0.000 0.849 93 D CB -0.345 40.455 40.800 -0.000 0.000 0.939 93 D HN 0.150 nan 8.370 nan 0.000 0.449 94 R N 0.282 120.782 120.500 -0.000 0.000 2.080 94 R HA -0.041 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 1.556 57.656 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 0.743 123.563 122.820 -0.000 0.000 1.865 95 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 95 A C 2.058 179.642 177.584 -0.000 0.000 1.191 95 A CA 1.469 53.506 52.037 -0.000 0.000 0.623 95 A CB -0.595 18.405 19.000 -0.000 0.000 0.826 95 A HN 0.387 nan 8.150 nan 0.000 0.444 96 Q N -1.038 118.762 119.800 -0.000 0.000 2.124 96 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 96 Q C 2.118 178.118 176.000 -0.000 0.000 0.977 96 Q CA 1.532 57.335 55.803 -0.000 0.000 0.850 96 Q CB -0.095 28.643 28.738 -0.000 0.000 0.901 96 Q HN 0.794 nan 8.270 nan 0.000 0.429 97 E N 0.188 120.388 120.200 -0.000 0.000 2.028 97 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 97 E C 1.974 178.574 176.600 -0.000 0.000 0.988 97 E CA 0.826 57.226 56.400 -0.000 0.000 0.799 97 E CB 0.104 29.804 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 -0.081 4.258 4.340 -0.001 0.000 0.229 98 R C 2.367 178.667 176.300 -0.000 0.000 1.110 98 R CA 0.517 56.617 56.100 -0.000 0.000 0.988 98 R CB -0.142 30.158 30.300 -0.000 0.000 0.871 98 R HN 0.227 nan 8.270 nan 0.000 0.458 99 L N -0.079 121.144 121.223 -0.000 0.000 2.005 99 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 99 L C 2.351 179.221 176.870 -0.000 0.000 1.072 99 L CA 1.536 56.376 54.840 -0.000 0.000 0.744 99 L CB -0.615 41.444 42.059 -0.000 0.000 0.895 99 L HN 0.283 nan 8.230 nan 0.000 0.433 100 A N -0.092 122.728 122.820 -0.000 0.000 1.927 100 A HA -0.306 4.013 4.320 -0.001 0.000 0.220 100 A C 2.285 179.869 177.584 -0.000 0.000 1.185 100 A CA 2.808 54.845 52.037 -0.000 0.000 0.639 100 A CB -1.149 17.851 19.000 -0.000 0.000 0.820 100 A HN 0.643 nan 8.150 nan 0.000 0.451 101 T N -2.073 112.481 114.554 -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 1.710 63.810 62.100 -0.000 0.000 1.144 101 T CB -0.746 68.122 68.868 -0.000 0.000 0.866 101 T HN 0.649 nan 8.240 nan 0.000 0.434 102 A N 1.653 124.473 122.820 -0.000 0.000 1.877 102 A HA 0.137 4.456 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 1.355 53.392 52.037 -0.000 0.000 0.620 102 A CB -1.017 17.983 19.000 -0.000 0.000 0.822 102 A HN 0.520 nan 8.150 nan 0.000 0.443 103 L N -1.054 120.169 121.223 -0.000 0.000 2.046 103 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 103 L C 2.954 179.824 176.870 -0.000 0.000 1.077 103 L CA 1.598 56.438 54.840 -0.000 0.000 0.747 103 L CB -0.506 41.553 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 -0.287 4.052 4.340 -0.001 0.000 0.204 104 Q C 2.254 178.254 176.000 -0.000 0.000 0.984 104 Q CA 1.717 57.520 55.803 -0.000 0.000 0.846 104 Q CB -0.035 28.703 28.738 -0.000 0.000 0.902 104 Q HN 0.325 nan 8.270 nan 0.000 0.421 105 K N 0.535 120.935 120.400 -0.000 0.000 2.063 105 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 105 K C 2.053 178.653 176.600 -0.000 0.000 1.048 105 K CA 0.889 57.175 56.287 -0.000 0.000 0.928 105 K CB -0.130 32.370 32.500 -0.000 0.000 0.713 105 K HN 0.192 nan 8.250 nan 0.000 0.442 106 L N 0.935 122.158 121.223 -0.000 0.000 1.976 106 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 106 L C 2.211 179.081 176.870 -0.000 0.000 1.071 106 L CA 1.645 56.485 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 0.317 nan 8.230 nan 0.000 0.432 107 E N -0.473 119.727 120.200 -0.000 0.000 2.097 107 E HA -0.288 4.061 4.350 -0.001 0.000 0.196 107 E C 2.015 178.615 176.600 -0.000 0.000 1.000 107 E CA 1.555 57.955 56.400 -0.000 0.000 0.804 107 E CB -0.038 29.662 29.700 -0.000 0.000 0.740 107 E HN 0.555 nan 8.360 nan 0.000 0.454 108 E N 0.230 120.430 120.200 -0.000 0.000 2.028 108 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 108 E C 2.126 178.726 176.600 -0.000 0.000 0.988 108 E CA 0.865 57.265 56.400 -0.000 0.000 0.799 108 E CB -0.109 29.591 29.700 -0.000 0.000 0.755 108 E HN 0.218 nan 8.360 nan 0.000 0.447 109 A N 1.254 124.074 122.820 -0.000 0.000 1.902 109 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 109 A C 1.964 179.548 177.584 -0.000 0.000 1.181 109 A CA 1.547 53.584 52.037 -0.000 0.000 0.623 109 A CB -0.444 18.556 19.000 -0.000 0.000 0.818 109 A HN 0.189 nan 8.150 nan 0.000 0.443 110 E N -0.395 119.805 120.200 -0.000 0.000 2.051 110 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 110 E C 2.106 178.706 176.600 -0.000 0.000 0.991 110 E CA 1.308 57.708 56.400 -0.000 0.000 0.799 110 E CB -0.096 29.604 29.700 -0.000 0.000 0.748 110 E HN 0.557 nan 8.360 nan 0.000 0.449 111 K N 0.012 120.412 120.400 -0.000 0.000 2.009 111 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 111 K C 2.164 178.764 176.600 -0.000 0.000 1.049 111 K CA 1.175 57.462 56.287 -0.000 0.000 0.929 111 K CB -0.207 32.293 32.500 -0.000 0.000 0.714 111 K HN 0.073 nan 8.250 nan 0.000 0.440 112 A N 1.309 124.129 122.820 -0.000 0.000 1.908 112 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 112 A C 2.327 179.911 177.584 -0.000 0.000 1.181 112 A CA 2.136 54.173 52.037 -0.000 0.000 0.627 112 A CB -0.748 18.251 19.000 -0.000 0.000 0.818 112 A HN 0.415 nan 8.150 nan 0.000 0.445 113 A N 1.165 123.985 122.820 -0.000 0.000 1.865 113 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 113 A C 1.767 179.351 177.584 -0.000 0.000 1.191 113 A CA 2.239 54.276 52.037 -0.000 0.000 0.623 113 A CB -0.907 18.093 19.000 -0.000 0.000 0.826 113 A HN 0.720 nan 8.150 nan 0.000 0.444 114 D N -0.359 120.041 120.400 -0.000 0.000 2.117 114 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 114 D C 1.635 177.935 176.300 -0.000 0.000 0.987 114 D CA 1.730 55.730 54.000 -0.000 0.000 0.829 114 D CB -0.692 40.108 40.800 -0.000 0.000 0.961 114 D HN 0.635 nan 8.370 nan 0.000 0.460 115 E N -0.038 120.162 120.200 -0.000 0.000 2.051 115 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 115 E C 2.143 178.743 176.600 -0.000 0.000 0.991 115 E CA 1.239 57.639 56.400 -0.000 0.000 0.799 115 E CB -0.081 29.619 29.700 -0.000 0.000 0.748 115 E HN 0.201 nan 8.360 nan 0.000 0.449 116 S N 0.341 116.041 115.700 -0.000 0.000 2.402 116 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 116 S C 1.732 176.332 174.600 -0.000 0.000 1.021 116 S CA 0.761 58.961 58.200 -0.000 0.000 0.974 116 S CB -0.071 63.129 63.200 -0.000 0.000 0.800 116 S HN 0.244 nan 8.310 nan 0.000 0.484 117 E N 0.697 120.897 120.200 -0.000 0.000 2.047 117 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 117 E C 2.415 179.015 176.600 -0.000 0.000 0.987 117 E CA 0.677 57.077 56.400 -0.000 0.000 0.799 117 E CB -0.025 29.675 29.700 -0.000 0.000 0.752 117 E HN 0.299 nan 8.360 nan 0.000 0.449 118 R N -0.245 120.255 120.500 -0.000 0.000 2.083 118 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 118 R C 2.427 178.727 176.300 -0.000 0.000 1.137 118 R CA 1.385 57.484 56.100 -0.000 0.000 0.951 118 R CB -0.496 29.804 30.300 -0.000 0.000 0.851 118 R HN 0.205 nan 8.270 nan 0.000 0.434 119 G N 0.692 109.491 108.800 -0.000 0.000 2.440 119 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 119 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 119 G C 1.394 176.294 174.900 -0.000 0.000 1.154 119 G CA 0.867 45.967 45.100 -0.000 0.000 0.767 119 G HN 0.268 nan 8.290 nan 0.000 0.552 120 M N 0.051 119.651 119.600 -0.000 0.000 2.073 120 M HA -0.068 4.411 4.480 -0.001 0.000 0.258 120 M C 2.542 178.842 176.300 -0.001 0.000 1.070 120 M CA 2.210 57.510 55.300 -0.001 0.000 1.103 120 M CB -0.189 32.411 32.600 -0.001 0.000 1.321 120 M HN 0.217 nan 8.290 nan 0.000 0.405 121 K N -0.744 119.656 120.400 -0.000 0.000 2.020 121 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 121 K C 1.791 178.391 176.600 -0.000 0.000 1.050 121 K CA 1.998 58.284 56.287 -0.000 0.000 0.929 121 K CB -0.437 32.062 32.500 -0.000 0.000 0.714 121 K HN 0.285 nan 8.250 nan 0.000 0.443 122 V N 1.015 120.928 119.914 -0.000 0.000 2.343 122 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 122 V C 2.155 178.249 176.094 -0.001 0.000 1.051 122 V CA 1.729 64.028 62.300 -0.000 0.000 1.036 122 V CB -0.203 31.620 31.823 -0.000 0.000 0.654 122 V HN 0.356 nan 8.190 nan 0.000 0.451 123 I N -0.276 120.294 120.570 -0.001 0.000 2.439 123 I HA -0.179 3.991 4.170 -0.001 0.000 0.251 123 I C 2.335 178.451 176.117 -0.001 0.000 1.139 123 I CA 1.760 63.059 61.300 -0.001 0.000 1.438 123 I CB -0.226 37.773 38.000 -0.001 0.000 1.085 123 I HN 0.394 nan 8.210 nan 0.000 0.427 124 E N -0.464 119.736 120.200 -0.001 0.000 2.051 124 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 124 E C 2.305 178.904 176.600 -0.001 0.000 0.991 124 E CA 1.464 57.864 56.400 -0.001 0.000 0.799 124 E CB -0.062 29.637 29.700 -0.001 0.000 0.748 124 E HN 0.419 nan 8.360 nan 0.000 0.449 125 S N -0.091 115.608 115.700 -0.001 0.000 2.359 125 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 125 S C 1.866 176.466 174.600 -0.001 0.000 1.035 125 S CA 1.053 59.253 58.200 -0.001 0.000 1.018 125 S CB -0.147 63.052 63.200 -0.001 0.000 0.876 125 S HN 0.228 nan 8.310 nan 0.000 0.448 126 R N 0.605 121.104 120.500 -0.001 0.000 2.080 126 R HA -0.088 4.251 4.340 -0.001 0.000 0.236 126 R C 2.586 178.885 176.300 -0.001 0.000 1.137 126 R CA 1.333 57.432 56.100 -0.001 0.000 0.943 126 R CB -0.603 29.696 30.300 -0.001 0.000 0.846 126 R HN 0.412 nan 8.270 nan 0.000 0.431 127 A N 0.850 123.669 122.820 -0.001 0.000 1.927 127 A HA -0.288 4.032 4.320 -0.001 0.000 0.220 127 A C 2.057 179.640 177.584 -0.001 0.000 1.185 127 A CA 1.601 53.638 52.037 -0.001 0.000 0.639 127 A CB -0.552 18.447 19.000 -0.001 0.000 0.820 127 A HN 0.416 nan 8.150 nan 0.000 0.451 128 Q N -1.004 118.795 119.800 -0.001 0.000 2.050 128 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 128 Q C 2.291 178.291 176.000 -0.001 0.000 0.980 128 Q CA 1.810 57.612 55.803 -0.001 0.000 0.840 128 Q CB -0.164 28.573 28.738 -0.001 0.000 0.898 128 Q HN 0.719 nan 8.270 nan 0.000 0.424 129 K N 0.461 120.860 120.400 -0.001 0.000 2.063 129 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 129 K C 1.570 178.169 176.600 -0.001 0.000 1.048 129 K CA 1.941 58.227 56.287 -0.001 0.000 0.928 129 K CB 0.019 32.518 32.500 -0.001 0.000 0.713 129 K HN 0.301 nan 8.250 nan 0.000 0.442 130 D N -0.268 120.131 120.400 -0.001 0.000 2.085 130 D HA -0.178 4.461 4.640 -0.001 0.000 0.199 130 D C 1.635 177.934 176.300 -0.002 0.000 0.981 130 D CA 1.019 55.018 54.000 -0.002 0.000 0.834 130 D CB -0.571 40.228 40.800 -0.002 0.000 0.992 130 D HN 0.244 nan 8.370 nan 0.000 0.457 131 E N 0.487 120.685 120.200 -0.002 0.000 2.164 131 E HA -0.316 4.033 4.350 -0.001 0.000 0.206 131 E C 2.047 178.645 176.600 -0.003 0.000 1.032 131 E CA 1.641 58.039 56.400 -0.003 0.000 0.832 131 E CB -0.087 29.611 29.700 -0.002 0.000 0.742 131 E HN 0.464 nan 8.360 nan 0.000 0.460 132 E N 0.134 120.333 120.200 -0.002 0.000 2.058 132 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 132 E C 2.124 178.722 176.600 -0.002 0.000 0.997 132 E CA 1.060 57.458 56.400 -0.002 0.000 0.801 132 E CB -0.003 29.697 29.700 -0.002 0.000 0.746 132 E HN 0.142 nan 8.360 nan 0.000 0.450 133 K N 0.256 120.655 120.400 -0.002 0.000 2.044 133 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 133 K C 2.215 178.813 176.600 -0.003 0.000 1.049 133 K CA 1.394 57.680 56.287 -0.002 0.000 0.927 133 K CB -0.172 32.327 32.500 -0.002 0.000 0.713 133 K HN 0.139 nan 8.250 nan 0.000 0.443 134 M N 0.980 120.578 119.600 -0.003 0.000 2.065 134 M HA -0.253 4.226 4.480 -0.001 0.000 0.259 134 M C 1.937 178.233 176.300 -0.005 0.000 1.071 134 M CA 1.770 57.068 55.300 -0.005 0.000 1.109 134 M CB -0.085 32.512 32.600 -0.005 0.000 1.313 134 M HN 0.137 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 -0.271 4.078 4.350 -0.001 0.000 0.196 135 E C 1.914 178.511 176.600 -0.005 0.000 1.000 135 E CA 1.770 58.166 56.400 -0.006 0.000 0.804 135 E CB -0.334 29.363 29.700 -0.005 0.000 0.740 135 E HN 0.578 nan 8.360 nan 0.000 0.454 136 I N 0.820 121.388 120.570 -0.004 0.000 2.315 136 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 136 I C 2.362 178.477 176.117 -0.004 0.000 1.117 136 I CA 1.240 62.538 61.300 -0.003 0.000 1.404 136 I CB 0.076 38.075 38.000 -0.002 0.000 1.071 136 I HN 0.141 nan 8.210 nan 0.000 0.419 137 Q N 0.090 119.887 119.800 -0.004 0.000 1.990 137 Q HA -0.298 4.041 4.340 -0.001 0.000 0.200 137 Q C 2.103 178.098 176.000 -0.008 0.000 0.980 137 Q CA 2.021 57.821 55.803 -0.005 0.000 0.832 137 Q CB -0.257 28.478 28.738 -0.005 0.000 0.897 137 Q HN 0.467 nan 8.270 nan 0.000 0.427 138 E N 0.575 120.769 120.200 -0.010 0.000 2.164 138 E HA -0.271 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 1.439 57.831 56.400 -0.014 0.000 0.832 138 E CB -0.167 29.526 29.700 -0.013 0.000 0.742 138 E HN 0.350 nan 8.360 nan 0.000 0.460 139 I N 0.306 120.868 120.570 -0.012 0.000 2.233 139 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 139 I C 2.472 178.584 176.117 -0.009 0.000 1.093 139 I CA 1.191 62.484 61.300 -0.011 0.000 1.380 139 I CB -0.056 37.940 38.000 -0.007 0.000 1.067 139 I HN 0.189 nan 8.210 nan 0.000 0.413 140 Q N 0.115 119.911 119.800 -0.006 0.000 2.308 140 Q HA -0.215 4.124 4.340 -0.001 0.000 0.209 140 Q C 1.981 177.979 176.000 -0.004 0.000 0.985 140 Q CA 1.489 57.291 55.803 -0.002 0.000 0.881 140 Q CB -0.027 28.710 28.738 -0.002 0.000 0.917 140 Q HN 0.595 nan 8.270 nan 0.000 0.443 141 L N -1.028 120.188 121.223 -0.011 0.000 2.221 141 L HA -0.026 4.313 4.340 -0.001 0.000 0.202 141 L C 2.136 178.986 176.870 -0.033 0.000 1.074 141 L CA 0.472 55.302 54.840 -0.018 0.000 0.795 141 L CB -0.329 41.718 42.059 -0.020 0.000 0.960 141 L HN -0.072 nan 8.230 nan 0.000 0.458 142 K N 0.715 121.086 120.400 -0.048 0.000 2.113 142 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 142 K C 1.982 178.548 176.600 -0.057 0.000 1.047 142 K CA 1.663 57.893 56.287 -0.094 0.000 0.928 142 K CB -0.099 32.347 32.500 -0.090 0.000 0.716 142 K HN 0.380 nan 8.250 nan 0.000 0.446 143 E N 0.298 120.497 120.200 -0.002 0.000 2.017 143 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 143 E C 2.131 178.757 176.600 0.042 0.000 0.997 143 E CA 1.094 57.518 56.400 0.039 0.000 0.804 143 E CB -0.151 29.564 29.700 0.025 0.000 0.757 143 E HN 0.320 nan 8.360 nan 0.000 0.448 144 A N 1.673 124.504 122.820 0.018 0.000 1.892 144 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 144 A C 2.021 179.618 177.584 0.021 0.000 1.188 144 A CA 1.721 53.768 52.037 0.015 0.000 0.631 144 A CB -0.434 18.569 19.000 0.006 0.000 0.822 144 A HN 0.060 nan 8.150 nan 0.000 0.447 145 K N -1.698 118.708 120.400 0.010 0.000 2.032 145 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 145 K C 2.153 178.794 176.600 0.070 0.000 1.048 145 K CA 1.591 57.884 56.287 0.010 0.000 0.927 145 K CB -0.336 32.143 32.500 -0.034 0.000 0.712 145 K HN 0.568 nan 8.250 nan 0.000 0.441 146 H N 0.547 119.605 119.070 -0.019 0.000 2.352 146 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 146 H C 1.972 177.281 175.328 -0.033 0.000 1.097 146 H CA 1.172 57.206 56.048 -0.024 0.000 1.311 146 H CB -0.222 29.527 29.762 -0.021 0.000 1.377 146 H HN 0.159 nan 8.280 nan 0.000 0.504 147 I N 0.044 120.666 120.570 0.087 0.000 2.394 147 I HA -0.213 3.956 4.170 -0.001 0.000 0.251 147 I C 2.371 178.478 176.117 -0.018 0.000 1.136 147 I CA 0.995 62.298 61.300 0.004 0.000 1.425 147 I CB -0.189 37.810 38.000 -0.002 0.000 1.079 147 I HN 0.233 nan 8.210 nan 0.000 0.425 148 A N 0.194 123.016 122.820 0.003 0.000 1.908 148 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 148 A C 2.173 179.745 177.584 -0.019 0.000 1.181 148 A CA 2.006 54.037 52.037 -0.011 0.000 0.627 148 A CB -0.655 18.349 19.000 0.006 0.000 0.818 148 A HN 0.537 nan 8.150 nan 0.000 0.445 149 E N -0.174 120.033 120.200 0.010 0.000 2.107 149 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 149 E C 1.701 178.275 176.600 -0.042 0.000 0.982 149 E CA 1.090 57.492 56.400 0.004 0.000 0.809 149 E CB -0.219 29.517 29.700 0.059 0.000 0.756 149 E HN 0.874 nan 8.360 nan 0.000 0.459 150 D N 1.033 121.393 120.400 -0.067 0.000 2.178 150 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 150 D C 1.704 177.921 176.300 -0.138 0.000 0.980 150 D CA 1.343 55.280 54.000 -0.105 0.000 0.842 150 D CB -0.210 40.519 40.800 -0.119 0.000 0.948 150 D HN 0.131 nan 8.370 nan 0.000 0.472 151 A N 1.886 124.612 122.820 -0.157 0.000 1.822 151 A HA -0.177 4.143 4.320 -0.001 0.000 0.214 151 A C 1.908 179.356 177.584 -0.226 0.000 1.245 151 A CA 2.155 54.037 52.037 -0.259 0.000 0.608 151 A CB -1.317 17.538 19.000 -0.242 0.000 0.896 151 A HN 0.385 nan 8.150 nan 0.000 0.457 152 D N -0.363 119.958 120.400 -0.132 0.000 2.369 152 D HA -0.230 4.409 4.640 -0.001 0.000 0.213 152 D C 1.612 177.884 176.300 -0.047 0.000 0.982 152 D CA 1.662 55.620 54.000 -0.070 0.000 0.931 152 D CB -0.437 40.351 40.800 -0.019 0.000 0.889 152 D HN 0.561 nan 8.370 nan 0.000 0.487 153 R N -0.166 120.295 120.500 -0.065 0.000 2.066 153 R HA 0.037 4.377 4.340 -0.001 0.000 0.224 153 R C 2.242 178.517 176.300 -0.041 0.000 1.122 153 R CA 1.055 57.129 56.100 -0.043 0.000 0.974 153 R CB -0.169 30.104 30.300 -0.044 0.000 0.871 153 R HN 0.188 nan 8.270 nan 0.000 0.435 154 K N -0.302 120.045 120.400 -0.088 0.000 2.515 154 K HA -0.132 4.187 4.320 -0.001 0.000 0.196 154 K C 0.401 177.019 176.600 0.029 0.000 1.038 154 K CA 1.164 57.414 56.287 -0.062 0.000 0.967 154 K CB 0.313 32.738 32.500 -0.125 0.000 0.780 154 K HN 0.181 nan 8.250 nan 0.000 0.483 155 Y N 0.003 120.302 120.300 -0.001 0.000 2.512 155 Y HA 0.221 4.771 4.550 0.000 0.000 0.268 155 Y C 1.615 177.515 175.900 0.000 0.000 1.102 155 Y CA -0.625 57.475 58.100 -0.000 0.000 1.261 155 Y CB 0.344 38.805 38.460 0.001 0.000 1.250 155 Y HN 0.061 nan 8.280 nan 0.000 0.506 156 E N 0.746 121.041 120.200 0.159 0.000 2.072 156 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 156 E C 1.552 178.198 176.600 0.077 0.000 0.985 156 E CA 1.274 57.733 56.400 0.098 0.000 0.801 156 E CB 0.128 29.863 29.700 0.059 0.000 0.750 156 E HN 0.537 nan 8.360 nan 0.000 0.452 157 E N 0.288 120.527 120.200 0.064 0.000 2.017 157 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 157 E C 2.220 178.864 176.600 0.072 0.000 0.997 157 E CA 0.936 57.368 56.400 0.053 0.000 0.804 157 E CB -0.052 29.668 29.700 0.034 0.000 0.757 157 E HN 0.031 nan 8.360 nan 0.000 0.448 158 V N 0.999 120.981 119.914 0.113 0.000 2.407 158 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 158 V C 2.150 178.298 176.094 0.089 0.000 1.055 158 V CA 1.909 64.282 62.300 0.121 0.000 1.049 158 V CB -0.386 31.564 31.823 0.211 0.000 0.662 158 V HN 0.344 nan 8.190 nan 0.000 0.455 159 A N -0.874 122.004 122.820 0.097 0.000 1.930 159 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 159 A C 2.347 179.952 177.584 0.036 0.000 1.175 159 A CA 1.574 53.640 52.037 0.048 0.000 0.627 159 A CB -0.504 18.526 19.000 0.050 0.000 0.815 159 A HN 0.486 nan 8.150 nan 0.000 0.443 160 R N -0.463 120.062 120.500 0.042 0.000 2.081 160 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 160 R C 2.299 178.613 176.300 0.023 0.000 1.131 160 R CA 1.744 57.862 56.100 0.029 0.000 0.960 160 R CB -0.219 30.098 30.300 0.028 0.000 0.856 160 R HN 0.543 nan 8.270 nan 0.000 0.436 161 K N 0.655 121.072 120.400 0.029 0.000 2.103 161 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 161 K C 2.098 178.709 176.600 0.017 0.000 1.048 161 K CA 1.070 57.371 56.287 0.024 0.000 0.930 161 K CB -0.088 32.431 32.500 0.031 0.000 0.716 161 K HN 0.157 nan 8.250 nan 0.000 0.444 162 L N 0.277 121.509 121.223 0.016 0.000 1.976 162 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 162 L C 2.301 179.171 176.870 0.001 0.000 1.071 162 L CA 1.278 56.120 54.840 0.004 0.000 0.746 162 L CB -0.407 41.648 42.059 -0.007 0.000 0.890 162 L HN 0.086 nan 8.230 nan 0.000 0.432 163 V N 0.018 119.933 119.914 0.003 0.000 2.380 163 V HA -0.343 3.777 4.120 -0.001 0.000 0.251 163 V C 2.285 178.381 176.094 0.003 0.000 1.063 163 V CA 2.146 64.447 62.300 0.002 0.000 1.055 163 V CB -0.103 31.723 31.823 0.004 0.000 0.657 163 V HN 0.400 nan 8.190 nan 0.000 0.455 164 I N -0.938 119.635 120.570 0.006 0.000 2.202 164 I HA -0.181 3.988 4.170 -0.001 0.000 0.242 164 I C 1.998 178.118 176.117 0.004 0.000 1.091 164 I CA 1.729 63.032 61.300 0.005 0.000 1.368 164 I CB -0.050 37.955 38.000 0.007 0.000 1.058 164 I HN 0.262 nan 8.210 nan 0.000 0.410 165 I N 0.173 120.745 120.570 0.004 0.000 3.001 165 I HA -0.202 3.967 4.170 -0.001 0.000 0.268 165 I C 2.153 178.270 176.117 -0.001 0.000 1.267 165 I CA 1.022 62.323 61.300 0.002 0.000 1.472 165 I CB -0.152 37.849 38.000 0.003 0.000 1.089 165 I HN 0.270 nan 8.210 nan 0.000 0.468 166 E N -0.607 119.592 120.200 -0.002 0.000 2.112 166 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 166 E C 2.235 178.833 176.600 -0.003 0.000 0.979 166 E CA 0.881 57.279 56.400 -0.004 0.000 0.814 166 E CB 0.159 29.855 29.700 -0.007 0.000 0.762 166 E HN 0.365 nan 8.360 nan 0.000 0.460 167 S N 1.223 116.922 115.700 -0.001 0.000 2.368 167 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 167 S C 1.400 175.999 174.600 -0.000 0.000 1.029 167 S CA 1.381 59.580 58.200 -0.001 0.000 0.988 167 S CB -0.302 62.898 63.200 0.000 0.000 0.838 167 S HN 0.457 nan 8.310 nan 0.000 0.462 168 D N 1.836 122.236 120.400 0.000 0.000 2.311 168 D HA -0.123 4.516 4.640 -0.001 0.000 0.212 168 D C 1.632 177.932 176.300 -0.000 0.000 0.972 168 D CA 0.715 54.715 54.000 0.001 0.000 0.887 168 D CB -0.630 40.170 40.800 0.001 0.000 0.915 168 D HN 0.375 nan 8.370 nan 0.000 0.497 169 L N 0.114 121.337 121.223 -0.001 0.000 2.007 169 L HA -0.073 4.266 4.340 -0.001 0.000 0.205 169 L C 2.612 179.481 176.870 -0.002 0.000 1.073 169 L CA 1.367 56.206 54.840 -0.002 0.000 0.744 169 L CB -0.617 41.440 42.059 -0.003 0.000 0.898 169 L HN -0.042 nan 8.230 nan 0.000 0.435 170 E N 0.084 120.283 120.200 -0.002 0.000 2.130 170 E HA -0.256 4.093 4.350 -0.001 0.000 0.196 170 E C 2.354 178.953 176.600 -0.002 0.000 0.998 170 E CA 1.157 57.556 56.400 -0.002 0.000 0.806 170 E CB -0.086 29.612 29.700 -0.003 0.000 0.738 170 E HN 0.355 nan 8.360 nan 0.000 0.459 171 R N 0.217 120.716 120.500 -0.001 0.000 2.070 171 R HA -0.128 4.211 4.340 -0.001 0.000 0.233 171 R C 2.453 178.752 176.300 -0.001 0.000 1.137 171 R CA 1.221 57.320 56.100 -0.001 0.000 0.945 171 R CB -0.366 29.933 30.300 -0.000 0.000 0.845 171 R HN 0.126 nan 8.270 nan 0.000 0.430 172 A N 1.178 123.997 122.820 -0.001 0.000 1.883 172 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 172 A C 1.975 179.559 177.584 -0.001 0.000 1.186 172 A CA 1.585 53.621 52.037 -0.001 0.000 0.624 172 A CB -0.492 18.507 19.000 -0.001 0.000 0.822 172 A HN 0.362 nan 8.150 nan 0.000 0.444 173 E N -0.620 119.580 120.200 -0.002 0.000 2.051 173 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 173 E C 2.112 178.711 176.600 -0.002 0.000 0.991 173 E CA 1.382 57.781 56.400 -0.002 0.000 0.799 173 E CB -0.179 29.520 29.700 -0.002 0.000 0.748 173 E HN 0.728 nan 8.360 nan 0.000 0.449 174 E N 0.310 120.509 120.200 -0.002 0.000 2.058 174 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 174 E C 2.232 178.832 176.600 -0.001 0.000 0.997 174 E CA 0.872 57.271 56.400 -0.001 0.000 0.801 174 E CB -0.031 29.668 29.700 -0.001 0.000 0.746 174 E HN 0.109 nan 8.360 nan 0.000 0.450 175 R N 0.078 120.578 120.500 -0.001 0.000 2.083 175 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 175 R C 2.370 178.670 176.300 -0.001 0.000 1.137 175 R CA 1.130 57.230 56.100 -0.001 0.000 0.951 175 R CB -0.297 30.003 30.300 -0.000 0.000 0.851 175 R HN 0.122 nan 8.270 nan 0.000 0.434 176 A N 1.139 123.959 122.820 -0.001 0.000 1.873 176 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 176 A C 1.950 179.533 177.584 -0.001 0.000 1.193 176 A CA 1.710 53.747 52.037 -0.001 0.000 0.629 176 A CB -0.589 18.410 19.000 -0.001 0.000 0.826 176 A HN 0.381 nan 8.150 nan 0.000 0.447 177 E N -0.470 119.729 120.200 -0.001 0.000 2.058 177 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 177 E C 2.051 178.651 176.600 -0.001 0.000 0.997 177 E CA 1.335 57.735 56.400 -0.001 0.000 0.801 177 E CB -0.296 29.403 29.700 -0.001 0.000 0.746 177 E HN 0.630 nan 8.360 nan 0.000 0.450 178 L N 0.334 121.556 121.223 -0.001 0.000 2.046 178 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 178 L C 2.623 179.493 176.870 -0.001 0.000 1.077 178 L CA 0.859 55.698 54.840 -0.001 0.000 0.747 178 L CB -0.315 41.744 42.059 -0.001 0.000 0.896 178 L HN 0.076 nan 8.230 nan 0.000 0.432 179 S N -0.729 114.971 115.700 -0.001 0.000 2.383 179 S HA -0.194 4.275 4.470 -0.001 0.000 0.227 179 S C 1.859 176.459 174.600 -0.001 0.000 1.026 179 S CA 1.088 59.288 58.200 -0.000 0.000 0.981 179 S CB -0.064 63.136 63.200 -0.000 0.000 0.818 179 S HN 0.372 nan 8.310 nan 0.000 0.472 180 E N 0.328 120.527 120.200 -0.001 0.000 2.077 180 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 180 E C 2.238 178.838 176.600 -0.001 0.000 0.989 180 E CA 0.955 57.355 56.400 -0.001 0.000 0.800 180 E CB -0.390 29.309 29.700 -0.001 0.000 0.746 180 E HN 0.537 nan 8.360 nan 0.000 0.452 181 G N 1.264 110.064 108.800 -0.001 0.000 2.459 181 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 181 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 181 G C 1.474 176.374 174.900 -0.001 0.000 1.183 181 G CA 0.905 46.005 45.100 -0.001 0.000 0.776 181 G HN 0.134 nan 8.290 nan 0.000 0.552 182 K N -0.579 119.821 120.400 -0.000 0.000 2.020 182 K HA -0.169 4.150 4.320 -0.001 0.000 0.212 182 K C 2.612 179.211 176.600 -0.000 0.000 1.050 182 K CA 1.355 57.642 56.287 -0.000 0.000 0.929 182 K CB -0.614 31.886 32.500 -0.000 0.000 0.714 182 K HN 0.358 nan 8.250 nan 0.000 0.443 183 C N 0.394 119.694 119.300 -0.000 0.000 2.393 183 C HA -0.208 4.251 4.460 -0.001 0.000 0.276 183 C C 2.844 177.834 174.990 -0.000 0.000 1.215 183 C CA 1.413 60.431 59.018 -0.000 0.000 1.743 183 C CB -0.985 26.754 27.740 -0.000 0.000 2.044 183 C HN 0.597 nan 8.230 nan 0.000 0.464 184 A N -0.374 122.446 122.820 -0.001 0.000 1.865 184 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 184 A C 2.051 179.635 177.584 -0.001 0.000 1.191 184 A CA 2.083 54.120 52.037 -0.001 0.000 0.623 184 A CB -0.910 18.089 19.000 -0.001 0.000 0.826 184 A HN 0.786 nan 8.150 nan 0.000 0.444 185 E N -0.467 119.733 120.200 -0.001 0.000 2.049 185 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 185 E C 2.026 178.626 176.600 -0.000 0.000 1.007 185 E CA 1.498 57.898 56.400 -0.000 0.000 0.809 185 E CB -0.308 29.392 29.700 -0.000 0.000 0.749 185 E HN 0.641 nan 8.360 nan 0.000 0.450 186 L N 0.543 121.766 121.223 -0.000 0.000 1.994 186 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 186 L C 2.593 179.463 176.870 -0.000 0.000 1.071 186 L CA 1.381 56.221 54.840 0.000 0.000 0.745 186 L CB -0.423 41.636 42.059 0.000 0.000 0.892 186 L HN 0.142 nan 8.230 nan 0.000 0.431 187 E N -0.073 120.127 120.200 -0.000 0.000 2.147 187 E HA -0.301 4.048 4.350 -0.001 0.000 0.199 187 E C 2.121 178.721 176.600 -0.001 0.000 1.005 187 E CA 1.581 57.980 56.400 -0.000 0.000 0.810 187 E CB 0.063 29.762 29.700 -0.001 0.000 0.736 187 E HN 0.424 nan 8.360 nan 0.000 0.460 188 E N 0.143 120.342 120.200 -0.001 0.000 2.028 188 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 188 E C 1.930 178.530 176.600 -0.001 0.000 0.988 188 E CA 0.874 57.274 56.400 -0.001 0.000 0.799 188 E CB 0.027 29.727 29.700 -0.001 0.000 0.755 188 E HN 0.245 nan 8.360 nan 0.000 0.447 189 E N -0.014 120.186 120.200 -0.000 0.000 2.273 189 E HA -0.216 4.133 4.350 -0.001 0.000 0.198 189 E C 1.936 178.536 176.600 0.000 0.000 1.002 189 E CA 0.741 57.141 56.400 -0.000 0.000 0.828 189 E CB 0.048 29.748 29.700 0.000 0.000 0.747 189 E HN 0.288 nan 8.360 nan 0.000 0.491 190 L N -0.217 121.006 121.223 -0.000 0.000 2.145 190 L HA -0.038 4.301 4.340 -0.001 0.000 0.201 190 L C 2.304 179.174 176.870 -0.000 0.000 1.075 190 L CA 0.572 55.412 54.840 -0.000 0.000 0.773 190 L CB -0.313 41.746 42.059 -0.000 0.000 0.936 190 L HN -0.122 nan 8.230 nan 0.000 0.451 191 K N 0.409 120.808 120.400 -0.001 0.000 2.074 191 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 191 K C 2.215 178.814 176.600 -0.001 0.000 1.048 191 K CA 2.218 58.505 56.287 -0.001 0.000 0.926 191 K CB -0.431 32.068 32.500 -0.001 0.000 0.713 191 K HN 0.534 nan 8.250 nan 0.000 0.444 192 T N -0.872 113.681 114.554 -0.001 0.000 2.737 192 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 192 T C 2.062 176.761 174.700 -0.001 0.000 1.038 192 T CA 1.168 63.267 62.100 -0.001 0.000 1.144 192 T CB -0.717 68.151 68.868 -0.001 0.000 0.866 192 T HN -0.012 nan 8.240 nan 0.000 0.434 193 V N 2.796 122.710 119.914 0.000 0.000 2.358 193 V HA -0.158 3.961 4.120 -0.001 0.000 0.246 193 V C 3.118 179.213 176.094 0.000 0.000 1.047 193 V CA 2.541 64.842 62.300 0.001 0.000 1.035 193 V CB -1.023 30.801 31.823 0.001 0.000 0.658 193 V HN 0.895 nan 8.190 nan 0.000 0.452 194 T N -1.866 112.688 114.554 0.000 0.000 2.833 194 T HA -0.201 4.148 4.350 -0.001 0.000 0.269 194 T C 1.782 176.482 174.700 -0.001 0.000 1.054 194 T CA 1.724 63.824 62.100 -0.000 0.000 1.135 194 T CB -0.550 68.318 68.868 -0.000 0.000 0.869 194 T HN 0.406 nan 8.240 nan 0.000 0.466 195 N N 1.768 120.467 118.700 -0.002 0.000 2.171 195 N HA -0.004 4.736 4.740 -0.001 0.000 0.184 195 N C 1.870 177.378 175.510 -0.003 0.000 1.021 195 N CA 0.707 53.755 53.050 -0.003 0.000 0.854 195 N CB -0.778 37.707 38.487 -0.003 0.000 0.994 195 N HN 0.273 nan 8.380 nan 0.000 0.426 196 N N 0.635 119.333 118.700 -0.002 0.000 2.258 196 N HA -0.088 4.651 4.740 -0.001 0.000 0.187 196 N C 1.565 177.074 175.510 -0.001 0.000 1.012 196 N CA 0.538 53.587 53.050 -0.002 0.000 0.870 196 N CB -0.164 38.323 38.487 -0.000 0.000 0.977 196 N HN 0.312 nan 8.380 nan 0.000 0.434 197 L N 0.459 121.682 121.223 -0.001 0.000 2.007 197 L HA -0.106 4.233 4.340 -0.001 0.000 0.205 197 L C 2.226 179.096 176.870 -0.000 0.000 1.073 197 L CA 1.052 55.892 54.840 0.001 0.000 0.744 197 L CB -0.395 41.664 42.059 0.001 0.000 0.898 197 L HN 0.068 nan 8.230 nan 0.000 0.435 198 K N -0.137 120.262 120.400 -0.002 0.000 2.127 198 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 198 K C 2.301 178.897 176.600 -0.006 0.000 1.047 198 K CA 1.738 58.023 56.287 -0.003 0.000 0.927 198 K CB -0.217 32.280 32.500 -0.004 0.000 0.716 198 K HN 0.190 nan 8.250 nan 0.000 0.450 199 S N 1.363 117.058 115.700 -0.008 0.000 2.343 199 S HA -0.102 4.367 4.470 -0.001 0.000 0.219 199 S C 1.982 176.575 174.600 -0.012 0.000 1.033 199 S CA 1.132 59.324 58.200 -0.013 0.000 1.014 199 S CB -0.246 62.946 63.200 -0.013 0.000 0.915 199 S HN 0.184 nan 8.310 nan 0.000 0.435 200 L N 1.133 122.354 121.223 -0.004 0.000 2.046 200 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 200 L C 2.674 179.549 176.870 0.008 0.000 1.077 200 L CA 1.365 56.207 54.840 0.003 0.000 0.747 200 L CB -0.459 41.606 42.059 0.009 0.000 0.896 200 L HN 0.369 nan 8.230 nan 0.000 0.432 201 E N 0.061 120.266 120.200 0.007 0.000 2.051 201 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 201 E C 2.255 178.859 176.600 0.008 0.000 0.991 201 E CA 1.232 57.638 56.400 0.010 0.000 0.799 201 E CB -0.046 29.658 29.700 0.007 0.000 0.748 201 E HN 0.463 nan 8.360 nan 0.000 0.449 202 A N 0.682 123.501 122.820 -0.002 0.000 1.908 202 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 202 A C 2.092 179.666 177.584 -0.017 0.000 1.181 202 A CA 1.708 53.740 52.037 -0.009 0.000 0.627 202 A CB -0.610 18.380 19.000 -0.016 0.000 0.818 202 A HN 0.320 nan 8.150 nan 0.000 0.445 203 Q N -0.893 118.891 119.800 -0.028 0.000 2.061 203 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 203 Q C 2.437 178.436 176.000 -0.001 0.000 0.984 203 Q CA 1.471 57.240 55.803 -0.057 0.000 0.846 203 Q CB -0.364 28.336 28.738 -0.063 0.000 0.902 203 Q HN 0.691 nan 8.270 nan 0.000 0.421 204 A N 1.039 123.886 122.820 0.044 0.000 1.865 204 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 204 A C 1.816 179.452 177.584 0.087 0.000 1.191 204 A CA 1.814 53.904 52.037 0.088 0.000 0.623 204 A CB -0.624 18.412 19.000 0.059 0.000 0.826 204 A HN 0.407 nan 8.150 nan 0.000 0.444 205 E N -0.568 119.662 120.200 0.049 0.000 2.058 205 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 205 E C 2.173 178.803 176.600 0.051 0.000 0.997 205 E CA 1.304 57.730 56.400 0.043 0.000 0.801 205 E CB -0.163 29.550 29.700 0.022 0.000 0.746 205 E HN 0.541 nan 8.360 nan 0.000 0.450 206 K N -0.034 120.386 120.400 0.032 0.000 2.044 206 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 206 K C 2.199 178.861 176.600 0.105 0.000 1.049 206 K CA 1.361 57.661 56.287 0.022 0.000 0.927 206 K CB -0.191 32.279 32.500 -0.050 0.000 0.713 206 K HN 0.128 nan 8.250 nan 0.000 0.443 207 Y N 1.404 121.705 120.300 0.003 0.000 2.114 207 Y HA -0.181 4.368 4.550 -0.001 0.000 0.284 207 Y C 2.677 178.584 175.900 0.012 0.000 1.143 207 Y CA 0.922 59.028 58.100 0.009 0.000 1.135 207 Y CB -0.782 37.686 38.460 0.013 0.000 0.980 207 Y HN 0.060 nan 8.280 nan 0.000 0.499 208 S N -0.068 115.727 115.700 0.159 0.000 2.380 208 S HA -0.318 4.151 4.470 -0.001 0.000 0.229 208 S C 1.941 176.579 174.600 0.062 0.000 1.043 208 S CA 1.792 60.038 58.200 0.077 0.000 1.038 208 S CB -0.438 62.795 63.200 0.056 0.000 0.872 208 S HN 0.553 nan 8.310 nan 0.000 0.456 209 Q N 0.285 120.123 119.800 0.064 0.000 2.167 209 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 209 Q C 2.285 178.309 176.000 0.039 0.000 0.970 209 Q CA 0.953 56.781 55.803 0.042 0.000 0.855 209 Q CB -0.086 28.669 28.738 0.028 0.000 0.911 209 Q HN 0.453 nan 8.270 nan 0.000 0.438 210 K N 0.764 121.209 120.400 0.075 0.000 2.057 210 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 210 K C 1.861 178.498 176.600 0.061 0.000 1.050 210 K CA 1.121 57.444 56.287 0.059 0.000 0.935 210 K CB 0.104 32.703 32.500 0.164 0.000 0.715 210 K HN 0.139 nan 8.250 nan 0.000 0.439 211 E N 1.004 121.247 120.200 0.071 0.000 2.023 211 E HA -0.252 4.097 4.350 -0.001 0.000 0.196 211 E C 1.578 178.218 176.600 0.066 0.000 1.003 211 E CA 2.134 58.568 56.400 0.057 0.000 0.809 211 E CB -0.087 29.618 29.700 0.009 0.000 0.755 211 E HN 0.448 nan 8.360 nan 0.000 0.449 212 D N 0.358 120.784 120.400 0.044 0.000 2.133 212 D HA -0.237 4.403 4.640 -0.001 0.000 0.195 212 D C 1.752 178.079 176.300 0.045 0.000 0.997 212 D CA 1.422 55.444 54.000 0.038 0.000 0.840 212 D CB -0.364 40.451 40.800 0.025 0.000 0.947 212 D HN 0.110 nan 8.370 nan 0.000 0.452 213 K N -1.018 119.399 120.400 0.029 0.000 2.009 213 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 213 K C 2.226 178.870 176.600 0.075 0.000 1.049 213 K CA 1.371 57.663 56.287 0.009 0.000 0.929 213 K CB -0.409 32.051 32.500 -0.066 0.000 0.714 213 K HN 0.161 nan 8.250 nan 0.000 0.440 214 Y N 1.495 121.799 120.300 0.005 0.000 2.293 214 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 214 Y C 2.292 178.189 175.900 -0.006 0.000 1.137 214 Y CA 0.926 59.026 58.100 -0.000 0.000 1.202 214 Y CB -0.367 38.091 38.460 -0.004 0.000 0.990 214 Y HN 0.244 nan 8.280 nan 0.000 0.537 215 E N 0.025 120.317 120.200 0.153 0.000 2.077 215 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 215 E C 1.967 178.602 176.600 0.060 0.000 0.989 215 E CA 1.447 57.889 56.400 0.070 0.000 0.800 215 E CB 0.001 29.728 29.700 0.046 0.000 0.746 215 E HN 0.526 nan 8.360 nan 0.000 0.452 216 E N 0.226 120.464 120.200 0.064 0.000 2.051 216 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 216 E C 2.118 178.754 176.600 0.060 0.000 0.991 216 E CA 1.122 57.551 56.400 0.049 0.000 0.799 216 E CB -0.019 29.704 29.700 0.038 0.000 0.748 216 E HN 0.323 nan 8.360 nan 0.000 0.449 217 E N 0.674 120.933 120.200 0.098 0.000 2.118 217 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 217 E C 2.198 178.846 176.600 0.079 0.000 0.992 217 E CA 0.668 57.135 56.400 0.110 0.000 0.804 217 E CB -0.114 29.707 29.700 0.201 0.000 0.741 217 E HN 0.278 nan 8.360 nan 0.000 0.458 218 I N 1.094 121.700 120.570 0.060 0.000 2.226 218 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 218 I C 2.213 178.333 176.117 0.006 0.000 1.100 218 I CA 1.351 62.654 61.300 0.005 0.000 1.374 218 I CB 0.028 38.009 38.000 -0.032 0.000 1.057 218 I HN 0.030 nan 8.210 nan 0.000 0.413 219 K N 0.034 120.442 120.400 0.014 0.000 2.020 219 K HA -0.227 4.092 4.320 -0.001 0.000 0.212 219 K C 2.048 178.655 176.600 0.010 0.000 1.050 219 K CA 2.013 58.305 56.287 0.009 0.000 0.929 219 K CB -0.400 32.107 32.500 0.013 0.000 0.714 219 K HN 0.265 nan 8.250 nan 0.000 0.443 220 V N 1.563 121.488 119.914 0.018 0.000 2.407 220 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 220 V C 2.092 178.195 176.094 0.015 0.000 1.055 220 V CA 1.490 63.801 62.300 0.017 0.000 1.049 220 V CB -0.181 31.657 31.823 0.023 0.000 0.662 220 V HN 0.289 nan 8.190 nan 0.000 0.455 221 L N -1.144 120.089 121.223 0.016 0.000 2.156 221 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 221 L C 2.609 179.479 176.870 0.001 0.000 1.095 221 L CA 1.418 56.264 54.840 0.009 0.000 0.770 221 L CB -0.501 41.564 42.059 0.010 0.000 0.914 221 L HN 0.241 nan 8.230 nan 0.000 0.439 222 S N 0.067 115.766 115.700 -0.003 0.000 2.383 222 S HA -0.176 4.293 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 1.589 59.785 58.200 -0.007 0.000 0.981 222 S CB -0.239 62.955 63.200 -0.010 0.000 0.818 222 S HN 0.677 nan 8.310 nan 0.000 0.472 223 D N 1.118 121.516 120.400 -0.002 0.000 2.097 223 D HA -0.114 4.526 4.640 -0.001 0.000 0.197 223 D C 1.747 178.046 176.300 -0.001 0.000 0.984 223 D CA 1.114 55.113 54.000 -0.002 0.000 0.826 223 D CB -0.499 40.302 40.800 0.001 0.000 0.973 223 D HN 0.202 nan 8.370 nan 0.000 0.460 224 K N -0.159 120.242 120.400 0.002 0.000 2.127 224 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 224 K C 2.222 178.822 176.600 0.001 0.000 1.047 224 K CA 0.854 57.143 56.287 0.004 0.000 0.927 224 K CB -0.309 32.194 32.500 0.006 0.000 0.716 224 K HN 0.258 nan 8.250 nan 0.000 0.450 225 L N 0.978 122.200 121.223 -0.002 0.000 1.976 225 L HA -0.268 4.071 4.340 -0.001 0.000 0.209 225 L C 2.340 179.205 176.870 -0.009 0.000 1.071 225 L CA 1.623 56.460 54.840 -0.005 0.000 0.746 225 L CB -0.321 41.733 42.059 -0.008 0.000 0.890 225 L HN 0.190 nan 8.230 nan 0.000 0.432 226 K N -0.363 120.030 120.400 -0.012 0.000 2.089 226 K HA -0.261 4.058 4.320 -0.001 0.000 0.210 226 K C 1.893 178.481 176.600 -0.019 0.000 1.048 226 K CA 1.891 58.167 56.287 -0.018 0.000 0.926 226 K CB -0.163 32.325 32.500 -0.019 0.000 0.714 226 K HN 0.448 nan 8.250 nan 0.000 0.448 227 E N 0.204 120.398 120.200 -0.010 0.000 2.028 227 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 227 E C 2.152 178.752 176.600 0.000 0.000 0.988 227 E CA 1.032 57.429 56.400 -0.005 0.000 0.799 227 E CB -0.143 29.559 29.700 0.002 0.000 0.755 227 E HN 0.338 nan 8.360 nan 0.000 0.447 228 A N 1.470 124.292 122.820 0.003 0.000 1.883 228 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 228 A C 2.002 179.589 177.584 0.005 0.000 1.186 228 A CA 1.716 53.757 52.037 0.007 0.000 0.624 228 A CB -0.525 18.478 19.000 0.006 0.000 0.822 228 A HN 0.193 nan 8.150 nan 0.000 0.444 229 E N -0.819 119.378 120.200 -0.004 0.000 2.031 229 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 229 E C 2.362 178.951 176.600 -0.019 0.000 0.994 229 E CA 1.960 58.354 56.400 -0.010 0.000 0.800 229 E CB -0.270 29.420 29.700 -0.017 0.000 0.752 229 E HN 0.847 nan 8.360 nan 0.000 0.447 230 T N -0.560 113.972 114.554 -0.037 0.000 2.665 230 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 230 T C 1.943 176.612 174.700 -0.052 0.000 1.035 230 T CA 1.182 63.235 62.100 -0.077 0.000 1.151 230 T CB -0.310 68.498 68.868 -0.099 0.000 0.862 230 T HN 0.051 nan 8.240 nan 0.000 0.438 231 R N 1.013 121.519 120.500 0.010 0.000 2.075 231 R HA 0.110 4.449 4.340 -0.001 0.000 0.232 231 R C 2.999 179.354 176.300 0.093 0.000 1.126 231 R CA 1.188 57.336 56.100 0.081 0.000 0.963 231 R CB -0.728 29.612 30.300 0.067 0.000 0.858 231 R HN 0.543 nan 8.270 nan 0.000 0.435 232 A N 1.177 124.027 122.820 0.050 0.000 1.892 232 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 232 A C 1.907 179.528 177.584 0.061 0.000 1.188 232 A CA 1.705 53.770 52.037 0.047 0.000 0.631 232 A CB -0.532 18.482 19.000 0.024 0.000 0.822 232 A HN 0.386 nan 8.150 nan 0.000 0.447 233 E N -1.229 118.997 120.200 0.044 0.000 2.070 233 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 233 E C 1.874 178.564 176.600 0.150 0.000 1.004 233 E CA 1.276 57.705 56.400 0.048 0.000 0.805 233 E CB -0.305 29.383 29.700 -0.021 0.000 0.744 233 E HN 0.764 nan 8.360 nan 0.000 0.451 234 F N 0.472 120.421 119.950 -0.001 0.000 2.102 234 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 234 F C 2.525 178.324 175.800 -0.001 0.000 1.105 234 F CA 0.403 58.402 58.000 -0.001 0.000 1.239 234 F CB -0.034 38.965 39.000 -0.001 0.000 0.991 234 F HN 0.099 nan 8.300 nan 0.000 0.474 235 A N 0.006 122.932 122.820 0.178 0.000 1.883 235 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 235 A C 1.919 179.537 177.584 0.057 0.000 1.186 235 A CA 1.950 54.032 52.037 0.074 0.000 0.624 235 A CB -0.868 18.166 19.000 0.058 0.000 0.822 235 A HN 0.431 nan 8.150 nan 0.000 0.444 236 E N -0.915 119.326 120.200 0.068 0.000 2.058 236 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 236 E C 2.387 179.019 176.600 0.054 0.000 0.997 236 E CA 1.071 57.501 56.400 0.050 0.000 0.801 236 E CB -0.142 29.585 29.700 0.046 0.000 0.746 236 E HN 0.520 nan 8.360 nan 0.000 0.450 237 R N 0.114 120.667 120.500 0.089 0.000 2.083 237 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 237 R C 2.561 178.882 176.300 0.035 0.000 1.137 237 R CA 1.528 57.677 56.100 0.082 0.000 0.951 237 R CB -0.172 30.225 30.300 0.162 0.000 0.851 237 R HN 0.028 nan 8.270 nan 0.000 0.434 238 S N -0.143 115.562 115.700 0.008 0.000 2.368 238 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 238 S C 1.849 176.440 174.600 -0.015 0.000 1.030 238 S CA 1.262 59.442 58.200 -0.032 0.000 0.999 238 S CB -0.234 62.925 63.200 -0.067 0.000 0.844 238 S HN 0.256 nan 8.310 nan 0.000 0.459 239 V N 2.244 122.157 119.914 -0.001 0.000 2.287 239 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 239 V C 2.552 178.647 176.094 0.001 0.000 1.053 239 V CA 2.599 64.898 62.300 -0.001 0.000 1.027 239 V CB -1.272 30.555 31.823 0.005 0.000 0.646 239 V HN 0.811 nan 8.190 nan 0.000 0.447 240 T N -2.299 112.259 114.554 0.007 0.000 2.788 240 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 240 T C 1.962 176.664 174.700 0.002 0.000 1.044 240 T CA 1.765 63.869 62.100 0.007 0.000 1.139 240 T CB -0.464 68.412 68.868 0.013 0.000 0.867 240 T HN 0.486 nan 8.240 nan 0.000 0.454 241 K N 0.777 121.177 120.400 -0.000 0.000 2.009 241 K HA 0.011 4.330 4.320 -0.001 0.000 0.210 241 K C 2.346 178.940 176.600 -0.011 0.000 1.049 241 K CA 1.488 57.771 56.287 -0.006 0.000 0.929 241 K CB -0.439 32.052 32.500 -0.014 0.000 0.714 241 K HN 0.358 nan 8.250 nan 0.000 0.440 242 L N 0.483 121.698 121.223 -0.014 0.000 2.093 242 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 242 L C 2.442 179.305 176.870 -0.013 0.000 1.085 242 L CA 1.165 55.995 54.840 -0.016 0.000 0.755 242 L CB -0.298 41.751 42.059 -0.018 0.000 0.904 242 L HN 0.281 nan 8.230 nan 0.000 0.435 243 E N 0.354 120.548 120.200 -0.010 0.000 2.051 243 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 243 E C 2.226 178.821 176.600 -0.009 0.000 0.991 243 E CA 1.187 57.581 56.400 -0.009 0.000 0.799 243 E CB 0.113 29.810 29.700 -0.005 0.000 0.748 243 E HN 0.262 nan 8.360 nan 0.000 0.449 244 K N -0.120 120.276 120.400 -0.006 0.000 2.063 244 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 244 K C 2.175 178.770 176.600 -0.008 0.000 1.048 244 K CA 1.595 57.879 56.287 -0.006 0.000 0.928 244 K CB -0.006 32.493 32.500 -0.003 0.000 0.713 244 K HN -0.010 nan 8.250 nan 0.000 0.442 245 S N 0.876 116.570 115.700 -0.010 0.000 2.428 245 S HA -0.071 4.398 4.470 -0.001 0.000 0.230 245 S C 1.733 176.323 174.600 -0.016 0.000 1.014 245 S CA 0.752 58.944 58.200 -0.012 0.000 0.957 245 S CB -0.100 63.092 63.200 -0.013 0.000 0.784 245 S HN 0.339 nan 8.310 nan 0.000 0.499 246 I N 2.328 122.887 120.570 -0.018 0.000 2.286 246 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 246 I C 2.088 178.188 176.117 -0.028 0.000 1.104 246 I CA 1.839 63.124 61.300 -0.025 0.000 1.397 246 I CB -0.252 37.733 38.000 -0.025 0.000 1.072 246 I HN 0.286 nan 8.210 nan 0.000 0.417 247 D N 0.706 121.093 120.400 -0.022 0.000 2.117 247 D HA -0.299 4.340 4.640 -0.001 0.000 0.197 247 D C 1.712 178.001 176.300 -0.019 0.000 0.987 247 D CA 1.724 55.711 54.000 -0.021 0.000 0.829 247 D CB -0.705 40.089 40.800 -0.012 0.000 0.961 247 D HN 0.568 nan 8.370 nan 0.000 0.460 248 D N 0.986 121.377 120.400 -0.014 0.000 2.097 248 D HA -0.209 4.430 4.640 -0.001 0.000 0.195 248 D C 2.184 178.475 176.300 -0.016 0.000 0.989 248 D CA 1.029 55.023 54.000 -0.011 0.000 0.827 248 D CB -0.848 39.947 40.800 -0.007 0.000 0.966 248 D HN 0.375 nan 8.370 nan 0.000 0.456 249 L N -0.055 121.155 121.223 -0.021 0.000 2.046 249 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 249 L C 2.826 179.669 176.870 -0.045 0.000 1.077 249 L CA 1.598 56.423 54.840 -0.026 0.000 0.747 249 L CB -0.583 41.461 42.059 -0.025 0.000 0.896 249 L HN 0.093 nan 8.230 nan 0.000 0.432 250 E N -0.148 120.013 120.200 -0.065 0.000 2.153 250 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 250 E C 1.607 178.141 176.600 -0.109 0.000 0.988 250 E CA 1.184 57.513 56.400 -0.118 0.000 0.811 250 E CB 0.166 29.795 29.700 -0.120 0.000 0.746 250 E HN 0.365 nan 8.360 nan 0.000 0.466 251 D N 0.226 120.600 120.400 -0.043 0.000 2.137 251 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 251 D C 1.598 177.908 176.300 0.016 0.000 0.970 251 D CA 0.667 54.669 54.000 0.002 0.000 0.837 251 D CB -0.023 40.783 40.800 0.010 0.000 0.981 251 D HN 0.163 nan 8.370 nan 0.000 0.475 252 E N -0.031 120.170 120.200 0.001 0.000 2.233 252 E HA -0.180 4.170 4.350 -0.001 0.000 0.199 252 E C 2.185 178.791 176.600 0.010 0.000 1.004 252 E CA 0.427 56.829 56.400 0.004 0.000 0.819 252 E CB 0.006 29.705 29.700 -0.001 0.000 0.738 252 E HN 0.291 nan 8.360 nan 0.000 0.478 253 L N -0.375 120.847 121.223 -0.003 0.000 1.976 253 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 253 L C 2.363 179.291 176.870 0.096 0.000 1.071 253 L CA 1.286 56.128 54.840 0.003 0.000 0.746 253 L CB -0.535 41.474 42.059 -0.084 0.000 0.890 253 L HN 0.268 nan 8.230 nan 0.000 0.432 254 Y N 0.134 120.426 120.300 -0.014 0.000 2.315 254 Y HA -0.203 4.346 4.550 -0.001 0.000 0.288 254 Y C 2.519 178.399 175.900 -0.034 0.000 1.154 254 Y CA 0.513 58.601 58.100 -0.019 0.000 1.229 254 Y CB -1.019 37.433 38.460 -0.015 0.000 0.980 254 Y HN 0.185 nan 8.280 nan 0.000 0.540 255 A N -0.404 122.487 122.820 0.120 0.000 1.858 255 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 255 A C 2.258 179.833 177.584 -0.015 0.000 1.190 255 A CA 1.933 53.989 52.037 0.030 0.000 0.617 255 A CB -0.814 18.194 19.000 0.013 0.000 0.827 255 A HN 0.465 nan 8.150 nan 0.000 0.443 256 Q N -0.689 119.102 119.800 -0.014 0.000 1.993 256 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 256 Q C 2.206 178.155 176.000 -0.086 0.000 0.984 256 Q CA 2.076 57.832 55.803 -0.078 0.000 0.837 256 Q CB -0.189 28.534 28.738 -0.026 0.000 0.902 256 Q HN 0.640 nan 8.270 nan 0.000 0.423 257 K N -0.056 120.362 120.400 0.029 0.000 2.127 257 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 257 K C 1.866 178.463 176.600 -0.004 0.000 1.047 257 K CA 1.381 57.706 56.287 0.064 0.000 0.927 257 K CB -0.079 32.544 32.500 0.205 0.000 0.716 257 K HN 0.229 nan 8.250 nan 0.000 0.450 258 L N -0.016 121.189 121.223 -0.029 0.000 2.127 258 L HA -0.068 4.271 4.340 -0.001 0.000 0.203 258 L C 2.515 179.322 176.870 -0.105 0.000 1.080 258 L CA 0.834 55.630 54.840 -0.074 0.000 0.768 258 L CB -0.373 41.639 42.059 -0.080 0.000 0.924 258 L HN 0.166 nan 8.230 nan 0.000 0.444 259 K N -0.375 119.945 120.400 -0.135 0.000 2.160 259 K HA -0.242 4.077 4.320 -0.001 0.000 0.206 259 K C 2.071 178.517 176.600 -0.256 0.000 1.047 259 K CA 1.686 57.864 56.287 -0.182 0.000 0.930 259 K CB -0.045 32.325 32.500 -0.216 0.000 0.720 259 K HN 0.125 nan 8.250 nan 0.000 0.450 260 Y N 0.776 121.083 120.300 0.011 0.000 2.138 260 Y HA -0.045 4.505 4.550 -0.001 0.000 0.286 260 Y C 2.094 177.992 175.900 -0.003 0.000 1.115 260 Y CA 0.989 59.092 58.100 0.006 0.000 1.105 260 Y CB -0.412 38.054 38.460 0.011 0.000 1.004 260 Y HN -0.079 nan 8.280 nan 0.000 0.494 261 K N 0.056 120.423 120.400 -0.055 0.000 2.184 261 K HA -0.333 3.987 4.320 -0.001 0.000 0.210 261 K C 2.155 178.733 176.600 -0.037 0.000 1.048 261 K CA 1.447 57.716 56.287 -0.031 0.000 0.931 261 K CB -0.474 32.003 32.500 -0.039 0.000 0.718 261 K HN 0.331 nan 8.250 nan 0.000 0.465 262 A N 1.398 124.187 122.820 -0.053 0.000 1.834 262 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 262 A C 2.163 179.729 177.584 -0.029 0.000 1.203 262 A CA 1.650 53.660 52.037 -0.044 0.000 0.621 262 A CB -0.735 18.232 19.000 -0.056 0.000 0.841 262 A HN 0.270 nan 8.150 nan 0.000 0.446 263 I N -0.276 120.272 120.570 -0.037 0.000 2.286 263 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 263 I C 2.572 178.723 176.117 0.056 0.000 1.115 263 I CA 1.498 62.806 61.300 0.013 0.000 1.392 263 I CB 0.016 38.022 38.000 0.011 0.000 1.065 263 I HN 0.278 nan 8.210 nan 0.000 0.418 264 S N -0.093 115.650 115.700 0.071 0.000 2.402 264 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 264 S C 1.810 176.420 174.600 0.017 0.000 1.021 264 S CA 1.183 59.426 58.200 0.072 0.000 0.974 264 S CB -0.214 63.037 63.200 0.085 0.000 0.800 264 S HN 0.489 nan 8.310 nan 0.000 0.484 265 E N 0.797 120.987 120.200 -0.016 0.000 2.076 265 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 265 E C 2.052 178.611 176.600 -0.069 0.000 0.979 265 E CA 0.590 56.943 56.400 -0.078 0.000 0.807 265 E CB -0.054 29.590 29.700 -0.095 0.000 0.761 265 E HN 0.511 nan 8.360 nan 0.000 0.454 266 E N 0.705 120.905 120.200 -0.001 0.000 2.160 266 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 266 E C 2.108 178.753 176.600 0.075 0.000 0.991 266 E CA 0.554 56.987 56.400 0.055 0.000 0.810 266 E CB 0.053 29.780 29.700 0.045 0.000 0.742 266 E HN 0.245 nan 8.360 nan 0.000 0.466 267 L N 0.981 122.235 121.223 0.051 0.000 1.988 267 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 267 L C 2.209 179.111 176.870 0.054 0.000 1.071 267 L CA 1.903 56.776 54.840 0.056 0.000 0.744 267 L CB -0.557 41.534 42.059 0.053 0.000 0.893 267 L HN 0.206 nan 8.230 nan 0.000 0.433 268 D N -2.083 118.328 120.400 0.019 0.000 2.190 268 D HA -0.292 4.347 4.640 -0.001 0.000 0.200 268 D C 1.896 178.263 176.300 0.112 0.000 0.992 268 D CA 1.534 55.549 54.000 0.024 0.000 0.854 268 D CB -0.319 40.458 40.800 -0.037 0.000 0.936 268 D HN 0.322 nan 8.370 nan 0.000 0.462 269 H N 0.665 119.742 119.070 0.012 0.000 2.276 269 H HA 0.205 4.760 4.556 -0.001 0.000 0.301 269 H C 2.132 177.466 175.328 0.010 0.000 1.073 269 H CA 1.448 57.501 56.048 0.010 0.000 1.311 269 H CB -0.869 28.898 29.762 0.008 0.000 1.379 269 H HN 0.331 nan 8.280 nan 0.000 0.494 270 A N 0.055 122.965 122.820 0.149 0.000 2.255 270 A HA 0.056 4.375 4.320 -0.001 0.000 0.206 270 A C 2.147 179.766 177.584 0.057 0.000 1.193 270 A CA 0.444 52.526 52.037 0.075 0.000 0.794 270 A CB -0.572 18.466 19.000 0.063 0.000 0.794 270 A HN 0.344 nan 8.150 nan 0.000 0.481 271 L N -2.031 119.231 121.223 0.064 0.000 2.537 271 L HA 0.084 4.424 4.340 -0.001 0.000 0.224 271 L C 2.037 178.933 176.870 0.043 0.000 1.065 271 L CA 0.138 55.005 54.840 0.045 0.000 0.860 271 L CB -0.078 42.005 42.059 0.039 0.000 1.086 271 L HN 0.258 nan 8.230 nan 0.000 0.482 272 N N 0.646 119.382 118.700 0.061 0.000 2.106 272 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 272 N C 1.370 176.893 175.510 0.023 0.000 1.029 272 N CA 1.801 54.881 53.050 0.050 0.000 0.848 272 N CB -0.109 38.429 38.487 0.085 0.000 1.007 272 N HN 0.406 nan 8.380 nan 0.000 0.423 273 D N 1.008 121.412 120.400 0.008 0.000 2.117 273 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 273 D C 1.947 178.246 176.300 -0.002 0.000 0.987 273 D CA 0.996 54.989 54.000 -0.011 0.000 0.829 273 D CB -0.722 40.060 40.800 -0.031 0.000 0.961 273 D HN 0.374 nan 8.370 nan 0.000 0.460 274 M N 1.220 120.823 119.600 0.006 0.000 2.296 274 M HA -0.065 4.414 4.480 -0.001 0.000 0.265 274 M C 1.767 178.071 176.300 0.007 0.000 1.064 274 M CA 2.127 57.431 55.300 0.006 0.000 1.109 274 M CB -1.832 30.773 32.600 0.009 0.000 1.396 274 M HN 0.099 nan 8.290 nan 0.000 0.430 275 T N -1.472 113.088 114.554 0.010 0.000 2.915 275 T HA 0.009 4.358 4.350 -0.001 0.000 0.269 275 T C 1.962 176.666 174.700 0.006 0.000 1.071 275 T CA 1.632 63.737 62.100 0.009 0.000 1.132 275 T CB -0.517 68.359 68.868 0.013 0.000 0.878 275 T HN 0.462 nan 8.240 nan 0.000 0.479 276 S N 0.592 116.295 115.700 0.004 0.000 2.406 276 S HA 0.285 4.754 4.470 -0.001 0.000 0.224 276 S C 0.953 175.552 174.600 -0.002 0.000 1.030 276 S CA -0.327 57.874 58.200 0.000 0.000 0.958 276 S CB -0.320 62.878 63.200 -0.003 0.000 0.811 276 S HN 0.488 nan 8.310 nan 0.000 0.489 277 I N 0.000 120.568 120.570 -0.003 0.000 2.984 277 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 277 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 277 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494