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 3h1l_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.132 177.300 -0.279 0.000 1.155 19 P CA 0.000 62.837 63.100 -0.438 0.000 0.800 19 P CB 0.000 31.427 31.700 -0.455 0.000 0.726 20 G N 1.943 110.658 108.800 -0.140 0.000 2.512 20 G HA2 0.012 3.972 3.960 -0.000 0.000 0.936 20 G HA3 0.012 3.972 3.960 -0.000 0.000 0.936 20 G C 0.303 175.243 174.900 0.067 0.000 1.344 20 G CA 0.141 45.223 45.100 -0.030 0.000 0.883 20 G HN 0.968 nan 8.290 nan 0.000 0.560 21 A N -0.522 122.343 122.820 0.075 0.000 2.280 21 A HA 0.617 4.937 4.320 -0.000 0.000 0.320 21 A C 0.700 178.343 177.584 0.099 0.000 1.366 21 A CA 0.072 52.170 52.037 0.102 0.000 0.938 21 A CB 0.464 19.501 19.000 0.062 0.000 1.157 21 A HN 0.605 nan 8.150 nan 0.000 0.536 22 E N 1.411 121.694 120.200 0.138 0.000 4.505 22 E HA 0.176 4.526 4.350 -0.000 0.000 0.553 22 E C -0.776 175.844 176.600 0.033 0.000 1.022 22 E CA -0.189 56.268 56.400 0.094 0.000 3.619 22 E CB 0.302 30.062 29.700 0.101 0.000 2.034 22 E HN 0.692 nan 8.360 nan 0.000 0.479 23 D N -0.182 120.216 120.400 -0.003 0.000 2.655 23 D HA 0.153 4.793 4.640 -0.000 0.000 0.229 23 D C -1.145 175.105 176.300 -0.084 0.000 1.229 23 D CA -0.617 53.361 54.000 -0.037 0.000 0.807 23 D CB 1.878 42.661 40.800 -0.029 0.000 1.514 23 D HN 0.064 nan 8.370 nan 0.000 0.444 24 L N 2.367 123.517 121.223 -0.122 0.000 2.505 24 L HA 0.128 4.468 4.340 -0.000 0.000 0.279 24 L C 0.331 177.073 176.870 -0.214 0.000 1.211 24 L CA 0.528 55.253 54.840 -0.192 0.000 1.059 24 L CB -0.751 41.114 42.059 -0.323 0.000 1.340 24 L HN 0.217 nan 8.230 nan 0.000 0.447 25 E N 4.441 124.487 120.200 -0.255 0.000 2.391 25 E HA 0.350 4.700 4.350 -0.000 0.000 0.255 25 E C -0.190 176.148 176.600 -0.438 0.000 1.187 25 E CA -0.325 55.827 56.400 -0.412 0.000 0.941 25 E CB 1.489 30.790 29.700 -0.665 0.000 1.010 25 E HN 0.611 nan 8.360 nan 0.000 0.458 26 I N 1.261 121.584 120.570 -0.411 0.000 2.605 26 I HA 0.051 4.221 4.170 -0.000 0.000 0.252 26 I C -0.784 175.325 176.117 -0.014 0.000 1.500 26 I CA -0.059 61.160 61.300 -0.134 0.000 0.967 26 I CB 0.433 38.394 38.000 -0.066 0.000 1.465 26 I HN 0.432 nan 8.210 nan 0.000 0.495 27 T N 3.661 118.300 114.554 0.143 0.000 2.680 27 T HA 0.068 4.418 4.350 -0.000 0.000 0.314 27 T C 0.674 175.427 174.700 0.088 0.000 1.045 27 T CA 0.033 62.224 62.100 0.151 0.000 1.025 27 T CB 0.792 69.812 68.868 0.254 0.000 1.000 27 T HN 0.549 nan 8.240 nan 0.000 0.535 28 K N 0.240 120.676 120.400 0.060 0.000 2.788 28 K HA 0.297 4.617 4.320 -0.000 0.000 0.190 28 K C -0.107 176.512 176.600 0.032 0.000 1.143 28 K CA -0.144 56.167 56.287 0.040 0.000 1.099 28 K CB -0.101 32.416 32.500 0.029 0.000 0.767 28 K HN 0.516 nan 8.250 nan 0.000 0.466 29 L N 1.364 122.607 121.223 0.034 0.000 4.595 29 L HA -0.275 4.065 4.340 -0.000 0.000 0.577 29 L C -1.052 175.830 176.870 0.019 0.000 1.226 29 L CA -0.005 54.850 54.840 0.025 0.000 0.488 29 L CB -0.198 41.874 42.059 0.022 0.000 0.386 29 L HN 0.255 nan 8.230 nan 0.000 1.147 30 P HA -0.229 nan 4.420 nan 0.000 0.205 30 P C 0.948 178.255 177.300 0.013 0.000 1.164 30 P CA 2.372 65.479 63.100 0.012 0.000 0.938 30 P CB -0.434 31.272 31.700 0.010 0.000 0.777 31 N N -0.543 118.164 118.700 0.012 0.000 2.314 31 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 31 N C 1.268 176.787 175.510 0.014 0.000 1.007 31 N CA 1.184 54.241 53.050 0.012 0.000 0.883 31 N CB -0.758 37.737 38.487 0.012 0.000 0.969 31 N HN 0.427 nan 8.380 nan 0.000 0.441 32 G N -0.069 108.741 108.800 0.015 0.000 2.154 32 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.186 32 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.186 32 G C -0.387 174.523 174.900 0.017 0.000 1.000 32 G CA -0.093 45.017 45.100 0.016 0.000 0.664 32 G HN 0.318 nan 8.290 nan 0.000 0.513 33 L N 2.057 123.291 121.223 0.018 0.000 2.278 33 L HA 0.726 5.066 4.340 -0.000 0.000 0.287 33 L C 0.542 177.426 176.870 0.023 0.000 1.072 33 L CA -0.700 54.151 54.840 0.019 0.000 0.819 33 L CB 0.397 42.468 42.059 0.019 0.000 1.176 33 L HN 0.175 nan 8.230 nan 0.000 0.435 34 I N 5.879 126.463 120.570 0.023 0.000 2.612 34 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 34 I C -0.205 175.932 176.117 0.034 0.000 1.011 34 I CA -0.169 61.148 61.300 0.027 0.000 1.326 34 I CB 0.989 38.998 38.000 0.014 0.000 1.427 34 I HN 0.483 nan 8.210 nan 0.000 0.537 35 I N 5.007 125.613 120.570 0.061 0.000 2.517 35 I HA 0.402 4.572 4.170 -0.000 0.000 0.280 35 I C -0.476 175.758 176.117 0.196 0.000 1.061 35 I CA -0.370 60.974 61.300 0.074 0.000 1.091 35 I CB 1.525 39.530 38.000 0.009 0.000 1.205 35 I HN 0.574 nan 8.210 nan 0.000 0.459 36 A N 4.830 127.716 122.820 0.110 0.000 2.267 36 A HA 0.763 5.083 4.320 -0.000 0.000 0.315 36 A C 0.128 177.767 177.584 0.092 0.000 1.297 36 A CA -0.365 51.725 52.037 0.088 0.000 0.865 36 A CB 0.849 19.838 19.000 -0.019 0.000 1.165 36 A HN 0.687 nan 8.150 nan 0.000 0.513 37 S N 1.733 117.544 115.700 0.186 0.000 2.776 37 S HA 0.886 5.356 4.470 -0.000 0.000 0.306 37 S C -0.707 173.899 174.600 0.009 0.000 1.114 37 S CA -0.585 57.693 58.200 0.131 0.000 0.973 37 S CB 1.435 64.793 63.200 0.263 0.000 1.250 37 S HN 1.945 nan 8.310 nan 0.000 0.549 38 L N 0.493 121.706 121.223 -0.017 0.000 4.058 38 L HA 0.472 4.812 4.340 -0.000 0.000 0.252 38 L C -1.388 175.426 176.870 -0.092 0.000 1.030 38 L CA -0.115 54.686 54.840 -0.065 0.000 1.351 38 L CB 1.066 43.081 42.059 -0.075 0.000 1.996 38 L HN 0.913 nan 8.230 nan 0.000 0.692 39 E N 3.247 123.362 120.200 -0.141 0.000 2.129 39 E HA 0.382 4.732 4.350 -0.000 0.000 0.283 39 E C 0.364 176.809 176.600 -0.260 0.000 1.080 39 E CA 0.285 56.510 56.400 -0.291 0.000 0.867 39 E CB 0.664 30.100 29.700 -0.441 0.000 1.056 39 E HN 0.589 nan 8.360 nan 0.000 0.404 40 N N 4.594 123.182 118.700 -0.187 0.000 2.177 40 N HA 0.000 4.740 4.740 -0.000 0.000 0.218 40 N C -0.329 175.264 175.510 0.137 0.000 1.182 40 N CA -0.366 52.688 53.050 0.007 0.000 0.882 40 N CB -0.467 38.030 38.487 0.017 0.000 1.052 40 N HN 0.526 nan 8.380 nan 0.000 0.519 41 F N -0.122 119.829 119.950 0.002 0.000 3.069 41 F HA -0.270 4.257 4.527 -0.000 0.000 0.285 41 F C 0.761 176.561 175.800 0.001 0.000 0.827 41 F CA 0.608 58.609 58.000 0.001 0.000 1.108 41 F CB -2.248 36.752 39.000 0.000 0.000 1.252 41 F HN 0.102 nan 8.300 nan 0.000 0.483 42 S N 1.416 117.175 115.700 0.099 0.000 2.585 42 S HA 0.241 4.711 4.470 -0.000 0.000 0.273 42 S C -0.470 174.166 174.600 0.059 0.000 1.339 42 S CA -0.783 57.460 58.200 0.072 0.000 1.028 42 S CB 0.939 64.163 63.200 0.040 0.000 0.906 42 S HN 0.084 nan 8.310 nan 0.000 0.528 43 P HA 0.157 nan 4.420 nan 0.000 0.239 43 P C -0.387 176.928 177.300 0.025 0.000 1.184 43 P CA 0.330 63.453 63.100 0.039 0.000 0.760 43 P CB -0.177 31.544 31.700 0.035 0.000 0.884 44 A N -0.881 121.953 122.820 0.023 0.000 2.486 44 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 44 A C -0.231 177.362 177.584 0.014 0.000 1.048 44 A CA -0.377 51.673 52.037 0.021 0.000 0.696 44 A CB 1.387 20.405 19.000 0.029 0.000 1.278 44 A HN -0.050 nan 8.150 nan 0.000 0.405 45 S N 0.237 115.946 115.700 0.014 0.000 2.690 45 S HA 0.808 5.278 4.470 -0.000 0.000 0.291 45 S C 0.030 174.647 174.600 0.027 0.000 1.138 45 S CA -0.679 57.527 58.200 0.010 0.000 1.013 45 S CB 1.273 64.474 63.200 0.001 0.000 1.053 45 S HN 0.694 nan 8.310 nan 0.000 0.539 46 R N 1.344 121.863 120.500 0.032 0.000 3.039 46 R HA 0.330 4.670 4.340 -0.000 0.000 0.264 46 R C -1.883 174.456 176.300 0.065 0.000 1.708 46 R CA -0.287 55.843 56.100 0.051 0.000 1.134 46 R CB -0.111 30.221 30.300 0.053 0.000 1.386 46 R HN 0.470 nan 8.270 nan 0.000 0.477 47 I N 1.782 122.390 120.570 0.062 0.000 2.532 47 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 47 I C 0.794 176.972 176.117 0.102 0.000 1.014 47 I CA -0.111 61.234 61.300 0.074 0.000 1.340 47 I CB 1.871 39.897 38.000 0.043 0.000 1.422 47 I HN 0.636 nan 8.210 nan 0.000 0.528 48 G N 3.895 112.787 108.800 0.153 0.000 2.760 48 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 48 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 48 G C -1.773 173.257 174.900 0.216 0.000 1.427 48 G CA -0.481 44.701 45.100 0.136 0.000 1.109 48 G HN 0.323 nan 8.290 nan 0.000 0.553 49 V N 2.811 122.777 119.914 0.086 0.000 2.368 49 V HA 0.420 4.540 4.120 -0.000 0.000 0.266 49 V C -0.555 175.566 176.094 0.045 0.000 1.045 49 V CA -0.438 61.933 62.300 0.117 0.000 0.899 49 V CB 0.008 31.842 31.823 0.018 0.000 1.006 49 V HN 0.491 nan 8.190 nan 0.000 0.470 50 F N 5.578 125.532 119.950 0.008 0.000 2.385 50 F HA 0.676 5.203 4.527 -0.000 0.000 0.336 50 F C 0.344 176.100 175.800 -0.073 0.000 1.100 50 F CA -0.834 57.167 58.000 0.002 0.000 1.116 50 F CB 1.022 40.032 39.000 0.016 0.000 1.166 50 F HN 0.231 nan 8.300 nan 0.000 0.511 51 I N 1.615 122.203 120.570 0.031 0.000 2.865 51 I HA 0.312 4.482 4.170 -0.000 0.000 0.302 51 I C -0.416 175.648 176.117 -0.087 0.000 1.140 51 I CA -1.091 60.124 61.300 -0.141 0.000 1.021 51 I CB 2.550 40.244 38.000 -0.510 0.000 1.233 51 I HN 0.420 nan 8.210 nan 0.000 0.427 52 K N 3.580 123.911 120.400 -0.116 0.000 3.001 52 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 52 K C -0.372 176.048 176.600 -0.299 0.000 1.290 52 K CA -0.147 56.093 56.287 -0.078 0.000 1.252 52 K CB 0.547 33.041 32.500 -0.010 0.000 1.656 52 K HN 0.633 nan 8.250 nan 0.000 0.351 53 A N 0.390 123.054 122.820 -0.260 0.000 2.347 53 A HA 0.963 5.283 4.320 -0.000 0.000 0.301 53 A C -0.012 177.583 177.584 0.017 0.000 1.163 53 A CA -0.468 51.370 52.037 -0.332 0.000 0.860 53 A CB 1.624 20.639 19.000 0.025 0.000 1.367 53 A HN 0.447 nan 8.150 nan 0.000 0.461 54 G N -1.724 107.265 108.800 0.316 0.000 2.350 54 G HA2 0.472 4.432 3.960 -0.000 0.000 0.304 54 G HA3 0.472 4.432 3.960 -0.000 0.000 0.304 54 G C 0.363 175.548 174.900 0.475 0.000 1.421 54 G CA 0.539 45.870 45.100 0.384 0.000 0.934 54 G HN 1.887 nan 8.290 nan 0.000 0.632 55 S N -0.984 114.847 115.700 0.217 0.000 2.584 55 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 55 S C 1.809 176.489 174.600 0.133 0.000 0.975 55 S CA 1.468 59.744 58.200 0.126 0.000 0.949 55 S CB -0.303 62.894 63.200 -0.005 0.000 0.761 55 S HN 1.032 nan 8.310 nan 0.000 0.536 56 R N -1.018 119.589 120.500 0.179 0.000 2.312 56 R HA 0.218 4.558 4.340 -0.000 0.000 0.205 56 R C 0.535 176.785 176.300 -0.083 0.000 0.904 56 R CA 0.085 56.167 56.100 -0.030 0.000 1.052 56 R CB -0.460 29.714 30.300 -0.209 0.000 1.014 56 R HN 0.474 nan 8.270 nan 0.000 0.503 57 Y N 1.512 121.902 120.300 0.151 0.000 2.468 57 Y HA 0.326 4.876 4.550 -0.000 0.000 0.268 57 Y C 0.112 176.161 175.900 0.248 0.000 1.177 57 Y CA -0.624 57.572 58.100 0.160 0.000 1.265 57 Y CB 0.161 38.683 38.460 0.104 0.000 1.103 57 Y HN 0.094 nan 8.280 nan 0.000 0.522 58 E N -0.087 120.321 120.200 0.347 0.000 2.345 58 E HA 0.350 4.700 4.350 -0.000 0.000 0.259 58 E C -0.209 176.477 176.600 0.143 0.000 1.117 58 E CA -0.053 56.495 56.400 0.246 0.000 0.913 58 E CB 1.017 30.795 29.700 0.131 0.000 1.057 58 E HN 0.012 nan 8.360 nan 0.000 0.432 59 T N -0.249 114.377 114.554 0.120 0.000 2.888 59 T HA 0.070 4.420 4.350 -0.000 0.000 0.288 59 T C 1.009 175.755 174.700 0.077 0.000 1.063 59 T CA -0.640 61.511 62.100 0.085 0.000 1.010 59 T CB 1.511 70.430 68.868 0.085 0.000 1.214 59 T HN 0.517 nan 8.240 nan 0.000 0.533 60 T N 0.612 115.208 114.554 0.069 0.000 2.897 60 T HA -0.101 4.248 4.350 -0.000 0.000 0.271 60 T C 1.860 176.623 174.700 0.105 0.000 1.084 60 T CA 1.713 63.865 62.100 0.086 0.000 1.123 60 T CB -0.524 68.382 68.868 0.063 0.000 0.865 60 T HN 0.602 nan 8.240 nan 0.000 0.496 61 A N 1.934 124.805 122.820 0.086 0.000 1.975 61 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 61 A C 1.818 179.446 177.584 0.073 0.000 1.170 61 A CA 1.348 53.436 52.037 0.084 0.000 0.656 61 A CB -0.212 18.833 19.000 0.075 0.000 0.821 61 A HN 0.710 nan 8.150 nan 0.000 0.449 62 N N -0.215 118.526 118.700 0.069 0.000 2.282 62 N HA 0.197 4.937 4.740 -0.000 0.000 0.240 62 N C -0.222 175.281 175.510 -0.012 0.000 1.182 62 N CA -0.405 52.668 53.050 0.037 0.000 0.874 62 N CB -0.804 37.732 38.487 0.082 0.000 1.126 62 N HN 0.327 nan 8.380 nan 0.000 0.516 63 L N 0.414 121.634 121.223 -0.005 0.000 2.586 63 L HA -0.043 4.297 4.340 -0.000 0.000 0.307 63 L C 1.694 178.503 176.870 -0.101 0.000 1.274 63 L CA 1.528 56.345 54.840 -0.037 0.000 0.857 63 L CB -0.052 41.990 42.059 -0.027 0.000 1.099 63 L HN 0.529 nan 8.230 nan 0.000 0.525 64 G N 0.783 109.533 108.800 -0.083 0.000 2.205 64 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.269 64 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.269 64 G C 1.012 175.822 174.900 -0.151 0.000 0.977 64 G CA 1.035 46.090 45.100 -0.075 0.000 0.652 64 G HN 0.779 nan 8.290 nan 0.000 0.539 65 T N -0.560 113.857 114.554 -0.228 0.000 3.051 65 T HA 0.328 4.678 4.350 -0.000 0.000 0.269 65 T C 2.523 176.902 174.700 -0.535 0.000 1.127 65 T CA 2.083 63.977 62.100 -0.344 0.000 1.107 65 T CB -0.336 68.342 68.868 -0.316 0.000 0.898 65 T HN 1.168 nan 8.240 nan 0.000 0.517 66 A N -0.117 122.398 122.820 -0.509 0.000 1.874 66 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 66 A C 2.061 179.560 177.584 -0.142 0.000 1.189 66 A CA 1.575 53.330 52.037 -0.470 0.000 0.615 66 A CB -1.102 17.743 19.000 -0.258 0.000 0.830 66 A HN 0.796 nan 8.150 nan 0.000 0.443 67 H N -0.863 118.099 119.070 -0.180 0.000 2.265 67 H HA -0.188 4.368 4.556 0.000 0.000 0.295 67 H C 2.058 177.314 175.328 -0.120 0.000 1.084 67 H CA 1.686 57.676 56.048 -0.095 0.000 1.261 67 H CB -0.089 29.649 29.762 -0.041 0.000 1.360 67 H HN 0.332 nan 8.280 nan 0.000 0.487 68 L N 0.841 121.953 121.223 -0.185 0.000 2.079 68 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 68 L C 2.382 179.101 176.870 -0.252 0.000 1.081 68 L CA 1.284 55.947 54.840 -0.296 0.000 0.752 68 L CB -0.808 41.059 42.059 -0.320 0.000 0.896 68 L HN 0.385 nan 8.230 nan 0.000 0.433 69 L N -0.283 120.797 121.223 -0.238 0.000 2.191 69 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 69 L C 2.684 179.533 176.870 -0.036 0.000 1.103 69 L CA 1.847 56.574 54.840 -0.188 0.000 0.769 69 L CB -0.684 41.308 42.059 -0.111 0.000 0.908 69 L HN 0.391 nan 8.230 nan 0.000 0.438 70 R N -0.946 119.533 120.500 -0.034 0.000 2.090 70 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 70 R C 1.995 178.238 176.300 -0.095 0.000 1.110 70 R CA 1.362 57.426 56.100 -0.061 0.000 0.973 70 R CB -0.158 30.141 30.300 -0.002 0.000 0.869 70 R HN 0.468 nan 8.270 nan 0.000 0.440 71 L N -0.206 120.963 121.223 -0.090 0.000 2.270 71 L HA 0.181 4.521 4.340 -0.000 0.000 0.210 71 L C 2.138 178.947 176.870 -0.101 0.000 1.104 71 L CA 0.544 55.322 54.840 -0.103 0.000 0.804 71 L CB -0.273 41.704 42.059 -0.137 0.000 0.937 71 L HN 0.183 nan 8.230 nan 0.000 0.450 72 A N 0.446 123.194 122.820 -0.121 0.000 2.258 72 A HA -0.038 4.282 4.320 -0.000 0.000 0.206 72 A C 2.268 179.868 177.584 0.026 0.000 1.222 72 A CA 0.944 52.917 52.037 -0.105 0.000 0.822 72 A CB -0.538 18.294 19.000 -0.280 0.000 0.804 72 A HN 0.492 nan 8.150 nan 0.000 0.483 73 S N 1.116 116.837 115.700 0.037 0.000 2.399 73 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 73 S C -0.348 174.305 174.600 0.087 0.000 1.022 73 S CA 1.191 59.458 58.200 0.112 0.000 0.983 73 S CB -1.163 62.045 63.200 0.014 0.000 0.803 73 S HN 0.627 nan 8.310 nan 0.000 0.480 74 P HA 0.306 nan 4.420 nan 0.000 0.255 74 P C 0.110 177.432 177.300 0.037 0.000 1.248 74 P CA -0.034 63.077 63.100 0.018 0.000 0.807 74 P CB -0.039 31.652 31.700 -0.016 0.000 1.150 75 L N 0.846 122.105 121.223 0.059 0.000 2.436 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.265 75 L C 1.129 178.046 176.870 0.077 0.000 1.168 75 L CA -0.457 54.422 54.840 0.065 0.000 0.815 75 L CB -0.048 42.055 42.059 0.074 0.000 1.109 75 L HN -0.041 nan 8.230 nan 0.000 0.462 76 T N -1.089 113.504 114.554 0.064 0.000 2.946 76 T HA 0.179 4.529 4.350 -0.000 0.000 0.312 76 T C 0.184 174.904 174.700 0.034 0.000 1.066 76 T CA -0.591 61.548 62.100 0.065 0.000 1.138 76 T CB 0.305 69.216 68.868 0.072 0.000 1.014 76 T HN 0.798 nan 8.240 nan 0.000 0.544 77 T N -0.389 114.190 114.554 0.041 0.000 2.926 77 T HA 0.469 4.819 4.350 -0.000 0.000 0.289 77 T C 0.990 175.697 174.700 0.011 0.000 1.054 77 T CA -1.322 60.780 62.100 0.003 0.000 1.015 77 T CB 1.714 70.599 68.868 0.028 0.000 1.167 77 T HN 0.536 nan 8.240 nan 0.000 0.526 78 K N 0.186 120.578 120.400 -0.013 0.000 2.286 78 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 78 K C 1.942 178.557 176.600 0.026 0.000 1.045 78 K CA 1.607 57.895 56.287 0.003 0.000 0.935 78 K CB -0.400 32.094 32.500 -0.011 0.000 0.737 78 K HN 0.799 nan 8.250 nan 0.000 0.460 79 G N -0.180 108.641 108.800 0.035 0.000 2.743 79 G HA2 0.287 4.247 3.960 -0.000 0.000 0.206 79 G HA3 0.287 4.247 3.960 -0.000 0.000 0.206 79 G C -0.049 174.893 174.900 0.070 0.000 1.115 79 G CA 0.260 45.386 45.100 0.044 0.000 0.782 79 G HN 0.282 nan 8.290 nan 0.000 0.524 80 A N 0.304 123.185 122.820 0.102 0.000 2.435 80 A HA 0.729 5.049 4.320 -0.000 0.000 0.304 80 A C -0.054 177.621 177.584 0.150 0.000 1.064 80 A CA -0.135 52.005 52.037 0.171 0.000 0.727 80 A CB 1.447 20.637 19.000 0.317 0.000 1.284 80 A HN 0.711 nan 8.150 nan 0.000 0.415 81 S N 0.666 116.461 115.700 0.160 0.000 2.578 81 S HA 0.418 4.888 4.470 -0.000 0.000 0.283 81 S C 1.200 175.883 174.600 0.137 0.000 1.195 81 S CA 0.266 58.558 58.200 0.152 0.000 1.050 81 S CB 1.462 64.773 63.200 0.186 0.000 1.012 81 S HN 1.416 nan 8.310 nan 0.000 0.511 82 S N 1.394 117.172 115.700 0.131 0.000 2.399 82 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 82 S C 1.368 176.033 174.600 0.109 0.000 1.063 82 S CA 2.102 60.366 58.200 0.106 0.000 1.070 82 S CB -0.909 62.363 63.200 0.119 0.000 0.904 82 S HN 0.770 nan 8.310 nan 0.000 0.456 83 F N 2.113 122.070 119.950 0.012 0.000 2.060 83 F HA 0.076 4.603 4.527 -0.000 0.000 0.295 83 F C 2.499 178.276 175.800 -0.038 0.000 1.120 83 F CA 2.013 60.009 58.000 -0.007 0.000 1.205 83 F CB -0.761 38.245 39.000 0.010 0.000 0.986 83 F HN 0.139 nan 8.300 nan 0.000 0.470 84 R N 0.509 120.945 120.500 -0.106 0.000 2.152 84 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 84 R C 2.202 178.275 176.300 -0.379 0.000 1.117 84 R CA 1.670 57.627 56.100 -0.239 0.000 0.981 84 R CB -0.430 29.908 30.300 0.064 0.000 0.870 84 R HN 0.478 nan 8.270 nan 0.000 0.451 85 I N -0.386 119.998 120.570 -0.311 0.000 2.202 85 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 85 I C 1.915 177.699 176.117 -0.554 0.000 1.091 85 I CA 1.469 62.441 61.300 -0.546 0.000 1.368 85 I CB -0.392 37.501 38.000 -0.180 0.000 1.058 85 I HN 0.187 nan 8.210 nan 0.000 0.410 86 T N 0.311 114.651 114.554 -0.357 0.000 2.770 86 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 86 T C 2.059 176.547 174.700 -0.353 0.000 1.039 86 T CA 0.864 62.787 62.100 -0.295 0.000 1.142 86 T CB -0.108 68.643 68.868 -0.194 0.000 0.868 86 T HN 0.144 nan 8.240 nan 0.000 0.435 87 R N 0.880 121.094 120.500 -0.477 0.000 2.115 87 R HA 0.072 4.412 4.340 -0.000 0.000 0.230 87 R C 2.685 178.767 176.300 -0.364 0.000 1.111 87 R CA 1.110 56.934 56.100 -0.460 0.000 0.976 87 R CB -1.193 28.661 30.300 -0.743 0.000 0.870 87 R HN 0.497 nan 8.270 nan 0.000 0.445 88 G N 0.955 109.484 108.800 -0.451 0.000 2.404 88 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 88 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 88 G C 1.588 176.303 174.900 -0.308 0.000 1.174 88 G CA 0.319 45.186 45.100 -0.388 0.000 0.780 88 G HN 0.221 nan 8.290 nan 0.000 0.537 89 I N 0.526 120.852 120.570 -0.407 0.000 2.315 89 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 89 I C 2.671 178.694 176.117 -0.155 0.000 1.117 89 I CA 0.893 62.063 61.300 -0.216 0.000 1.404 89 I CB -0.208 37.671 38.000 -0.202 0.000 1.071 89 I HN 0.214 nan 8.210 nan 0.000 0.419 90 E N 1.191 121.284 120.200 -0.178 0.000 2.150 90 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 90 E C 2.334 178.861 176.600 -0.123 0.000 0.985 90 E CA 1.173 57.493 56.400 -0.133 0.000 0.814 90 E CB -0.109 29.509 29.700 -0.136 0.000 0.752 90 E HN 0.490 nan 8.360 nan 0.000 0.466 91 A N 1.371 124.105 122.820 -0.144 0.000 2.076 91 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 91 A C 2.146 179.633 177.584 -0.162 0.000 1.160 91 A CA 1.470 53.428 52.037 -0.131 0.000 0.653 91 A CB -0.282 18.644 19.000 -0.123 0.000 0.801 91 A HN 0.206 nan 8.150 nan 0.000 0.455 92 V N -4.866 114.933 119.914 -0.192 0.000 3.085 92 V HA 0.601 4.721 4.120 -0.000 0.000 0.345 92 V C 0.926 176.939 176.094 -0.135 0.000 1.397 92 V CA 0.243 62.360 62.300 -0.306 0.000 1.165 92 V CB -0.808 30.720 31.823 -0.492 0.000 1.153 92 V HN 1.368 nan 8.190 nan 0.000 0.495 93 G N 0.146 108.898 108.800 -0.080 0.000 2.305 93 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.287 93 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.287 93 G C 0.533 175.427 174.900 -0.010 0.000 1.036 93 G CA 0.417 45.500 45.100 -0.029 0.000 0.887 93 G HN 1.436 nan 8.290 nan 0.000 0.505 94 G N -0.988 107.795 108.800 -0.028 0.000 2.535 94 G HA2 0.892 4.852 3.960 -0.000 0.000 0.303 94 G HA3 0.892 4.852 3.960 -0.000 0.000 0.303 94 G C 0.097 174.988 174.900 -0.015 0.000 1.237 94 G CA 0.437 45.534 45.100 -0.005 0.000 0.986 94 G HN 1.761 nan 8.290 nan 0.000 0.494 95 S N -1.294 114.406 115.700 -0.001 0.000 2.533 95 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 95 S C -1.443 173.155 174.600 -0.002 0.000 1.143 95 S CA -0.748 57.446 58.200 -0.010 0.000 0.891 95 S CB 1.892 65.093 63.200 0.002 0.000 1.105 95 S HN 0.969 nan 8.310 nan 0.000 0.468 96 L N 1.535 122.743 121.223 -0.025 0.000 2.354 96 L HA 0.958 5.298 4.340 -0.000 0.000 0.269 96 L C -0.862 175.964 176.870 -0.074 0.000 1.005 96 L CA 0.161 54.988 54.840 -0.021 0.000 0.819 96 L CB 1.971 44.020 42.059 -0.017 0.000 1.311 96 L HN 1.019 nan 8.230 nan 0.000 0.423 97 S N 1.990 117.623 115.700 -0.112 0.000 2.565 97 S HA 0.798 5.268 4.470 -0.000 0.000 0.269 97 S C -1.600 172.758 174.600 -0.404 0.000 1.153 97 S CA -0.682 57.345 58.200 -0.289 0.000 0.835 97 S CB 1.996 65.002 63.200 -0.322 0.000 1.122 97 S HN 0.421 nan 8.310 nan 0.000 0.462 98 V N 2.629 122.175 119.914 -0.613 0.000 2.509 98 V HA 0.404 4.524 4.120 -0.000 0.000 0.289 98 V C -1.853 173.916 176.094 -0.542 0.000 1.026 98 V CA -0.571 61.376 62.300 -0.589 0.000 0.872 98 V CB 0.592 32.005 31.823 -0.683 0.000 1.017 98 V HN 0.862 nan 8.190 nan 0.000 0.436 99 Y N 2.219 122.409 120.300 -0.184 0.000 2.387 99 Y HA 0.791 5.341 4.550 -0.000 0.000 0.330 99 Y C 0.718 176.559 175.900 -0.099 0.000 1.133 99 Y CA -0.704 57.330 58.100 -0.111 0.000 1.152 99 Y CB 2.072 40.483 38.460 -0.082 0.000 1.215 99 Y HN 0.655 nan 8.280 nan 0.000 0.466 100 S N -0.282 115.466 115.700 0.080 0.000 2.550 100 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 100 S C -0.680 173.937 174.600 0.029 0.000 1.145 100 S CA -0.814 57.414 58.200 0.047 0.000 0.852 100 S CB 1.732 64.946 63.200 0.022 0.000 1.119 100 S HN 0.798 nan 8.310 nan 0.000 0.465 101 T N -0.896 113.687 114.554 0.047 0.000 2.910 101 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 101 T C 0.647 175.354 174.700 0.012 0.000 1.050 101 T CA -1.020 61.104 62.100 0.040 0.000 1.011 101 T CB 1.210 70.148 68.868 0.117 0.000 1.195 101 T HN 0.530 nan 8.240 nan 0.000 0.540 102 R N 0.734 121.207 120.500 -0.045 0.000 2.371 102 R HA -0.016 4.324 4.340 -0.000 0.000 0.226 102 R C 1.288 177.582 176.300 -0.010 0.000 1.132 102 R CA 1.659 57.702 56.100 -0.095 0.000 1.027 102 R CB -0.306 29.844 30.300 -0.251 0.000 0.848 102 R HN 0.886 nan 8.270 nan 0.000 0.479 103 E N -1.132 119.099 120.200 0.051 0.000 3.083 103 E HA 0.117 4.467 4.350 -0.000 0.000 0.168 103 E C -0.750 175.952 176.600 0.170 0.000 0.934 103 E CA -0.432 56.075 56.400 0.178 0.000 1.361 103 E CB 0.452 30.206 29.700 0.090 0.000 1.032 103 E HN -0.043 nan 8.360 nan 0.000 0.447 104 K N 1.711 122.190 120.400 0.132 0.000 2.664 104 K HA 0.271 4.591 4.320 -0.000 0.000 0.298 104 K C -1.336 175.320 176.600 0.095 0.000 1.152 104 K CA -0.249 56.107 56.287 0.116 0.000 1.038 104 K CB 1.254 33.841 32.500 0.144 0.000 1.342 104 K HN 0.105 nan 8.250 nan 0.000 0.496 105 M N 2.253 121.895 119.600 0.070 0.000 2.314 105 M HA 0.318 4.798 4.480 -0.000 0.000 0.342 105 M C -0.380 175.940 176.300 0.033 0.000 1.171 105 M CA -0.378 54.968 55.300 0.077 0.000 1.098 105 M CB 1.869 34.570 32.600 0.169 0.000 1.559 105 M HN 0.426 nan 8.290 nan 0.000 0.459 106 T N 2.034 116.581 114.554 -0.011 0.000 3.141 106 T HA 0.373 4.723 4.350 -0.000 0.000 0.377 106 T C -1.096 173.566 174.700 -0.063 0.000 1.258 106 T CA -0.517 61.476 62.100 -0.179 0.000 1.263 106 T CB -0.221 68.438 68.868 -0.348 0.000 1.066 106 T HN 0.272 nan 8.240 nan 0.000 0.546 107 Y N 2.277 122.486 120.300 -0.153 0.000 2.377 107 Y HA 0.468 5.018 4.550 0.000 0.000 0.330 107 Y C 1.145 176.998 175.900 -0.078 0.000 1.108 107 Y CA -1.210 56.848 58.100 -0.070 0.000 1.308 107 Y CB 0.353 38.803 38.460 -0.017 0.000 1.216 107 Y HN 0.771 nan 8.280 nan 0.000 0.518 108 C N 2.616 121.968 119.300 0.087 0.000 3.113 108 C HA 0.787 5.247 4.460 -0.000 0.000 0.376 108 C C -0.231 174.806 174.990 0.077 0.000 1.077 108 C CA -1.200 57.863 59.018 0.075 0.000 1.253 108 C CB -0.155 27.612 27.740 0.045 0.000 1.637 108 C HN 0.881 nan 8.230 nan 0.000 0.535 109 V N -0.468 119.491 119.914 0.075 0.000 3.503 109 V HA 0.916 5.036 4.120 -0.000 0.000 0.294 109 V C -0.258 175.875 176.094 0.064 0.000 1.102 109 V CA -0.180 62.159 62.300 0.065 0.000 0.979 109 V CB 1.684 33.548 31.823 0.068 0.000 1.240 109 V HN 1.353 nan 8.190 nan 0.000 0.444 110 E N -0.597 119.638 120.200 0.057 0.000 2.846 110 E HA 0.433 4.783 4.350 -0.000 0.000 0.363 110 E C -1.145 175.487 176.600 0.054 0.000 0.933 110 E CA -0.382 56.051 56.400 0.055 0.000 0.766 110 E CB 1.058 30.792 29.700 0.057 0.000 1.404 110 E HN 1.302 nan 8.360 nan 0.000 0.408 111 C N 1.546 120.883 119.300 0.061 0.000 3.307 111 C HA 0.715 5.175 4.460 -0.000 0.000 0.350 111 C C -0.220 174.819 174.990 0.081 0.000 1.549 111 C CA -1.116 57.952 59.018 0.083 0.000 1.396 111 C CB 0.046 27.856 27.740 0.117 0.000 1.970 111 C HN 0.690 nan 8.230 nan 0.000 0.441 112 L N 1.868 123.163 121.223 0.120 0.000 2.417 112 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 112 L C 1.869 178.736 176.870 -0.006 0.000 1.158 112 L CA -0.303 54.576 54.840 0.065 0.000 0.819 112 L CB 0.362 42.476 42.059 0.092 0.000 1.112 112 L HN 0.799 nan 8.230 nan 0.000 0.458 113 R N 0.965 121.445 120.500 -0.033 0.000 2.159 113 R HA -0.224 4.116 4.340 -0.000 0.000 0.252 113 R C 1.075 177.304 176.300 -0.117 0.000 1.144 113 R CA 2.083 58.149 56.100 -0.056 0.000 0.961 113 R CB -0.360 29.916 30.300 -0.040 0.000 0.877 113 R HN 0.704 nan 8.270 nan 0.000 0.444 114 D N -0.404 119.845 120.400 -0.251 0.000 2.378 114 D HA -0.088 4.552 4.640 -0.000 0.000 0.222 114 D C 0.769 176.821 176.300 -0.413 0.000 0.980 114 D CA 0.997 54.776 54.000 -0.368 0.000 0.907 114 D CB -0.007 40.499 40.800 -0.490 0.000 0.899 114 D HN 0.492 nan 8.370 nan 0.000 0.527 115 H N -0.497 118.579 119.070 0.010 0.000 2.581 115 H HA 0.184 4.740 4.556 -0.000 0.000 0.275 115 H C 1.869 177.201 175.328 0.006 0.000 1.126 115 H CA -0.146 55.910 56.048 0.012 0.000 1.097 115 H CB 0.438 30.212 29.762 0.020 0.000 1.626 115 H HN -0.049 nan 8.280 nan 0.000 0.565 116 V N 0.762 120.711 119.914 0.058 0.000 2.469 116 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 116 V C 1.871 177.967 176.094 0.003 0.000 1.064 116 V CA 1.924 64.241 62.300 0.027 0.000 1.066 116 V CB -0.053 31.766 31.823 -0.007 0.000 0.667 116 V HN 0.453 nan 8.190 nan 0.000 0.461 117 D N 0.097 120.498 120.400 0.000 0.000 2.097 117 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 117 D C 2.156 178.424 176.300 -0.054 0.000 0.984 117 D CA 1.974 55.950 54.000 -0.040 0.000 0.826 117 D CB -0.318 40.473 40.800 -0.016 0.000 0.973 117 D HN 0.460 nan 8.370 nan 0.000 0.460 118 T N 2.010 116.577 114.554 0.020 0.000 2.595 118 T HA -0.154 4.196 4.350 -0.000 0.000 0.264 118 T C 2.374 177.111 174.700 0.062 0.000 1.058 118 T CA 2.124 64.248 62.100 0.041 0.000 1.166 118 T CB -0.769 68.167 68.868 0.114 0.000 0.863 118 T HN 0.173 nan 8.240 nan 0.000 0.415 119 V N -0.401 119.588 119.914 0.124 0.000 2.867 119 V HA -0.105 4.015 4.120 -0.000 0.000 0.260 119 V C 2.240 178.385 176.094 0.084 0.000 1.099 119 V CA 1.589 63.992 62.300 0.172 0.000 1.122 119 V CB -1.051 30.841 31.823 0.114 0.000 0.708 119 V HN 0.233 nan 8.190 nan 0.000 0.490 120 M N 1.416 120.994 119.600 -0.037 0.000 2.081 120 M HA -0.008 4.472 4.480 -0.000 0.000 0.261 120 M C 2.205 178.381 176.300 -0.208 0.000 1.075 120 M CA 2.341 57.570 55.300 -0.118 0.000 1.133 120 M CB -0.822 31.666 32.600 -0.186 0.000 1.330 120 M HN 0.616 nan 8.290 nan 0.000 0.414 121 E N -0.880 119.112 120.200 -0.348 0.000 2.113 121 E HA -0.316 4.034 4.350 -0.000 0.000 0.210 121 E C 1.864 178.240 176.600 -0.373 0.000 1.040 121 E CA 2.537 58.660 56.400 -0.462 0.000 0.847 121 E CB -0.589 28.722 29.700 -0.647 0.000 0.755 121 E HN 0.712 nan 8.360 nan 0.000 0.459 122 Y N -0.088 120.184 120.300 -0.046 0.000 2.200 122 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 122 Y C 2.393 178.291 175.900 -0.004 0.000 1.137 122 Y CA 0.714 58.804 58.100 -0.018 0.000 1.163 122 Y CB -0.429 38.022 38.460 -0.015 0.000 0.988 122 Y HN 0.185 nan 8.280 nan 0.000 0.518 123 L N 0.620 121.908 121.223 0.109 0.000 2.042 123 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 123 L C 2.208 179.095 176.870 0.029 0.000 1.076 123 L CA 1.595 56.484 54.840 0.082 0.000 0.749 123 L CB -1.080 41.011 42.059 0.054 0.000 0.893 123 L HN 0.363 nan 8.230 nan 0.000 0.432 124 L N -0.463 120.737 121.223 -0.038 0.000 2.027 124 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 124 L C 2.230 179.093 176.870 -0.011 0.000 1.074 124 L CA 1.908 56.719 54.840 -0.049 0.000 0.745 124 L CB -1.328 40.653 42.059 -0.130 0.000 0.898 124 L HN 0.311 nan 8.230 nan 0.000 0.433 125 N N -0.087 118.609 118.700 -0.007 0.000 2.166 125 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 125 N C 1.842 177.373 175.510 0.035 0.000 1.019 125 N CA 1.791 54.853 53.050 0.019 0.000 0.856 125 N CB -0.207 38.300 38.487 0.033 0.000 0.993 125 N HN 0.358 nan 8.380 nan 0.000 0.426 126 V N 0.918 120.876 119.914 0.073 0.000 2.307 126 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 126 V C 2.510 178.634 176.094 0.051 0.000 1.045 126 V CA 2.188 64.551 62.300 0.105 0.000 1.024 126 V CB -0.980 30.957 31.823 0.190 0.000 0.651 126 V HN 0.526 nan 8.190 nan 0.000 0.449 127 T N -2.311 112.227 114.554 -0.026 0.000 3.014 127 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 127 T C 1.695 176.401 174.700 0.010 0.000 1.078 127 T CA 1.591 63.621 62.100 -0.116 0.000 1.135 127 T CB -0.221 68.518 68.868 -0.215 0.000 0.895 127 T HN 0.607 nan 8.240 nan 0.000 0.480 128 T N -1.238 113.314 114.554 -0.004 0.000 2.999 128 T HA 0.547 4.897 4.350 -0.000 0.000 0.247 128 T C 1.360 176.036 174.700 -0.040 0.000 1.012 128 T CA 0.233 62.334 62.100 0.001 0.000 1.048 128 T CB -0.103 68.777 68.868 0.020 0.000 1.020 128 T HN 0.412 nan 8.240 nan 0.000 0.478 129 A N 3.256 126.045 122.820 -0.052 0.000 3.041 129 A HA 0.570 4.890 4.320 -0.000 0.000 0.307 129 A C -2.629 174.864 177.584 -0.152 0.000 1.116 129 A CA -1.455 50.534 52.037 -0.081 0.000 1.001 129 A CB 0.169 19.150 19.000 -0.032 0.000 1.112 129 A HN 0.460 nan 8.150 nan 0.000 0.556 130 P HA 0.197 nan 4.420 nan 0.000 0.275 130 P C -0.118 176.774 177.300 -0.680 0.000 1.228 130 P CA 0.117 62.898 63.100 -0.531 0.000 0.786 130 P CB 1.440 32.617 31.700 -0.870 0.000 0.927 131 E N 1.377 121.279 120.200 -0.497 0.000 2.372 131 E HA 0.131 4.481 4.350 -0.000 0.000 0.201 131 E C 0.024 176.465 176.600 -0.265 0.000 0.938 131 E CA -0.169 56.061 56.400 -0.284 0.000 0.944 131 E CB -0.165 29.464 29.700 -0.118 0.000 0.937 131 E HN 0.460 nan 8.360 nan 0.000 0.495 132 F N 2.325 122.125 119.950 -0.249 0.000 2.667 132 F HA -0.256 4.271 4.527 0.000 0.000 0.250 132 F C 0.060 175.677 175.800 -0.305 0.000 1.029 132 F CA -0.344 57.467 58.000 -0.316 0.000 0.944 132 F CB -1.338 37.370 39.000 -0.487 0.000 0.994 132 F HN -0.023 nan 8.300 nan 0.000 0.842 133 R N 1.616 121.959 120.500 -0.262 0.000 2.401 133 R HA 0.052 4.392 4.340 -0.000 0.000 0.299 133 R C -1.390 174.494 176.300 -0.692 0.000 1.064 133 R CA -1.361 54.336 56.100 -0.672 0.000 1.000 133 R CB 0.282 29.863 30.300 -1.199 0.000 0.973 133 R HN 0.017 nan 8.270 nan 0.000 0.438 134 P HA -0.265 nan 4.420 nan 0.000 0.222 134 P C 0.753 177.993 177.300 -0.100 0.000 1.159 134 P CA 1.758 64.749 63.100 -0.181 0.000 0.920 134 P CB -0.071 31.635 31.700 0.011 0.000 0.793 135 W N 0.301 121.609 121.300 0.013 0.000 2.381 135 W HA -0.062 4.598 4.660 -0.000 0.000 0.321 135 W C 1.997 178.514 176.519 -0.002 0.000 1.196 135 W CA 1.079 58.425 57.345 0.002 0.000 1.304 135 W CB -1.724 27.739 29.460 0.004 0.000 1.166 135 W HN -0.059 nan 8.180 nan 0.000 0.473 136 E N 0.871 120.920 120.200 -0.252 0.000 2.108 136 E HA -0.282 4.068 4.350 -0.000 0.000 0.203 136 E C 2.212 178.752 176.600 -0.100 0.000 1.022 136 E CA 2.443 58.783 56.400 -0.100 0.000 0.823 136 E CB -0.644 28.945 29.700 -0.186 0.000 0.744 136 E HN 0.198 nan 8.360 nan 0.000 0.456 137 V N 1.257 121.069 119.914 -0.169 0.000 2.252 137 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 137 V C 2.686 178.714 176.094 -0.110 0.000 1.056 137 V CA 2.388 64.594 62.300 -0.156 0.000 1.022 137 V CB -0.986 30.730 31.823 -0.178 0.000 0.641 137 V HN 0.551 nan 8.190 nan 0.000 0.445 138 T N -3.089 111.427 114.554 -0.063 0.000 3.072 138 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 138 T C 1.246 175.936 174.700 -0.018 0.000 1.127 138 T CA 1.212 63.290 62.100 -0.036 0.000 1.107 138 T CB -0.305 68.562 68.868 -0.000 0.000 0.910 138 T HN 0.435 nan 8.240 nan 0.000 0.513 139 D N 0.339 120.739 120.400 0.000 0.000 2.348 139 D HA 0.152 4.792 4.640 -0.000 0.000 0.211 139 D C 1.594 177.879 176.300 -0.025 0.000 0.998 139 D CA 0.135 54.140 54.000 0.009 0.000 0.873 139 D CB 0.322 41.154 40.800 0.052 0.000 0.925 139 D HN 0.344 nan 8.370 nan 0.000 0.524 140 L N 0.358 121.547 121.223 -0.056 0.000 2.408 140 L HA 0.119 4.459 4.340 -0.000 0.000 0.215 140 L C 1.757 178.558 176.870 -0.115 0.000 1.081 140 L CA 1.007 55.797 54.840 -0.084 0.000 0.840 140 L CB -0.106 41.890 42.059 -0.104 0.000 1.002 140 L HN -0.200 nan 8.230 nan 0.000 0.468 141 Q N 0.135 119.863 119.800 -0.119 0.000 2.368 141 Q HA -0.128 4.212 4.340 -0.000 0.000 0.210 141 Q C -0.736 175.188 176.000 -0.127 0.000 0.982 141 Q CA 1.359 57.077 55.803 -0.141 0.000 0.884 141 Q CB -0.734 27.927 28.738 -0.128 0.000 0.933 141 Q HN 0.507 nan 8.270 nan 0.000 0.460 142 P HA -0.099 nan 4.420 nan 0.000 0.231 142 P C 0.926 178.168 177.300 -0.097 0.000 1.168 142 P CA 0.825 63.874 63.100 -0.086 0.000 0.779 142 P CB 0.144 31.808 31.700 -0.061 0.000 0.844 143 Q N -0.148 119.587 119.800 -0.109 0.000 2.291 143 Q HA -0.067 4.273 4.340 -0.000 0.000 0.205 143 Q C 1.754 177.669 176.000 -0.142 0.000 0.970 143 Q CA 1.187 56.923 55.803 -0.111 0.000 0.876 143 Q CB -1.070 27.603 28.738 -0.109 0.000 0.935 143 Q HN 0.198 nan 8.270 nan 0.000 0.455 144 L N -0.248 120.858 121.223 -0.195 0.000 2.141 144 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 144 L C 2.213 178.998 176.870 -0.143 0.000 1.094 144 L CA 1.061 55.750 54.840 -0.251 0.000 0.763 144 L CB -0.383 41.481 42.059 -0.325 0.000 0.908 144 L HN 0.128 nan 8.230 nan 0.000 0.437 145 K N 0.169 120.491 120.400 -0.128 0.000 2.026 145 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 145 K C 1.863 178.397 176.600 -0.110 0.000 1.048 145 K CA 1.386 57.606 56.287 -0.113 0.000 0.929 145 K CB -0.420 32.025 32.500 -0.092 0.000 0.713 145 K HN 0.005 nan 8.250 nan 0.000 0.439 146 V N 0.710 120.567 119.914 -0.095 0.000 2.221 146 V HA -0.223 3.897 4.120 -0.000 0.000 0.242 146 V C 1.892 177.931 176.094 -0.092 0.000 1.041 146 V CA 2.226 64.476 62.300 -0.083 0.000 0.995 146 V CB -0.645 31.137 31.823 -0.068 0.000 0.635 146 V HN 0.451 nan 8.190 nan 0.000 0.448 147 D N -0.070 120.280 120.400 -0.083 0.000 2.200 147 D HA -0.298 4.342 4.640 -0.000 0.000 0.192 147 D C 2.161 178.356 176.300 -0.177 0.000 1.008 147 D CA 2.070 56.022 54.000 -0.080 0.000 0.872 147 D CB -0.171 40.627 40.800 -0.004 0.000 0.923 147 D HN 0.413 nan 8.370 nan 0.000 0.447 148 K N -0.813 119.470 120.400 -0.196 0.000 2.217 148 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 148 K C 1.871 178.305 176.600 -0.276 0.000 1.051 148 K CA 0.980 57.049 56.287 -0.363 0.000 0.952 148 K CB -0.053 32.275 32.500 -0.287 0.000 0.736 148 K HN 0.158 nan 8.250 nan 0.000 0.453 149 A N 0.809 123.524 122.820 -0.175 0.000 1.930 149 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 149 A C 2.156 179.725 177.584 -0.025 0.000 1.176 149 A CA 1.287 53.265 52.037 -0.098 0.000 0.632 149 A CB -0.557 18.392 19.000 -0.085 0.000 0.819 149 A HN 0.242 nan 8.150 nan 0.000 0.445 150 V N -2.097 117.788 119.914 -0.047 0.000 2.307 150 V HA -0.040 4.080 4.120 -0.000 0.000 0.245 150 V C 2.553 178.645 176.094 -0.004 0.000 1.045 150 V CA 1.766 64.052 62.300 -0.023 0.000 1.024 150 V CB -1.594 30.209 31.823 -0.034 0.000 0.651 150 V HN 0.454 nan 8.190 nan 0.000 0.449 151 A N 0.021 122.816 122.820 -0.041 0.000 1.883 151 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 151 A C 1.879 179.502 177.584 0.066 0.000 1.186 151 A CA 1.976 54.001 52.037 -0.019 0.000 0.624 151 A CB -1.134 17.751 19.000 -0.192 0.000 0.822 151 A HN 0.558 nan 8.150 nan 0.000 0.444 152 F N 0.767 120.638 119.950 -0.131 0.000 2.754 152 F HA -0.035 4.492 4.527 0.000 0.000 0.298 152 F C 2.198 177.978 175.800 -0.034 0.000 1.234 152 F CA 0.824 58.787 58.000 -0.062 0.000 1.460 152 F CB -0.408 38.554 39.000 -0.064 0.000 1.120 152 F HN 0.392 nan 8.300 nan 0.000 0.592 153 Q N -1.014 118.840 119.800 0.090 0.000 2.331 153 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 153 Q C 0.470 176.484 176.000 0.024 0.000 0.944 153 Q CA 0.442 56.279 55.803 0.056 0.000 0.892 153 Q CB 0.188 28.948 28.738 0.036 0.000 0.983 153 Q HN 0.145 nan 8.270 nan 0.000 0.482 154 S N 1.893 117.581 115.700 -0.019 0.000 2.399 154 S HA 0.163 4.633 4.470 -0.000 0.000 0.301 154 S C -2.109 172.400 174.600 -0.152 0.000 1.093 154 S CA -1.130 57.034 58.200 -0.059 0.000 1.077 154 S CB 1.217 64.384 63.200 -0.055 0.000 0.980 154 S HN 0.061 nan 8.310 nan 0.000 0.494 155 P HA -0.207 nan 4.420 nan 0.000 0.221 155 P C 1.726 178.782 177.300 -0.407 0.000 1.145 155 P CA 0.749 63.641 63.100 -0.346 0.000 0.795 155 P CB 0.141 31.523 31.700 -0.530 0.000 0.775 156 Q N 0.076 119.665 119.800 -0.352 0.000 2.062 156 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 156 Q C 1.825 177.745 176.000 -0.134 0.000 0.996 156 Q CA 1.981 57.682 55.803 -0.171 0.000 0.859 156 Q CB -0.851 27.805 28.738 -0.137 0.000 0.920 156 Q HN 0.141 nan 8.270 nan 0.000 0.415 157 V N 0.358 120.153 119.914 -0.199 0.000 3.380 157 V HA 0.028 4.148 4.120 -0.000 0.000 0.268 157 V C 1.688 177.523 176.094 -0.432 0.000 1.168 157 V CA 1.449 63.603 62.300 -0.244 0.000 1.156 157 V CB -0.101 31.595 31.823 -0.212 0.000 0.785 157 V HN 0.533 nan 8.190 nan 0.000 0.487 158 G N -0.150 108.393 108.800 -0.429 0.000 2.459 158 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.213 158 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.213 158 G C 1.512 176.296 174.900 -0.194 0.000 1.155 158 G CA 1.094 45.934 45.100 -0.432 0.000 0.811 158 G HN 0.648 nan 8.290 nan 0.000 0.534 159 V N -0.987 118.841 119.914 -0.144 0.000 2.871 159 V HA 0.185 4.305 4.120 -0.000 0.000 0.256 159 V C 2.476 178.539 176.094 -0.053 0.000 1.082 159 V CA 0.633 62.876 62.300 -0.095 0.000 1.105 159 V CB -0.404 31.341 31.823 -0.130 0.000 0.713 159 V HN 0.237 nan 8.190 nan 0.000 0.473 160 L N -0.450 120.748 121.223 -0.042 0.000 2.109 160 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 160 L C 3.038 179.921 176.870 0.021 0.000 1.086 160 L CA 1.567 56.415 54.840 0.013 0.000 0.760 160 L CB -0.717 41.336 42.059 -0.009 0.000 0.910 160 L HN 0.340 nan 8.230 nan 0.000 0.437 161 E N 0.633 120.810 120.200 -0.039 0.000 2.023 161 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 161 E C 1.864 178.521 176.600 0.094 0.000 1.003 161 E CA 1.176 57.585 56.400 0.014 0.000 0.809 161 E CB -0.437 29.309 29.700 0.076 0.000 0.755 161 E HN 0.510 nan 8.360 nan 0.000 0.449 162 N N 0.854 119.602 118.700 0.080 0.000 2.289 162 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 162 N C 1.959 177.534 175.510 0.109 0.000 1.016 162 N CA 0.408 53.515 53.050 0.095 0.000 0.872 162 N CB -0.206 38.312 38.487 0.052 0.000 0.973 162 N HN 0.067 nan 8.380 nan 0.000 0.433 163 L N 1.357 122.649 121.223 0.115 0.000 1.950 163 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 163 L C 1.878 178.891 176.870 0.238 0.000 1.079 163 L CA 1.884 56.801 54.840 0.129 0.000 0.754 163 L CB -1.118 41.030 42.059 0.147 0.000 0.889 163 L HN 0.090 nan 8.230 nan 0.000 0.433 164 H N -0.440 118.730 119.070 0.166 0.000 2.472 164 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 164 H C 2.033 177.508 175.328 0.245 0.000 1.120 164 H CA 1.514 57.700 56.048 0.231 0.000 1.250 164 H CB -0.602 29.228 29.762 0.112 0.000 1.366 164 H HN 0.535 nan 8.280 nan 0.000 0.524 165 A N 0.124 123.128 122.820 0.307 0.000 1.897 165 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 165 A C 2.506 180.329 177.584 0.398 0.000 1.181 165 A CA 1.329 53.537 52.037 0.284 0.000 0.620 165 A CB -0.736 18.398 19.000 0.223 0.000 0.821 165 A HN 0.456 nan 8.150 nan 0.000 0.443 166 A N -0.453 122.540 122.820 0.288 0.000 1.970 166 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 166 A C 2.308 179.881 177.584 -0.018 0.000 1.170 166 A CA 1.432 53.547 52.037 0.132 0.000 0.645 166 A CB -0.660 18.264 19.000 -0.127 0.000 0.816 166 A HN 0.937 nan 8.150 nan 0.000 0.447 167 A N -1.930 120.882 122.820 -0.013 0.000 2.119 167 A HA 0.367 4.687 4.320 -0.000 0.000 0.216 167 A C 0.593 177.797 177.584 -0.634 0.000 1.152 167 A CA 0.616 52.425 52.037 -0.380 0.000 0.708 167 A CB -0.224 18.647 19.000 -0.215 0.000 0.805 167 A HN 0.475 nan 8.150 nan 0.000 0.460 168 Y N -2.430 117.861 120.300 -0.015 0.000 2.698 168 Y HA 0.517 5.067 4.550 -0.000 0.000 0.332 168 Y C 0.904 176.856 175.900 0.086 0.000 1.119 168 Y CA -1.015 57.092 58.100 0.011 0.000 1.109 168 Y CB 1.376 39.833 38.460 -0.005 0.000 1.308 168 Y HN -0.144 nan 8.280 nan 0.000 0.499 169 K N -0.437 120.065 120.400 0.171 0.000 2.450 169 K HA 0.264 4.584 4.320 -0.000 0.000 0.206 169 K C -0.482 176.120 176.600 0.004 0.000 1.148 169 K CA 0.571 56.843 56.287 -0.025 0.000 1.014 169 K CB 1.122 33.578 32.500 -0.074 0.000 0.966 169 K HN 0.832 nan 8.250 nan 0.000 0.566 170 T N -4.696 109.904 114.554 0.078 0.000 2.661 170 T HA 0.581 4.931 4.350 -0.000 0.000 0.305 170 T C 0.686 175.386 174.700 -0.001 0.000 1.441 170 T CA -0.367 61.751 62.100 0.029 0.000 0.999 170 T CB 1.210 70.086 68.868 0.012 0.000 1.650 170 T HN -0.046 nan 8.240 nan 0.000 0.489 171 A N 0.560 123.351 122.820 -0.050 0.000 1.620 171 A HA -0.270 4.050 4.320 -0.000 0.000 0.371 171 A C 1.855 179.329 177.584 -0.184 0.000 2.153 171 A CA 2.676 54.638 52.037 -0.125 0.000 1.078 171 A CB -2.299 16.605 19.000 -0.160 0.000 1.472 171 A HN 1.160 nan 8.150 nan 0.000 0.715 172 L N -0.631 120.405 121.223 -0.311 0.000 2.376 172 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 172 L C 2.824 179.512 176.870 -0.304 0.000 1.133 172 L CA 0.913 55.461 54.840 -0.487 0.000 0.816 172 L CB -0.461 40.987 42.059 -1.018 0.000 0.933 172 L HN 0.726 nan 8.230 nan 0.000 0.449 173 A N -0.721 122.011 122.820 -0.147 0.000 2.168 173 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 173 A C 0.799 178.408 177.584 0.042 0.000 1.152 173 A CA 0.279 52.345 52.037 0.049 0.000 0.716 173 A CB -0.429 18.649 19.000 0.130 0.000 0.794 173 A HN 0.328 nan 8.150 nan 0.000 0.465 174 N N 1.852 120.544 118.700 -0.013 0.000 2.468 174 N HA 0.191 4.931 4.740 -0.000 0.000 0.265 174 N C -2.674 172.827 175.510 -0.015 0.000 1.199 174 N CA -1.276 51.773 53.050 -0.000 0.000 0.928 174 N CB 0.438 38.921 38.487 -0.007 0.000 1.059 174 N HN 0.288 nan 8.380 nan 0.000 0.467 175 P HA -0.057 nan 4.420 nan 0.000 0.266 175 P C 0.788 178.039 177.300 -0.081 0.000 1.195 175 P CA -0.377 62.721 63.100 -0.004 0.000 0.768 175 P CB 0.959 32.697 31.700 0.063 0.000 0.838 176 L N 2.923 124.035 121.223 -0.186 0.000 2.395 176 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 176 L C 0.270 176.826 176.870 -0.523 0.000 1.130 176 L CA 0.734 55.351 54.840 -0.371 0.000 0.826 176 L CB -0.839 40.901 42.059 -0.532 0.000 0.941 176 L HN 0.299 nan 8.230 nan 0.000 0.451 177 Y N -1.513 118.704 120.300 -0.139 0.000 2.350 177 Y HA 0.269 4.819 4.550 -0.000 0.000 0.338 177 Y C 0.446 176.325 175.900 -0.035 0.000 0.961 177 Y CA -1.265 56.663 58.100 -0.286 0.000 1.100 177 Y CB 1.128 39.513 38.460 -0.125 0.000 1.179 177 Y HN -0.171 nan 8.280 nan 0.000 0.454 178 C N 8.051 127.568 119.300 0.363 0.000 2.298 178 C HA 0.011 4.471 4.460 -0.000 0.000 0.395 178 C C -1.600 173.419 174.990 0.049 0.000 1.526 178 C CA -1.321 57.809 59.018 0.186 0.000 1.458 178 C CB -0.726 27.109 27.740 0.159 0.000 2.506 178 C HN 0.528 nan 8.230 nan 0.000 0.604 179 P HA 0.095 nan 4.420 nan 0.000 0.271 179 P C 0.482 177.715 177.300 -0.112 0.000 1.233 179 P CA 0.284 63.364 63.100 -0.034 0.000 0.789 179 P CB 0.625 32.334 31.700 0.015 0.000 0.951 180 D N 0.889 121.260 120.400 -0.049 0.000 2.078 180 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 180 D C 1.937 178.204 176.300 -0.055 0.000 0.990 180 D CA 1.781 55.748 54.000 -0.054 0.000 0.827 180 D CB -1.110 39.679 40.800 -0.017 0.000 0.975 180 D HN 0.593 nan 8.370 nan 0.000 0.451 181 Y N 1.136 121.421 120.300 -0.025 0.000 2.348 181 Y HA -0.147 4.403 4.550 -0.000 0.000 0.285 181 Y C 1.767 177.654 175.900 -0.022 0.000 1.173 181 Y CA 1.197 59.285 58.100 -0.020 0.000 1.263 181 Y CB -0.499 37.954 38.460 -0.011 0.000 0.974 181 Y HN -0.171 nan 8.280 nan 0.000 0.547 182 R N 0.578 120.649 120.500 -0.715 0.000 2.359 182 R HA 0.191 4.531 4.340 -0.000 0.000 0.231 182 R C -0.226 175.907 176.300 -0.280 0.000 0.913 182 R CA -0.247 55.508 56.100 -0.575 0.000 1.075 182 R CB 0.195 30.056 30.300 -0.732 0.000 1.087 182 R HN 0.241 nan 8.270 nan 0.000 0.515 183 I N 1.070 121.520 120.570 -0.200 0.000 2.471 183 I HA 0.047 4.217 4.170 -0.000 0.000 0.286 183 I C 1.373 177.422 176.117 -0.114 0.000 1.079 183 I CA 0.912 62.122 61.300 -0.150 0.000 1.398 183 I CB 0.543 38.470 38.000 -0.122 0.000 1.403 183 I HN 0.467 nan 8.210 nan 0.000 0.530 184 G N 6.039 114.769 108.800 -0.116 0.000 2.159 184 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 184 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 184 G C 0.814 175.672 174.900 -0.070 0.000 0.977 184 G CA 0.040 45.090 45.100 -0.085 0.000 0.652 184 G HN 0.640 nan 8.290 nan 0.000 0.531 185 K N -0.475 119.874 120.400 -0.086 0.000 2.413 185 K HA 0.409 4.729 4.320 -0.000 0.000 0.204 185 K C 0.817 177.373 176.600 -0.072 0.000 1.041 185 K CA -0.321 55.929 56.287 -0.061 0.000 1.082 185 K CB 0.806 33.281 32.500 -0.042 0.000 0.871 185 K HN 0.433 nan 8.250 nan 0.000 0.535 186 I N 2.015 122.522 120.570 -0.104 0.000 2.532 186 I HA 0.046 4.216 4.170 -0.000 0.000 0.292 186 I C 0.862 176.919 176.117 -0.100 0.000 1.014 186 I CA -0.184 61.047 61.300 -0.116 0.000 1.340 186 I CB 1.332 39.233 38.000 -0.166 0.000 1.422 186 I HN 0.082 nan 8.210 nan 0.000 0.528 187 T N 0.049 114.550 114.554 -0.089 0.000 2.905 187 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 187 T C 0.725 175.369 174.700 -0.093 0.000 1.031 187 T CA -0.721 61.336 62.100 -0.071 0.000 1.002 187 T CB 1.591 70.438 68.868 -0.034 0.000 1.200 187 T HN 0.430 nan 8.240 nan 0.000 0.560 188 S N 0.075 115.744 115.700 -0.052 0.000 2.406 188 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 188 S C 1.767 176.412 174.600 0.075 0.000 1.020 188 S CA 1.035 59.234 58.200 -0.002 0.000 0.965 188 S CB -0.467 62.774 63.200 0.068 0.000 0.798 188 S HN 0.762 nan 8.310 nan 0.000 0.488 189 E N 1.866 122.053 120.200 -0.021 0.000 2.001 189 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 189 E C 2.177 178.630 176.600 -0.245 0.000 1.002 189 E CA 1.097 57.343 56.400 -0.256 0.000 0.819 189 E CB -0.525 28.999 29.700 -0.293 0.000 0.769 189 E HN 0.438 nan 8.360 nan 0.000 0.454 190 Q N 0.012 119.752 119.800 -0.101 0.000 2.224 190 Q HA -0.250 4.090 4.340 -0.000 0.000 0.213 190 Q C 2.213 178.219 176.000 0.009 0.000 0.998 190 Q CA 1.349 57.153 55.803 0.002 0.000 0.895 190 Q CB -0.337 28.389 28.738 -0.020 0.000 0.926 190 Q HN 0.290 nan 8.270 nan 0.000 0.417 191 L N -1.198 119.976 121.223 -0.082 0.000 2.007 191 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 191 L C 2.174 179.133 176.870 0.148 0.000 1.073 191 L CA 1.413 56.164 54.840 -0.150 0.000 0.744 191 L CB -0.501 41.217 42.059 -0.569 0.000 0.898 191 L HN 0.304 nan 8.230 nan 0.000 0.435 192 H N -1.142 118.053 119.070 0.208 0.000 2.251 192 H HA -0.218 4.338 4.556 0.000 0.000 0.294 192 H C 2.400 177.798 175.328 0.116 0.000 1.078 192 H CA 2.066 58.184 56.048 0.117 0.000 1.246 192 H CB -0.053 29.672 29.762 -0.061 0.000 1.358 192 H HN 0.307 nan 8.280 nan 0.000 0.488 193 H N -0.987 118.225 119.070 0.236 0.000 2.426 193 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 193 H C 2.046 177.450 175.328 0.127 0.000 1.107 193 H CA 1.347 57.480 56.048 0.141 0.000 1.298 193 H CB -0.731 29.104 29.762 0.121 0.000 1.377 193 H HN 0.370 nan 8.280 nan 0.000 0.519 194 F N 0.438 120.462 119.950 0.123 0.000 2.325 194 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 194 F C 2.098 177.866 175.800 -0.053 0.000 1.090 194 F CA 0.408 58.437 58.000 0.049 0.000 1.392 194 F CB 0.065 39.074 39.000 0.015 0.000 1.053 194 F HN -0.115 nan 8.300 nan 0.000 0.521 195 V N 0.000 119.910 119.914 -0.007 0.000 2.535 195 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 195 V C 2.036 178.021 176.094 -0.182 0.000 1.045 195 V CA 1.663 63.737 62.300 -0.376 0.000 1.058 195 V CB -0.441 31.175 31.823 -0.345 0.000 0.689 195 V HN 0.317 nan 8.190 nan 0.000 0.461 196 Q N 0.286 120.073 119.800 -0.023 0.000 2.123 196 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 196 Q C 1.161 177.159 176.000 -0.004 0.000 0.966 196 Q CA 1.101 56.913 55.803 0.014 0.000 0.845 196 Q CB -0.139 28.643 28.738 0.074 0.000 0.907 196 Q HN 0.587 nan 8.270 nan 0.000 0.439 197 N N 0.257 118.937 118.700 -0.034 0.000 2.295 197 N HA 0.088 4.828 4.740 -0.000 0.000 0.221 197 N C 0.068 175.504 175.510 -0.123 0.000 1.129 197 N CA 0.234 53.249 53.050 -0.059 0.000 0.836 197 N CB 0.543 39.002 38.487 -0.045 0.000 1.040 197 N HN 0.275 nan 8.380 nan 0.000 0.494 198 N N -0.524 118.114 118.700 -0.102 0.000 2.011 198 N HA 0.056 4.796 4.740 -0.000 0.000 0.254 198 N C -0.589 174.998 175.510 0.127 0.000 1.205 198 N CA -0.013 52.967 53.050 -0.117 0.000 0.783 198 N CB 0.308 38.543 38.487 -0.419 0.000 1.472 198 N HN -0.035 nan 8.380 nan 0.000 0.524 199 F N 3.113 122.971 119.950 -0.152 0.000 2.660 199 F HA 0.249 4.776 4.527 -0.000 0.000 0.342 199 F C 0.908 176.666 175.800 -0.069 0.000 1.195 199 F CA -0.658 57.283 58.000 -0.098 0.000 1.300 199 F CB -0.609 38.343 39.000 -0.079 0.000 1.616 199 F HN -0.202 nan 8.300 nan 0.000 0.592 200 T N -3.140 111.462 114.554 0.080 0.000 2.795 200 T HA 0.245 4.595 4.350 -0.000 0.000 0.282 200 T C 1.356 176.068 174.700 0.019 0.000 0.980 200 T CA -0.146 61.979 62.100 0.040 0.000 1.012 200 T CB 1.590 70.470 68.868 0.020 0.000 0.936 200 T HN 0.337 nan 8.240 nan 0.000 0.457 201 S N 2.791 118.504 115.700 0.022 0.000 2.428 201 S HA -0.231 4.239 4.470 -0.000 0.000 0.240 201 S C 2.205 176.812 174.600 0.011 0.000 1.036 201 S CA 1.041 59.250 58.200 0.015 0.000 1.009 201 S CB -1.001 62.210 63.200 0.018 0.000 0.803 201 S HN 1.105 nan 8.310 nan 0.000 0.486 202 A N 1.617 124.444 122.820 0.011 0.000 2.016 202 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 202 A C 2.265 179.854 177.584 0.009 0.000 1.162 202 A CA 0.830 52.874 52.037 0.012 0.000 0.662 202 A CB -0.292 18.717 19.000 0.014 0.000 0.812 202 A HN 0.617 nan 8.150 nan 0.000 0.450 203 R N -1.438 119.060 120.500 -0.002 0.000 2.362 203 R HA 0.372 4.712 4.340 -0.000 0.000 0.227 203 R C -0.199 176.085 176.300 -0.027 0.000 0.905 203 R CA -0.015 56.076 56.100 -0.015 0.000 1.067 203 R CB 0.215 30.490 30.300 -0.042 0.000 1.078 203 R HN 0.413 nan 8.270 nan 0.000 0.516 204 M N 0.457 120.046 119.600 -0.018 0.000 2.336 204 M HA 0.476 4.956 4.480 -0.000 0.000 0.342 204 M C -0.877 175.436 176.300 0.022 0.000 1.128 204 M CA -0.661 54.631 55.300 -0.013 0.000 1.016 204 M CB 2.262 34.843 32.600 -0.031 0.000 1.665 204 M HN -0.040 nan 8.290 nan 0.000 0.445 205 A N 3.327 126.182 122.820 0.058 0.000 2.335 205 A HA 0.672 4.992 4.320 -0.000 0.000 0.304 205 A C -1.341 176.314 177.584 0.117 0.000 1.118 205 A CA -0.619 51.451 52.037 0.056 0.000 0.757 205 A CB 0.976 19.976 19.000 0.000 0.000 1.188 205 A HN 0.771 nan 8.150 nan 0.000 0.460 206 L N 5.191 126.462 121.223 0.079 0.000 2.407 206 L HA 0.461 4.801 4.340 -0.000 0.000 0.261 206 L C 0.003 176.926 176.870 0.087 0.000 1.108 206 L CA 0.015 54.915 54.840 0.099 0.000 0.995 206 L CB -0.163 41.924 42.059 0.047 0.000 1.349 206 L HN 0.487 nan 8.230 nan 0.000 0.423 207 V N 2.533 122.529 119.914 0.137 0.000 3.898 207 V HA 0.793 4.913 4.120 -0.000 0.000 0.270 207 V C 0.998 177.151 176.094 0.098 0.000 0.952 207 V CA 0.073 62.420 62.300 0.078 0.000 0.958 207 V CB 0.155 31.986 31.823 0.013 0.000 1.230 207 V HN 0.914 nan 8.190 nan 0.000 0.425 208 G N -0.784 108.064 108.800 0.081 0.000 2.351 208 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 208 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 208 G C -1.680 173.237 174.900 0.028 0.000 1.685 208 G CA -0.766 44.370 45.100 0.059 0.000 0.936 208 G HN 0.522 nan 8.290 nan 0.000 0.714 209 I N 0.434 121.016 120.570 0.019 0.000 2.828 209 I HA 0.636 4.806 4.170 -0.000 0.000 0.302 209 I C 1.195 177.295 176.117 -0.028 0.000 1.101 209 I CA -0.045 61.251 61.300 -0.007 0.000 1.031 209 I CB 2.268 40.273 38.000 0.007 0.000 1.231 209 I HN 1.725 nan 8.210 nan 0.000 0.427 210 G N 3.439 112.200 108.800 -0.065 0.000 2.160 210 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.251 210 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.251 210 G C -0.214 174.617 174.900 -0.115 0.000 1.008 210 G CA 0.340 45.383 45.100 -0.096 0.000 0.724 210 G HN 0.873 nan 8.290 nan 0.000 0.514 211 V N -4.351 115.498 119.914 -0.108 0.000 2.876 211 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 211 V C -0.063 175.974 176.094 -0.094 0.000 1.085 211 V CA -2.104 60.141 62.300 -0.092 0.000 0.945 211 V CB 2.176 33.968 31.823 -0.051 0.000 1.017 211 V HN 0.106 nan 8.190 nan 0.000 0.428 212 K N 1.421 121.773 120.400 -0.081 0.000 2.276 212 K HA 0.275 4.595 4.320 -0.000 0.000 0.285 212 K C 0.902 177.507 176.600 0.008 0.000 1.062 212 K CA 0.029 56.289 56.287 -0.044 0.000 0.918 212 K CB 0.623 33.098 32.500 -0.041 0.000 1.055 212 K HN 1.029 nan 8.250 nan 0.000 0.477 213 H N 1.957 120.996 119.070 -0.053 0.000 2.400 213 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 213 H C 1.528 176.844 175.328 -0.019 0.000 1.118 213 H CA 2.845 58.872 56.048 -0.035 0.000 1.256 213 H CB 0.403 30.145 29.762 -0.033 0.000 1.365 213 H HN 0.697 nan 8.280 nan 0.000 0.502 214 S N -0.668 115.046 115.700 0.023 0.000 2.419 214 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 214 S C 1.528 176.098 174.600 -0.051 0.000 1.019 214 S CA 1.363 59.556 58.200 -0.012 0.000 0.982 214 S CB 0.089 63.301 63.200 0.020 0.000 0.789 214 S HN 0.504 nan 8.310 nan 0.000 0.490 215 D N 1.553 121.918 120.400 -0.058 0.000 2.232 215 D HA 0.083 4.723 4.640 -0.000 0.000 0.220 215 D C 1.971 178.224 176.300 -0.079 0.000 0.982 215 D CA 0.567 54.537 54.000 -0.050 0.000 0.892 215 D CB -0.774 40.002 40.800 -0.039 0.000 1.040 215 D HN 0.319 nan 8.370 nan 0.000 0.463 216 L N 1.707 122.863 121.223 -0.113 0.000 2.137 216 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 216 L C 2.042 178.817 176.870 -0.159 0.000 1.085 216 L CA 1.811 56.576 54.840 -0.125 0.000 0.760 216 L CB -0.421 41.558 42.059 -0.133 0.000 0.893 216 L HN -0.061 nan 8.230 nan 0.000 0.434 217 K N -0.970 119.281 120.400 -0.248 0.000 1.991 217 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 217 K C 2.179 178.735 176.600 -0.073 0.000 1.045 217 K CA 1.414 57.575 56.287 -0.211 0.000 0.937 217 K CB -0.336 31.998 32.500 -0.276 0.000 0.720 217 K HN 0.546 nan 8.250 nan 0.000 0.438 218 Q N 0.625 120.397 119.800 -0.047 0.000 2.156 218 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 218 Q C 1.804 177.852 176.000 0.080 0.000 0.995 218 Q CA 2.488 58.300 55.803 0.014 0.000 0.877 218 Q CB -0.131 28.619 28.738 0.020 0.000 0.920 218 Q HN 0.254 nan 8.270 nan 0.000 0.416 219 V N 0.897 120.858 119.914 0.079 0.000 2.244 219 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 219 V C 2.484 178.689 176.094 0.184 0.000 1.042 219 V CA 1.719 64.119 62.300 0.167 0.000 1.006 219 V CB -1.377 30.431 31.823 -0.025 0.000 0.641 219 V HN 0.578 nan 8.190 nan 0.000 0.446 220 A N 0.900 123.759 122.820 0.064 0.000 2.009 220 A HA -0.318 4.002 4.320 -0.000 0.000 0.222 220 A C 2.169 179.796 177.584 0.071 0.000 1.175 220 A CA 2.438 54.507 52.037 0.054 0.000 0.651 220 A CB -0.518 18.487 19.000 0.008 0.000 0.815 220 A HN 0.840 nan 8.150 nan 0.000 0.459 221 E N -1.218 119.019 120.200 0.062 0.000 2.190 221 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 221 E C 1.895 178.509 176.600 0.022 0.000 0.978 221 E CA 0.789 57.210 56.400 0.036 0.000 0.839 221 E CB -0.324 29.384 29.700 0.014 0.000 0.787 221 E HN 0.748 nan 8.360 nan 0.000 0.473 222 Q N -0.318 119.505 119.800 0.038 0.000 2.212 222 Q HA 0.045 4.385 4.340 -0.000 0.000 0.199 222 Q C 1.124 176.973 176.000 -0.252 0.000 0.950 222 Q CA 1.111 56.837 55.803 -0.128 0.000 0.863 222 Q CB 0.119 28.732 28.738 -0.209 0.000 0.944 222 Q HN 0.287 nan 8.270 nan 0.000 0.465 223 F N -0.448 119.487 119.950 -0.024 0.000 2.653 223 F HA 0.196 4.723 4.527 0.000 0.000 0.288 223 F C 0.537 176.324 175.800 -0.021 0.000 1.121 223 F CA -0.176 57.809 58.000 -0.025 0.000 1.384 223 F CB 0.481 39.463 39.000 -0.031 0.000 1.115 223 F HN -0.133 nan 8.300 nan 0.000 0.599 224 L N 1.893 123.217 121.223 0.167 0.000 2.385 224 L HA 0.118 4.458 4.340 -0.000 0.000 0.281 224 L C 0.245 177.145 176.870 0.050 0.000 1.106 224 L CA -0.051 54.842 54.840 0.089 0.000 0.856 224 L CB 0.434 42.533 42.059 0.066 0.000 1.186 224 L HN 0.146 nan 8.230 nan 0.000 0.453 225 N N 2.700 121.423 118.700 0.039 0.000 2.349 225 N HA 0.072 4.812 4.740 -0.000 0.000 0.202 225 N C 0.196 175.717 175.510 0.019 0.000 1.041 225 N CA -0.318 52.744 53.050 0.020 0.000 0.970 225 N CB -0.103 38.392 38.487 0.012 0.000 1.173 225 N HN 0.429 nan 8.380 nan 0.000 0.493 226 I N 2.314 122.897 120.570 0.021 0.000 2.969 226 I HA -0.292 3.878 4.170 -0.000 0.000 0.226 226 I C 0.656 176.786 176.117 0.021 0.000 0.934 226 I CA 0.350 61.665 61.300 0.024 0.000 2.519 226 I CB 0.309 38.335 38.000 0.043 0.000 0.774 226 I HN 0.204 nan 8.210 nan 0.000 0.366 227 R N 4.754 125.264 120.500 0.017 0.000 2.893 227 R HA 0.296 4.636 4.340 -0.000 0.000 0.279 227 R C 0.409 176.719 176.300 0.017 0.000 1.076 227 R CA 0.585 56.692 56.100 0.013 0.000 1.203 227 R CB 0.190 30.495 30.300 0.009 0.000 1.137 227 R HN 0.885 nan 8.270 nan 0.000 0.541 228 S N -1.339 114.368 115.700 0.013 0.000 2.786 228 S HA 0.750 5.220 4.470 -0.000 0.000 0.302 228 S C -0.121 174.486 174.600 0.013 0.000 1.080 228 S CA -0.052 58.157 58.200 0.014 0.000 0.925 228 S CB 0.955 64.163 63.200 0.013 0.000 1.325 228 S HN 0.976 nan 8.310 nan 0.000 0.576 229 G N -0.332 108.477 108.800 0.014 0.000 3.285 229 G HA2 0.304 4.264 3.960 -0.000 0.000 0.685 229 G HA3 0.304 4.264 3.960 -0.000 0.000 0.685 229 G C 0.699 175.609 174.900 0.016 0.000 0.938 229 G CA -0.210 44.899 45.100 0.015 0.000 0.778 229 G HN 1.841 nan 8.290 nan 0.000 0.515 230 A N 1.782 124.616 122.820 0.023 0.000 2.225 230 A HA 0.300 4.620 4.320 -0.000 0.000 0.222 230 A C 3.281 180.880 177.584 0.025 0.000 1.170 230 A CA 2.554 54.609 52.037 0.030 0.000 0.672 230 A CB -0.796 18.236 19.000 0.053 0.000 0.802 230 A HN 3.097 nan 8.150 nan 0.000 0.481 231 G N -1.758 107.053 108.800 0.018 0.000 2.629 231 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.313 231 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.313 231 G C 0.425 175.341 174.900 0.026 0.000 1.217 231 G CA 0.804 45.911 45.100 0.012 0.000 0.994 231 G HN 1.073 nan 8.290 nan 0.000 0.549 232 T N 1.305 115.877 114.554 0.029 0.000 2.907 232 T HA 0.558 4.908 4.350 -0.000 0.000 0.298 232 T C 0.209 174.983 174.700 0.125 0.000 1.017 232 T CA 0.598 62.736 62.100 0.062 0.000 1.118 232 T CB 1.366 70.273 68.868 0.064 0.000 0.948 232 T HN 0.676 nan 8.240 nan 0.000 0.531 233 S N 1.597 117.361 115.700 0.107 0.000 2.503 233 S HA 0.473 4.943 4.470 -0.000 0.000 0.301 233 S C 0.148 174.767 174.600 0.030 0.000 1.087 233 S CA -0.723 57.545 58.200 0.114 0.000 1.042 233 S CB 1.671 64.911 63.200 0.066 0.000 1.043 233 S HN 0.743 nan 8.310 nan 0.000 0.489 234 S N 2.208 117.846 115.700 -0.104 0.000 2.549 234 S HA 0.340 4.810 4.470 -0.000 0.000 0.286 234 S C 0.306 174.817 174.600 -0.148 0.000 1.314 234 S CA -0.705 57.301 58.200 -0.323 0.000 1.062 234 S CB 0.076 62.873 63.200 -0.672 0.000 0.865 234 S HN 0.836 nan 8.310 nan 0.000 0.498 235 A N 6.361 129.112 122.820 -0.115 0.000 2.475 235 A HA 0.262 4.582 4.320 -0.000 0.000 0.293 235 A C 0.459 178.016 177.584 -0.044 0.000 1.252 235 A CA -0.439 51.566 52.037 -0.053 0.000 0.920 235 A CB -0.350 18.631 19.000 -0.031 0.000 1.125 235 A HN 0.896 nan 8.150 nan 0.000 0.528 236 K N 1.706 122.094 120.400 -0.020 0.000 2.502 236 K HA -0.042 4.278 4.320 -0.000 0.000 0.268 236 K C 0.546 177.171 176.600 0.041 0.000 1.025 236 K CA 0.799 57.092 56.287 0.010 0.000 1.139 236 K CB -0.034 32.483 32.500 0.028 0.000 0.810 236 K HN 0.753 nan 8.250 nan 0.000 0.483 237 A N 4.343 127.209 122.820 0.076 0.000 2.475 237 A HA 0.079 4.399 4.320 -0.000 0.000 0.293 237 A C 0.259 177.979 177.584 0.227 0.000 1.252 237 A CA -0.159 51.984 52.037 0.177 0.000 0.920 237 A CB -0.182 18.968 19.000 0.251 0.000 1.125 237 A HN 0.635 nan 8.150 nan 0.000 0.528 238 T N 2.089 116.748 114.554 0.174 0.000 2.898 238 T HA 0.262 4.612 4.350 -0.000 0.000 0.301 238 T C -0.173 174.618 174.700 0.152 0.000 1.049 238 T CA 0.574 62.761 62.100 0.145 0.000 1.095 238 T CB 0.293 69.220 68.868 0.097 0.000 0.976 238 T HN 0.506 nan 8.240 nan 0.000 0.539 239 Y N 0.673 120.971 120.300 -0.004 0.000 2.361 239 Y HA 0.408 4.958 4.550 -0.000 0.000 0.332 239 Y C -0.080 175.849 175.900 0.049 0.000 1.101 239 Y CA -0.753 57.277 58.100 -0.116 0.000 1.137 239 Y CB 0.960 39.330 38.460 -0.149 0.000 1.207 239 Y HN 0.818 nan 8.280 nan 0.000 0.463 240 W N 3.713 124.707 121.300 -0.509 0.000 3.330 240 W HA 0.350 5.010 4.660 0.000 0.000 0.243 240 W C 0.723 177.198 176.519 -0.073 0.000 0.954 240 W CA 1.124 58.355 57.345 -0.190 0.000 2.074 240 W CB -0.119 29.229 29.460 -0.187 0.000 1.096 240 W HN 0.849 nan 8.180 nan 0.000 0.643 241 G N 1.676 110.178 108.800 -0.497 0.000 2.638 241 G HA2 0.134 4.094 3.960 -0.000 0.000 0.269 241 G HA3 0.134 4.094 3.960 -0.000 0.000 0.269 241 G C 0.144 174.534 174.900 -0.849 0.000 1.141 241 G CA 0.043 44.946 45.100 -0.329 0.000 1.081 241 G HN 0.683 nan 8.290 nan 0.000 0.527 242 G N -0.980 107.120 108.800 -1.168 0.000 2.532 242 G HA2 0.711 4.671 3.960 -0.000 0.000 0.291 242 G HA3 0.711 4.671 3.960 -0.000 0.000 0.291 242 G C -0.263 174.242 174.900 -0.659 0.000 1.349 242 G CA -0.092 44.096 45.100 -1.519 0.000 1.038 242 G HN 0.539 nan 8.290 nan 0.000 0.518 243 E N -0.491 119.425 120.200 -0.473 0.000 2.432 243 E HA 0.295 4.645 4.350 -0.000 0.000 0.272 243 E C -1.168 175.375 176.600 -0.095 0.000 0.937 243 E CA -0.311 55.964 56.400 -0.210 0.000 0.812 243 E CB 1.177 30.801 29.700 -0.127 0.000 1.377 243 E HN 0.313 nan 8.360 nan 0.000 0.399 244 I N 4.221 124.749 120.570 -0.069 0.000 2.354 244 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 244 I C -0.138 175.955 176.117 -0.040 0.000 1.007 244 I CA -0.565 60.730 61.300 -0.008 0.000 1.167 244 I CB 1.177 39.199 38.000 0.036 0.000 1.320 244 I HN 0.214 nan 8.210 nan 0.000 0.458 245 R N 4.845 125.323 120.500 -0.037 0.000 2.445 245 R HA 0.395 4.735 4.340 -0.000 0.000 0.308 245 R C -0.436 175.844 176.300 -0.034 0.000 0.961 245 R CA -0.640 55.415 56.100 -0.074 0.000 0.862 245 R CB 2.051 32.270 30.300 -0.134 0.000 1.144 245 R HN 0.497 nan 8.270 nan 0.000 0.447 246 E N 2.891 123.069 120.200 -0.037 0.000 2.376 246 E HA 0.033 4.383 4.350 -0.000 0.000 0.236 246 E C -1.039 175.556 176.600 -0.009 0.000 0.962 246 E CA -0.708 55.688 56.400 -0.007 0.000 0.768 246 E CB 0.966 30.670 29.700 0.007 0.000 1.236 246 E HN 0.285 nan 8.360 nan 0.000 0.431 247 Q N 3.051 122.849 119.800 -0.005 0.000 2.271 247 Q HA -0.016 4.324 4.340 -0.000 0.000 0.273 247 Q C -0.280 175.734 176.000 0.023 0.000 1.051 247 Q CA 0.872 56.675 55.803 0.001 0.000 0.901 247 Q CB 0.091 28.832 28.738 0.005 0.000 1.174 247 Q HN 0.692 nan 8.270 nan 0.000 0.385 248 N N 2.672 121.393 118.700 0.035 0.000 2.286 248 N HA 0.214 4.954 4.740 -0.000 0.000 0.245 248 N C 0.773 176.330 175.510 0.077 0.000 1.363 248 N CA -0.036 53.049 53.050 0.057 0.000 0.822 248 N CB 0.515 39.044 38.487 0.071 0.000 1.345 248 N HN 0.691 nan 8.380 nan 0.000 0.494 249 G N 1.882 110.721 108.800 0.065 0.000 3.548 249 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.224 249 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.224 249 G C 0.090 175.062 174.900 0.120 0.000 1.351 249 G CA 0.660 45.802 45.100 0.070 0.000 0.905 249 G HN 0.719 nan 8.290 nan 0.000 0.561 250 H N 2.604 121.687 119.070 0.023 0.000 3.167 250 H HA 0.048 4.604 4.556 -0.000 0.000 0.263 250 H C 2.151 177.499 175.328 0.033 0.000 0.830 250 H CA 1.354 57.422 56.048 0.033 0.000 1.436 250 H CB 0.185 29.975 29.762 0.046 0.000 1.325 250 H HN 0.817 nan 8.280 nan 0.000 0.520 251 S N 4.440 120.339 115.700 0.331 0.000 2.420 251 S HA -0.101 4.369 4.470 -0.000 0.000 0.237 251 S C 1.163 175.876 174.600 0.189 0.000 1.023 251 S CA 0.675 58.996 58.200 0.201 0.000 0.991 251 S CB 0.135 63.405 63.200 0.117 0.000 0.792 251 S HN 0.470 nan 8.310 nan 0.000 0.488 252 L N 2.505 123.902 121.223 0.289 0.000 2.265 252 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 252 L C -0.771 176.053 176.870 -0.078 0.000 1.033 252 L CA -0.781 54.093 54.840 0.057 0.000 0.814 252 L CB 1.699 43.813 42.059 0.092 0.000 1.203 252 L HN 0.012 nan 8.230 nan 0.000 0.423 253 V N 3.683 123.552 119.914 -0.076 0.000 2.389 253 V HA 0.152 4.272 4.120 -0.000 0.000 0.264 253 V C 0.321 176.333 176.094 -0.137 0.000 1.049 253 V CA -0.374 61.875 62.300 -0.085 0.000 0.932 253 V CB 0.226 32.003 31.823 -0.077 0.000 1.011 253 V HN 0.555 nan 8.190 nan 0.000 0.475 254 H N 3.590 122.562 119.070 -0.164 0.000 2.502 254 H HA 0.727 5.283 4.556 0.000 0.000 0.327 254 H C 0.034 175.150 175.328 -0.353 0.000 1.099 254 H CA -0.059 55.870 56.048 -0.199 0.000 1.323 254 H CB 2.025 31.712 29.762 -0.124 0.000 1.450 254 H HN 0.746 nan 8.280 nan 0.000 0.502 255 A N 1.885 124.432 122.820 -0.455 0.000 2.549 255 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 255 A C -1.340 175.864 177.584 -0.633 0.000 1.061 255 A CA -0.385 51.398 52.037 -0.422 0.000 0.690 255 A CB 1.680 20.568 19.000 -0.187 0.000 1.287 255 A HN 0.722 nan 8.150 nan 0.000 0.402 256 A N 1.230 123.752 122.820 -0.497 0.000 2.414 256 A HA 0.641 4.961 4.320 -0.000 0.000 0.286 256 A C -1.262 176.088 177.584 -0.390 0.000 1.073 256 A CA -0.349 51.399 52.037 -0.483 0.000 0.727 256 A CB 1.101 19.777 19.000 -0.540 0.000 1.215 256 A HN 1.348 nan 8.150 nan 0.000 0.430 257 V N 3.547 123.119 119.914 -0.570 0.000 2.417 257 V HA 0.705 4.825 4.120 -0.000 0.000 0.291 257 V C 0.070 175.963 176.094 -0.334 0.000 1.024 257 V CA -0.270 61.745 62.300 -0.476 0.000 0.861 257 V CB 1.219 32.701 31.823 -0.569 0.000 0.985 257 V HN 1.290 nan 8.190 nan 0.000 0.436 258 V N 2.095 121.931 119.914 -0.130 0.000 3.159 258 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 258 V C -0.569 175.503 176.094 -0.037 0.000 1.190 258 V CA -0.408 61.921 62.300 0.048 0.000 1.037 258 V CB 2.418 34.346 31.823 0.175 0.000 1.060 258 V HN 0.692 nan 8.190 nan 0.000 0.437 259 T N 0.578 115.141 114.554 0.015 0.000 2.896 259 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 259 T C -0.734 173.995 174.700 0.048 0.000 1.108 259 T CA -0.474 61.597 62.100 -0.049 0.000 1.004 259 T CB 1.909 70.599 68.868 -0.296 0.000 1.159 259 T HN 1.064 nan 8.240 nan 0.000 0.499 260 E N 0.639 120.831 120.200 -0.014 0.000 2.585 260 E HA 0.286 4.636 4.350 -0.000 0.000 0.252 260 E C 0.739 177.275 176.600 -0.107 0.000 0.981 260 E CA 0.174 56.565 56.400 -0.014 0.000 0.943 260 E CB 0.164 29.765 29.700 -0.166 0.000 0.923 260 E HN 0.713 nan 8.360 nan 0.000 0.486 261 G N 3.102 111.788 108.800 -0.191 0.000 3.411 261 G HA2 0.591 4.551 3.960 -0.000 0.000 0.186 261 G HA3 0.591 4.551 3.960 -0.000 0.000 0.186 261 G C -0.473 174.200 174.900 -0.378 0.000 1.766 261 G CA 0.271 45.011 45.100 -0.600 0.000 0.971 261 G HN 0.693 nan 8.290 nan 0.000 0.590 262 A N -1.504 121.095 122.820 -0.369 0.000 2.347 262 A HA 0.890 5.210 4.320 -0.000 0.000 0.301 262 A C -0.036 177.528 177.584 -0.033 0.000 1.163 262 A CA 0.201 52.196 52.037 -0.069 0.000 0.860 262 A CB 1.130 20.174 19.000 0.074 0.000 1.367 262 A HN 1.578 nan 8.150 nan 0.000 0.461 263 A N -0.826 122.009 122.820 0.026 0.000 2.282 263 A HA 0.632 4.952 4.320 -0.000 0.000 0.324 263 A C -0.320 177.292 177.584 0.046 0.000 1.119 263 A CA -0.511 51.556 52.037 0.050 0.000 0.880 263 A CB 0.367 19.410 19.000 0.072 0.000 1.294 263 A HN 1.230 nan 8.150 nan 0.000 0.493 264 V N 1.491 121.443 119.914 0.064 0.000 2.441 264 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 264 V C 1.449 177.570 176.094 0.045 0.000 0.990 264 V CA 1.988 64.322 62.300 0.057 0.000 1.116 264 V CB -0.838 31.033 31.823 0.080 0.000 0.977 264 V HN 1.852 nan 8.190 nan 0.000 0.470 265 G N 4.024 112.845 108.800 0.033 0.000 2.792 265 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.201 265 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.201 265 G C 0.574 175.489 174.900 0.024 0.000 1.322 265 G CA 0.078 45.192 45.100 0.024 0.000 0.910 265 G HN 1.065 nan 8.290 nan 0.000 0.535 266 S N 1.530 117.250 115.700 0.034 0.000 3.116 266 S HA 0.215 4.685 4.470 -0.000 0.000 0.373 266 S C 1.723 176.342 174.600 0.033 0.000 1.193 266 S CA 1.058 59.280 58.200 0.037 0.000 0.972 266 S CB 0.505 63.737 63.200 0.054 0.000 0.671 266 S HN 1.925 nan 8.310 nan 0.000 0.488 267 A N 3.646 126.477 122.820 0.018 0.000 2.235 267 A HA 0.060 4.380 4.320 -0.000 0.000 0.208 267 A C 1.873 179.457 177.584 0.001 0.000 1.172 267 A CA 1.059 53.098 52.037 0.004 0.000 0.786 267 A CB -0.332 18.663 19.000 -0.008 0.000 0.804 267 A HN 0.971 nan 8.150 nan 0.000 0.479 268 E N -0.148 120.066 120.200 0.024 0.000 2.318 268 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 268 E C 1.835 178.490 176.600 0.092 0.000 0.998 268 E CA 0.652 57.061 56.400 0.014 0.000 0.859 268 E CB -0.093 29.639 29.700 0.054 0.000 0.812 268 E HN 0.507 nan 8.360 nan 0.000 0.492 269 A N 1.298 124.216 122.820 0.164 0.000 2.014 269 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 269 A C 1.816 179.495 177.584 0.159 0.000 1.163 269 A CA 0.844 53.031 52.037 0.250 0.000 0.652 269 A CB -0.353 18.720 19.000 0.122 0.000 0.808 269 A HN 0.240 nan 8.150 nan 0.000 0.449 270 N N 0.477 119.215 118.700 0.065 0.000 2.453 270 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 270 N C 1.780 177.294 175.510 0.006 0.000 1.041 270 N CA 1.099 54.169 53.050 0.033 0.000 0.900 270 N CB -0.187 38.301 38.487 0.001 0.000 0.961 270 N HN 0.511 nan 8.380 nan 0.000 0.443 271 A N 0.553 123.340 122.820 -0.056 0.000 1.897 271 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 271 A C 1.895 179.346 177.584 -0.221 0.000 1.181 271 A CA 0.741 52.667 52.037 -0.185 0.000 0.620 271 A CB -0.706 18.090 19.000 -0.340 0.000 0.821 271 A HN 0.131 nan 8.150 nan 0.000 0.443 272 F N 0.775 120.640 119.950 -0.142 0.000 2.146 272 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 272 F C 2.792 178.617 175.800 0.041 0.000 1.096 272 F CA 1.519 59.395 58.000 -0.208 0.000 1.275 272 F CB -0.361 38.428 39.000 -0.351 0.000 1.008 272 F HN 0.112 nan 8.300 nan 0.000 0.480 273 S N -0.207 115.619 115.700 0.210 0.000 2.419 273 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 273 S C 2.094 176.750 174.600 0.092 0.000 1.019 273 S CA 1.226 59.497 58.200 0.117 0.000 0.982 273 S CB -0.435 62.823 63.200 0.096 0.000 0.789 273 S HN 0.148 nan 8.310 nan 0.000 0.490 274 V N 0.908 120.883 119.914 0.101 0.000 2.878 274 V HA 0.096 4.216 4.120 -0.000 0.000 0.250 274 V C 1.847 178.004 176.094 0.106 0.000 1.075 274 V CA 0.775 63.144 62.300 0.115 0.000 1.096 274 V CB -0.236 31.620 31.823 0.056 0.000 0.724 274 V HN 0.386 nan 8.190 nan 0.000 0.467 275 L N -0.156 121.122 121.223 0.092 0.000 2.478 275 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 275 L C 2.021 179.048 176.870 0.262 0.000 1.140 275 L CA 1.593 56.515 54.840 0.135 0.000 0.842 275 L CB -0.567 41.527 42.059 0.058 0.000 0.953 275 L HN 0.336 nan 8.230 nan 0.000 0.452 276 Q N -1.196 118.740 119.800 0.227 0.000 1.922 276 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 276 Q C 1.890 177.910 176.000 0.033 0.000 0.979 276 Q CA 1.285 57.149 55.803 0.101 0.000 0.841 276 Q CB -0.188 28.499 28.738 -0.086 0.000 0.903 276 Q HN 0.553 nan 8.270 nan 0.000 0.431 277 H N -0.422 118.719 119.070 0.118 0.000 2.539 277 H HA -0.093 4.463 4.556 -0.000 0.000 0.292 277 H C 1.983 177.356 175.328 0.075 0.000 1.069 277 H CA 1.040 57.139 56.048 0.085 0.000 1.244 277 H CB 0.023 29.827 29.762 0.069 0.000 1.365 277 H HN 0.135 nan 8.280 nan 0.000 0.575 278 V N 0.350 120.370 119.914 0.176 0.000 2.649 278 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 278 V C 2.411 178.566 176.094 0.103 0.000 1.054 278 V CA 0.910 63.283 62.300 0.121 0.000 1.073 278 V CB -0.116 31.763 31.823 0.093 0.000 0.699 278 V HN 0.231 nan 8.190 nan 0.000 0.463 279 L N -0.102 121.186 121.223 0.107 0.000 2.477 279 L HA 0.463 4.803 4.340 -0.000 0.000 0.220 279 L C 0.955 177.886 176.870 0.103 0.000 1.106 279 L CA 0.903 55.795 54.840 0.087 0.000 0.851 279 L CB 0.041 42.145 42.059 0.074 0.000 0.994 279 L HN 0.470 nan 8.230 nan 0.000 0.462 280 G N 0.197 109.070 108.800 0.122 0.000 3.326 280 G HA2 0.208 4.168 3.960 -0.000 0.000 0.681 280 G HA3 0.208 4.168 3.960 -0.000 0.000 0.681 280 G C -0.645 174.332 174.900 0.128 0.000 1.255 280 G CA -0.518 44.670 45.100 0.147 0.000 0.976 280 G HN 0.184 nan 8.290 nan 0.000 0.563 281 A N 1.814 124.725 122.820 0.152 0.000 3.105 281 A HA 0.934 5.254 4.320 -0.000 0.000 0.336 281 A C 1.163 178.822 177.584 0.126 0.000 1.042 281 A CA 0.744 52.851 52.037 0.117 0.000 0.851 281 A CB 0.165 19.220 19.000 0.092 0.000 1.068 281 A HN 2.828 nan 8.150 nan 0.000 0.477 282 G N 2.802 111.672 108.800 0.117 0.000 3.379 282 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.653 282 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.653 282 G C -1.686 173.276 174.900 0.103 0.000 0.872 282 G CA -0.451 44.710 45.100 0.102 0.000 0.754 282 G HN 0.686 nan 8.290 nan 0.000 0.467 283 P HA -0.040 nan 4.420 nan 0.000 0.270 283 P C 1.009 178.328 177.300 0.032 0.000 1.181 283 P CA 0.290 63.422 63.100 0.054 0.000 0.767 283 P CB 0.416 32.138 31.700 0.037 0.000 0.799 284 L N 0.865 122.094 121.223 0.010 0.000 2.817 284 L HA 0.305 4.645 4.340 -0.000 0.000 0.248 284 L C 0.922 177.788 176.870 -0.007 0.000 1.133 284 L CA 0.017 54.860 54.840 0.005 0.000 0.935 284 L CB -0.085 41.975 42.059 0.002 0.000 1.266 284 L HN 0.345 nan 8.230 nan 0.000 0.535 285 I N -2.075 118.484 120.570 -0.018 0.000 2.439 285 I HA 0.357 4.527 4.170 -0.000 0.000 0.283 285 I C -0.045 176.057 176.117 -0.025 0.000 1.023 285 I CA -0.822 60.464 61.300 -0.024 0.000 1.100 285 I CB 1.460 39.438 38.000 -0.035 0.000 1.238 285 I HN -0.030 nan 8.210 nan 0.000 0.445 286 K N 6.634 127.024 120.400 -0.017 0.000 2.476 286 K HA -0.047 4.273 4.320 -0.000 0.000 0.273 286 K C 0.305 176.891 176.600 -0.023 0.000 1.056 286 K CA 0.634 56.913 56.287 -0.015 0.000 1.150 286 K CB 0.226 32.719 32.500 -0.010 0.000 0.838 286 K HN 0.814 nan 8.250 nan 0.000 0.486 287 R N 0.874 121.360 120.500 -0.023 0.000 3.651 287 R HA -0.183 4.157 4.340 -0.000 0.000 0.292 287 R C 0.591 176.859 176.300 -0.053 0.000 1.161 287 R CA 0.492 56.573 56.100 -0.031 0.000 0.787 287 R CB -2.287 27.998 30.300 -0.024 0.000 1.249 287 R HN 0.882 nan 8.270 nan 0.000 0.476 288 G N -0.608 108.152 108.800 -0.068 0.000 2.588 288 G HA2 0.235 4.195 3.960 -0.000 0.000 0.278 288 G HA3 0.235 4.195 3.960 -0.000 0.000 0.278 288 G C 0.579 175.366 174.900 -0.188 0.000 1.307 288 G CA 0.299 45.335 45.100 -0.106 0.000 1.016 288 G HN 0.140 nan 8.290 nan 0.000 0.503 289 S N -1.898 113.658 115.700 -0.239 0.000 2.632 289 S HA 0.205 4.675 4.470 -0.000 0.000 0.237 289 S C 0.791 175.081 174.600 -0.516 0.000 1.037 289 S CA 0.846 58.824 58.200 -0.370 0.000 1.009 289 S CB -0.202 62.871 63.200 -0.211 0.000 0.974 289 S HN 0.993 nan 8.310 nan 0.000 0.544 290 S N 1.107 116.598 115.700 -0.348 0.000 3.272 290 S HA -0.116 4.354 4.470 -0.000 0.000 0.355 290 S C 0.896 175.390 174.600 -0.176 0.000 0.875 290 S CA 0.437 58.490 58.200 -0.245 0.000 1.357 290 S CB -1.520 61.533 63.200 -0.245 0.000 1.069 290 S HN 0.450 nan 8.310 nan 0.000 0.561 291 V N 1.615 121.468 119.914 -0.102 0.000 2.488 291 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 291 V C 2.243 178.331 176.094 -0.011 0.000 1.046 291 V CA 2.003 64.272 62.300 -0.052 0.000 1.053 291 V CB -0.648 31.150 31.823 -0.041 0.000 0.679 291 V HN 0.796 nan 8.190 nan 0.000 0.458 292 T N -0.150 114.400 114.554 -0.006 0.000 3.155 292 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 292 T C 0.943 175.673 174.700 0.049 0.000 1.160 292 T CA 0.936 63.048 62.100 0.019 0.000 1.075 292 T CB -0.213 68.665 68.868 0.016 0.000 0.921 292 T HN 0.357 nan 8.240 nan 0.000 0.533 293 S N 1.226 116.962 115.700 0.059 0.000 2.474 293 S HA 0.263 4.733 4.470 -0.000 0.000 0.320 293 S C 1.314 175.985 174.600 0.117 0.000 1.067 293 S CA -0.923 57.345 58.200 0.113 0.000 1.127 293 S CB 0.274 63.581 63.200 0.179 0.000 0.971 293 S HN 0.041 nan 8.310 nan 0.000 0.472 294 K N 3.160 123.614 120.400 0.090 0.000 1.987 294 K HA -0.126 4.194 4.320 -0.000 0.000 0.216 294 K C 1.809 178.455 176.600 0.077 0.000 1.051 294 K CA 1.125 57.453 56.287 0.068 0.000 0.942 294 K CB -0.764 31.765 32.500 0.048 0.000 0.722 294 K HN 0.577 nan 8.250 nan 0.000 0.444 295 L N 0.729 121.994 121.223 0.070 0.000 1.990 295 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 295 L C 2.397 179.329 176.870 0.104 0.000 1.072 295 L CA 1.734 56.594 54.840 0.033 0.000 0.755 295 L CB -0.985 41.079 42.059 0.007 0.000 0.889 295 L HN 0.177 nan 8.230 nan 0.000 0.432 296 Y N 0.133 120.476 120.300 0.071 0.000 2.049 296 Y HA -0.313 4.237 4.550 -0.000 0.000 0.277 296 Y C 2.749 178.740 175.900 0.151 0.000 1.143 296 Y CA 2.117 60.309 58.100 0.153 0.000 1.115 296 Y CB -0.615 37.907 38.460 0.103 0.000 0.975 296 Y HN 0.319 nan 8.280 nan 0.000 0.487 297 Q N -0.436 119.569 119.800 0.341 0.000 2.112 297 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 297 Q C 2.521 178.597 176.000 0.127 0.000 0.987 297 Q CA 1.559 57.475 55.803 0.190 0.000 0.858 297 Q CB -1.240 27.552 28.738 0.090 0.000 0.905 297 Q HN 0.657 nan 8.270 nan 0.000 0.420 298 G N 0.071 108.919 108.800 0.080 0.000 2.422 298 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 298 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 298 G C 1.609 176.474 174.900 -0.058 0.000 1.146 298 G CA 1.021 46.121 45.100 0.000 0.000 0.769 298 G HN 0.295 nan 8.290 nan 0.000 0.547 299 V N 1.436 121.299 119.914 -0.085 0.000 2.453 299 V HA -0.048 4.072 4.120 -0.000 0.000 0.247 299 V C 3.282 179.175 176.094 -0.335 0.000 1.048 299 V CA 1.733 63.841 62.300 -0.320 0.000 1.049 299 V CB -0.835 30.639 31.823 -0.581 0.000 0.672 299 V HN 0.458 nan 8.190 nan 0.000 0.457 300 A N 0.558 123.378 122.820 0.001 0.000 1.883 300 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 300 A C 2.145 179.738 177.584 0.015 0.000 1.186 300 A CA 1.947 54.073 52.037 0.147 0.000 0.624 300 A CB -0.493 18.707 19.000 0.333 0.000 0.822 300 A HN 0.583 nan 8.150 nan 0.000 0.444 301 K N -0.339 120.062 120.400 0.001 0.000 2.574 301 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 301 K C 1.442 178.005 176.600 -0.061 0.000 1.035 301 K CA 0.547 56.822 56.287 -0.021 0.000 0.982 301 K CB -0.148 32.344 32.500 -0.012 0.000 0.795 301 K HN 0.486 nan 8.250 nan 0.000 0.491 302 A N 0.342 123.094 122.820 -0.112 0.000 1.997 302 A HA 0.063 4.383 4.320 -0.000 0.000 0.198 302 A C 1.104 178.585 177.584 -0.171 0.000 1.449 302 A CA 0.318 52.272 52.037 -0.138 0.000 0.908 302 A CB 0.455 19.354 19.000 -0.169 0.000 0.984 302 A HN 0.174 nan 8.150 nan 0.000 0.487 303 T N -0.975 113.438 114.554 -0.236 0.000 2.944 303 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 303 T C 1.306 175.891 174.700 -0.192 0.000 1.010 303 T CA 0.485 62.419 62.100 -0.275 0.000 1.025 303 T CB 1.444 70.107 68.868 -0.341 0.000 1.079 303 T HN 0.408 nan 8.240 nan 0.000 0.516 304 T N 0.206 114.603 114.554 -0.261 0.000 3.046 304 T HA 0.259 4.609 4.350 -0.000 0.000 0.242 304 T C 0.782 175.458 174.700 -0.039 0.000 1.018 304 T CA -0.199 61.820 62.100 -0.134 0.000 1.131 304 T CB 0.095 68.870 68.868 -0.155 0.000 0.904 304 T HN 0.453 nan 8.240 nan 0.000 0.459 305 Q N 1.931 121.695 119.800 -0.059 0.000 2.316 305 Q HA 0.446 4.786 4.340 -0.000 0.000 0.215 305 Q C -2.431 173.692 176.000 0.206 0.000 1.020 305 Q CA -2.082 53.783 55.803 0.103 0.000 0.970 305 Q CB -0.153 28.718 28.738 0.223 0.000 1.187 305 Q HN 0.222 nan 8.270 nan 0.000 0.546 306 P HA 0.071 nan 4.420 nan 0.000 0.269 306 P C -0.825 176.636 177.300 0.269 0.000 1.217 306 P CA 0.345 63.544 63.100 0.164 0.000 0.783 306 P CB 0.306 32.054 31.700 0.081 0.000 0.898 307 F N -1.627 118.324 119.950 0.001 0.000 3.394 307 F HA 0.627 5.154 4.527 -0.000 0.000 0.329 307 F C -2.394 173.339 175.800 -0.112 0.000 1.063 307 F CA -0.984 56.982 58.000 -0.057 0.000 0.832 307 F CB 0.833 39.786 39.000 -0.079 0.000 1.530 307 F HN 0.275 nan 8.300 nan 0.000 0.459 308 D N 0.636 120.945 120.400 -0.152 0.000 2.769 308 D HA 0.703 5.343 4.640 -0.000 0.000 0.219 308 D C -1.817 174.477 176.300 -0.011 0.000 1.245 308 D CA 0.217 53.995 54.000 -0.370 0.000 0.801 308 D CB 2.264 42.923 40.800 -0.236 0.000 1.598 308 D HN 1.252 nan 8.370 nan 0.000 0.485 309 A N 1.505 124.241 122.820 -0.140 0.000 2.520 309 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 309 A C -1.014 176.559 177.584 -0.018 0.000 1.051 309 A CA -0.470 51.564 52.037 -0.004 0.000 0.690 309 A CB 1.817 20.802 19.000 -0.025 0.000 1.281 309 A HN 0.393 nan 8.150 nan 0.000 0.402 310 S N -0.541 115.212 115.700 0.087 0.000 2.720 310 S HA 0.822 5.292 4.470 -0.000 0.000 0.287 310 S C -0.410 174.262 174.600 0.120 0.000 1.168 310 S CA 0.006 58.258 58.200 0.087 0.000 0.832 310 S CB 1.782 65.018 63.200 0.060 0.000 1.166 310 S HN 1.844 nan 8.310 nan 0.000 0.493 311 A N 1.350 124.207 122.820 0.061 0.000 2.294 311 A HA 0.640 4.960 4.320 -0.000 0.000 0.316 311 A C -0.936 176.621 177.584 -0.044 0.000 1.359 311 A CA -0.226 51.790 52.037 -0.034 0.000 0.956 311 A CB -0.599 18.368 19.000 -0.056 0.000 1.155 311 A HN 0.552 nan 8.150 nan 0.000 0.544 312 F N 3.398 123.192 119.950 -0.260 0.000 2.420 312 F HA 0.524 5.051 4.527 -0.000 0.000 0.352 312 F C 0.015 175.616 175.800 -0.332 0.000 1.108 312 F CA -0.609 57.265 58.000 -0.210 0.000 1.162 312 F CB 0.799 39.740 39.000 -0.099 0.000 1.118 312 F HN 0.582 nan 8.300 nan 0.000 0.510 313 N N 4.940 123.231 118.700 -0.682 0.000 2.549 313 N HA 0.490 5.230 4.740 -0.000 0.000 0.290 313 N C -2.197 172.974 175.510 -0.564 0.000 1.122 313 N CA -0.447 52.307 53.050 -0.493 0.000 0.885 313 N CB 1.592 40.033 38.487 -0.077 0.000 1.455 313 N HN 0.262 nan 8.380 nan 0.000 0.521 314 V N 2.868 122.405 119.914 -0.629 0.000 2.448 314 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 314 V C -0.606 175.189 176.094 -0.498 0.000 1.025 314 V CA -0.964 60.975 62.300 -0.602 0.000 0.859 314 V CB 1.671 33.047 31.823 -0.745 0.000 0.988 314 V HN 0.619 nan 8.190 nan 0.000 0.431 315 N N 3.939 122.393 118.700 -0.409 0.000 2.511 315 N HA 0.473 5.213 4.740 -0.000 0.000 0.249 315 N C -1.193 174.229 175.510 -0.146 0.000 0.971 315 N CA -0.195 52.719 53.050 -0.226 0.000 0.938 315 N CB 1.476 39.910 38.487 -0.089 0.000 1.131 315 N HN 0.669 nan 8.380 nan 0.000 0.505 316 Y N -0.038 120.277 120.300 0.026 0.000 2.496 316 Y HA 0.099 4.649 4.550 0.000 0.000 0.331 316 Y C 2.040 177.967 175.900 0.044 0.000 1.140 316 Y CA -0.922 57.202 58.100 0.040 0.000 1.166 316 Y CB 1.467 39.949 38.460 0.037 0.000 1.249 316 Y HN 0.483 nan 8.280 nan 0.000 0.479 317 S N 0.467 116.307 115.700 0.233 0.000 2.404 317 S HA -0.326 4.144 4.470 -0.000 0.000 0.230 317 S C 0.866 175.538 174.600 0.119 0.000 1.046 317 S CA 2.227 60.510 58.200 0.138 0.000 1.135 317 S CB -0.768 62.495 63.200 0.105 0.000 1.056 317 S HN 0.868 nan 8.310 nan 0.000 0.426 318 D N -0.031 120.438 120.400 0.115 0.000 2.491 318 D HA 0.584 5.224 4.640 -0.000 0.000 0.228 318 D C 0.194 176.583 176.300 0.148 0.000 1.183 318 D CA -0.031 54.032 54.000 0.106 0.000 0.827 318 D CB 0.454 41.298 40.800 0.073 0.000 0.989 318 D HN 0.347 nan 8.370 nan 0.000 0.494 319 S N -2.199 113.615 115.700 0.190 0.000 2.636 319 S HA 0.679 5.149 4.470 -0.000 0.000 0.266 319 S C -1.379 173.349 174.600 0.214 0.000 1.116 319 S CA -0.440 57.894 58.200 0.224 0.000 0.893 319 S CB 0.673 64.089 63.200 0.359 0.000 1.171 319 S HN 0.675 nan 8.310 nan 0.000 0.482 320 G N 0.167 109.077 108.800 0.183 0.000 2.523 320 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 320 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 320 G C -2.361 172.548 174.900 0.015 0.000 1.450 320 G CA -0.553 44.561 45.100 0.022 0.000 0.790 320 G HN 0.717 nan 8.290 nan 0.000 0.496 321 L N -0.350 120.803 121.223 -0.117 0.000 2.333 321 L HA 0.891 5.231 4.340 -0.000 0.000 0.263 321 L C -1.316 175.509 176.870 -0.076 0.000 1.014 321 L CA -0.993 53.819 54.840 -0.046 0.000 0.820 321 L CB 2.589 44.649 42.059 0.002 0.000 1.352 321 L HN 0.625 nan 8.230 nan 0.000 0.421 322 F N 0.418 120.307 119.950 -0.102 0.000 2.690 322 F HA 0.674 5.201 4.527 -0.000 0.000 0.311 322 F C -0.266 175.694 175.800 0.266 0.000 1.111 322 F CA 0.251 58.225 58.000 -0.043 0.000 1.003 322 F CB 1.926 40.785 39.000 -0.235 0.000 1.283 322 F HN 0.557 nan 8.300 nan 0.000 0.442 323 G N 2.863 111.487 108.800 -0.293 0.000 2.367 323 G HA2 0.363 4.323 3.960 -0.000 0.000 0.272 323 G HA3 0.363 4.323 3.960 -0.000 0.000 0.272 323 G C -1.928 172.886 174.900 -0.144 0.000 1.271 323 G CA -0.151 44.946 45.100 -0.006 0.000 0.893 323 G HN 1.062 nan 8.290 nan 0.000 0.485 324 F N -1.284 118.678 119.950 0.021 0.000 2.631 324 F HA 0.931 5.458 4.527 0.000 0.000 0.350 324 F C -0.729 175.114 175.800 0.071 0.000 1.080 324 F CA -2.206 55.801 58.000 0.011 0.000 1.026 324 F CB 1.560 40.539 39.000 -0.036 0.000 1.347 324 F HN 0.668 nan 8.300 nan 0.000 0.501 325 Y N 0.465 120.941 120.300 0.293 0.000 2.401 325 Y HA 0.515 5.065 4.550 -0.000 0.000 0.330 325 Y C -1.083 174.897 175.900 0.133 0.000 1.071 325 Y CA -0.670 57.496 58.100 0.111 0.000 1.049 325 Y CB 1.823 40.252 38.460 -0.051 0.000 1.239 325 Y HN 1.003 nan 8.280 nan 0.000 0.437 326 T N 4.590 119.272 114.554 0.213 0.000 2.863 326 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 326 T C -0.981 173.745 174.700 0.043 0.000 1.009 326 T CA -0.693 61.496 62.100 0.149 0.000 0.989 326 T CB 1.469 70.357 68.868 0.033 0.000 1.004 326 T HN 0.517 nan 8.240 nan 0.000 0.455 327 I N 3.425 124.010 120.570 0.025 0.000 2.411 327 I HA 0.501 4.671 4.170 -0.000 0.000 0.284 327 I C 0.074 176.163 176.117 -0.048 0.000 1.012 327 I CA -0.570 60.620 61.300 -0.184 0.000 1.119 327 I CB 1.515 39.386 38.000 -0.216 0.000 1.261 327 I HN 0.988 nan 8.210 nan 0.000 0.448 328 S N 4.308 119.969 115.700 -0.065 0.000 2.685 328 S HA 0.514 4.984 4.470 -0.000 0.000 0.282 328 S C -0.900 173.711 174.600 0.018 0.000 1.159 328 S CA -1.103 57.118 58.200 0.035 0.000 0.833 328 S CB 1.775 64.992 63.200 0.028 0.000 1.151 328 S HN 0.520 nan 8.310 nan 0.000 0.485 329 Q N 0.121 119.962 119.800 0.067 0.000 2.373 329 Q HA 0.400 4.740 4.340 -0.000 0.000 0.255 329 Q C 1.499 177.481 176.000 -0.029 0.000 0.980 329 Q CA 0.089 55.909 55.803 0.029 0.000 0.882 329 Q CB 0.760 29.526 28.738 0.046 0.000 1.249 329 Q HN 0.896 nan 8.270 nan 0.000 0.438 330 A N 2.089 124.885 122.820 -0.040 0.000 1.986 330 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 330 A C 1.942 179.469 177.584 -0.094 0.000 1.171 330 A CA 2.219 54.224 52.037 -0.053 0.000 0.640 330 A CB -0.617 18.364 19.000 -0.031 0.000 0.811 330 A HN 0.838 nan 8.150 nan 0.000 0.451 331 A N -1.843 120.867 122.820 -0.184 0.000 1.935 331 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 331 A C 1.659 179.109 177.584 -0.224 0.000 1.178 331 A CA 0.986 52.872 52.037 -0.251 0.000 0.640 331 A CB -0.507 18.258 19.000 -0.390 0.000 0.825 331 A HN 0.591 nan 8.150 nan 0.000 0.447 332 H N -0.256 118.801 119.070 -0.023 0.000 2.567 332 H HA 0.447 5.003 4.556 0.000 0.000 0.294 332 H C 1.798 177.087 175.328 -0.066 0.000 1.050 332 H CA 0.347 56.368 56.048 -0.044 0.000 1.168 332 H CB -0.356 29.381 29.762 -0.042 0.000 1.422 332 H HN 0.518 nan 8.280 nan 0.000 0.562 333 A N 0.524 123.350 122.820 0.009 0.000 1.968 333 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 333 A C 2.629 180.194 177.584 -0.031 0.000 1.169 333 A CA 1.132 53.153 52.037 -0.026 0.000 0.638 333 A CB -0.700 18.271 19.000 -0.048 0.000 0.812 333 A HN 0.451 nan 8.150 nan 0.000 0.446 334 G N 0.933 109.724 108.800 -0.016 0.000 2.575 334 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 334 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 334 G C 1.406 176.290 174.900 -0.027 0.000 1.262 334 G CA 1.189 46.281 45.100 -0.013 0.000 0.807 334 G HN 0.749 nan 8.290 nan 0.000 0.567 335 E N 0.162 120.349 120.200 -0.022 0.000 2.147 335 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 335 E C 2.418 178.945 176.600 -0.122 0.000 1.005 335 E CA 1.621 57.986 56.400 -0.058 0.000 0.810 335 E CB -0.570 29.100 29.700 -0.051 0.000 0.736 335 E HN 0.282 nan 8.360 nan 0.000 0.460 336 V N 1.477 121.305 119.914 -0.142 0.000 2.358 336 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 336 V C 2.406 178.364 176.094 -0.227 0.000 1.047 336 V CA 1.627 63.781 62.300 -0.244 0.000 1.035 336 V CB -0.371 31.306 31.823 -0.244 0.000 0.658 336 V HN 0.302 nan 8.190 nan 0.000 0.452 337 I N -0.822 119.666 120.570 -0.138 0.000 2.286 337 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 337 I C 2.753 178.803 176.117 -0.113 0.000 1.104 337 I CA 1.325 62.562 61.300 -0.105 0.000 1.397 337 I CB -0.420 37.587 38.000 0.012 0.000 1.072 337 I HN 0.163 nan 8.210 nan 0.000 0.417 338 R N 0.867 121.326 120.500 -0.069 0.000 2.073 338 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 338 R C 2.457 178.699 176.300 -0.096 0.000 1.134 338 R CA 1.557 57.631 56.100 -0.044 0.000 0.952 338 R CB -0.429 29.858 30.300 -0.022 0.000 0.850 338 R HN 0.341 nan 8.270 nan 0.000 0.433 339 A N 0.856 123.594 122.820 -0.136 0.000 2.024 339 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 339 A C 2.212 179.666 177.584 -0.218 0.000 1.164 339 A CA 1.685 53.629 52.037 -0.155 0.000 0.643 339 A CB -0.454 18.440 19.000 -0.177 0.000 0.806 339 A HN 0.439 nan 8.150 nan 0.000 0.451 340 A N -1.577 121.040 122.820 -0.339 0.000 2.066 340 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 340 A C 2.096 179.361 177.584 -0.531 0.000 1.157 340 A CA 1.487 53.183 52.037 -0.569 0.000 0.670 340 A CB -0.331 18.073 19.000 -0.994 0.000 0.804 340 A HN 0.433 nan 8.150 nan 0.000 0.453 341 M N 0.082 119.528 119.600 -0.257 0.000 2.155 341 M HA -0.030 4.450 4.480 -0.000 0.000 0.258 341 M C 1.632 177.936 176.300 0.008 0.000 1.092 341 M CA 1.046 56.348 55.300 0.005 0.000 1.153 341 M CB -1.415 31.267 32.600 0.137 0.000 1.316 341 M HN 0.408 nan 8.290 nan 0.000 0.431 342 N N 0.638 119.333 118.700 -0.009 0.000 2.184 342 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 342 N C 1.592 177.093 175.510 -0.015 0.000 1.011 342 N CA 1.346 54.396 53.050 -0.001 0.000 0.867 342 N CB -0.532 37.946 38.487 -0.015 0.000 0.993 342 N HN 0.395 nan 8.380 nan 0.000 0.433 343 Q N 0.436 120.204 119.800 -0.052 0.000 2.436 343 Q HA 0.083 4.423 4.340 -0.000 0.000 0.209 343 Q C 1.616 177.594 176.000 -0.038 0.000 0.965 343 Q CA 0.568 56.340 55.803 -0.051 0.000 0.910 343 Q CB -0.026 28.662 28.738 -0.083 0.000 0.980 343 Q HN 0.297 nan 8.270 nan 0.000 0.491 344 L N -0.896 120.304 121.223 -0.037 0.000 2.408 344 L HA 0.183 4.523 4.340 -0.000 0.000 0.215 344 L C 1.598 178.479 176.870 0.017 0.000 1.081 344 L CA 0.950 55.767 54.840 -0.038 0.000 0.840 344 L CB 0.042 42.032 42.059 -0.114 0.000 1.002 344 L HN -0.024 nan 8.230 nan 0.000 0.468 345 K N -0.505 119.925 120.400 0.051 0.000 2.044 345 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 345 K C 1.968 178.594 176.600 0.042 0.000 1.049 345 K CA 1.093 57.424 56.287 0.073 0.000 0.945 345 K CB -0.269 32.279 32.500 0.080 0.000 0.724 345 K HN 0.308 nan 8.250 nan 0.000 0.440 346 A N 1.378 124.213 122.820 0.025 0.000 2.139 346 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 346 A C 2.101 179.694 177.584 0.014 0.000 1.159 346 A CA 1.865 53.911 52.037 0.016 0.000 0.662 346 A CB -0.428 18.576 19.000 0.007 0.000 0.796 346 A HN 0.352 nan 8.150 nan 0.000 0.463 347 A N -1.433 121.396 122.820 0.016 0.000 2.267 347 A HA 0.569 4.889 4.320 -0.000 0.000 0.213 347 A C 1.981 179.574 177.584 0.015 0.000 1.192 347 A CA 1.001 53.046 52.037 0.014 0.000 0.851 347 A CB -0.285 18.725 19.000 0.016 0.000 0.881 347 A HN 0.873 nan 8.150 nan 0.000 0.494 348 A N -0.784 122.051 122.820 0.026 0.000 2.195 348 A HA 0.180 4.500 4.320 -0.000 0.000 0.210 348 A C 1.041 178.637 177.584 0.020 0.000 1.165 348 A CA 0.189 52.244 52.037 0.030 0.000 0.806 348 A CB -0.021 19.019 19.000 0.066 0.000 0.847 348 A HN 0.493 nan 8.150 nan 0.000 0.482 349 Q N -0.594 119.217 119.800 0.018 0.000 2.815 349 Q HA 0.414 4.754 4.340 -0.000 0.000 0.329 349 Q C 0.709 176.713 176.000 0.006 0.000 1.037 349 Q CA -0.059 55.752 55.803 0.012 0.000 1.002 349 Q CB 0.476 29.224 28.738 0.016 0.000 1.274 349 Q HN 0.619 nan 8.270 nan 0.000 0.452 350 G N 0.717 109.517 108.800 0.001 0.000 2.205 350 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.269 350 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.269 350 G C 0.739 175.639 174.900 -0.000 0.000 0.977 350 G CA 0.239 45.338 45.100 -0.002 0.000 0.652 350 G HN 0.662 nan 8.290 nan 0.000 0.539 351 G N -0.617 108.185 108.800 0.003 0.000 3.262 351 G HA2 0.393 4.353 3.960 -0.000 0.000 0.222 351 G HA3 0.393 4.353 3.960 -0.000 0.000 0.222 351 G C 0.214 175.117 174.900 0.006 0.000 1.269 351 G CA 0.704 45.807 45.100 0.005 0.000 1.032 351 G HN 0.989 nan 8.290 nan 0.000 0.502 352 V N 0.808 120.723 119.914 0.003 0.000 2.407 352 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 352 V C 0.399 176.494 176.094 0.001 0.000 1.018 352 V CA -0.757 61.545 62.300 0.004 0.000 0.842 352 V CB 1.336 33.159 31.823 -0.001 0.000 0.996 352 V HN 0.146 nan 8.190 nan 0.000 0.426 353 T N 2.977 117.534 114.554 0.004 0.000 2.856 353 T HA 0.062 4.412 4.350 -0.000 0.000 0.306 353 T C 1.175 175.875 174.700 0.001 0.000 1.062 353 T CA -0.014 62.087 62.100 0.002 0.000 1.083 353 T CB 1.077 69.948 68.868 0.004 0.000 0.984 353 T HN 0.843 nan 8.240 nan 0.000 0.542 354 E N 0.666 120.865 120.200 -0.002 0.000 2.418 354 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 354 E C 1.863 178.462 176.600 -0.001 0.000 1.026 354 E CA 1.002 57.400 56.400 -0.003 0.000 0.862 354 E CB 0.078 29.774 29.700 -0.005 0.000 0.799 354 E HN 0.759 nan 8.360 nan 0.000 0.518 355 E N -0.310 119.890 120.200 0.001 0.000 2.127 355 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 355 E C 1.021 177.626 176.600 0.007 0.000 0.964 355 E CA 0.752 57.153 56.400 0.002 0.000 0.832 355 E CB 0.060 29.761 29.700 0.002 0.000 0.790 355 E HN 0.191 nan 8.360 nan 0.000 0.465 356 D N 0.611 121.017 120.400 0.010 0.000 2.190 356 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 356 D C 1.978 178.293 176.300 0.024 0.000 0.992 356 D CA 0.994 55.005 54.000 0.019 0.000 0.854 356 D CB -0.028 40.785 40.800 0.023 0.000 0.936 356 D HN 0.139 nan 8.370 nan 0.000 0.462 357 V N 1.167 121.091 119.914 0.016 0.000 2.667 357 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 357 V C 2.669 178.771 176.094 0.013 0.000 1.065 357 V CA 1.925 64.234 62.300 0.015 0.000 1.083 357 V CB -0.731 31.094 31.823 0.003 0.000 0.692 357 V HN 0.372 nan 8.190 nan 0.000 0.468 358 T N -1.903 112.655 114.554 0.007 0.000 2.896 358 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 358 T C 1.824 176.525 174.700 0.001 0.000 1.050 358 T CA 0.949 63.050 62.100 0.002 0.000 1.140 358 T CB -0.181 68.686 68.868 -0.001 0.000 0.877 358 T HN 0.420 nan 8.240 nan 0.000 0.457 359 K N 1.566 121.968 120.400 0.003 0.000 2.031 359 K HA 0.235 4.555 4.320 -0.000 0.000 0.205 359 K C 2.815 179.411 176.600 -0.007 0.000 1.049 359 K CA 1.084 57.370 56.287 -0.003 0.000 0.939 359 K CB -0.474 32.028 32.500 0.003 0.000 0.717 359 K HN 0.401 nan 8.250 nan 0.000 0.438 360 A N 1.940 124.773 122.820 0.021 0.000 2.024 360 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 360 A C 1.832 179.432 177.584 0.027 0.000 1.164 360 A CA 1.497 53.567 52.037 0.054 0.000 0.643 360 A CB -0.293 18.776 19.000 0.115 0.000 0.806 360 A HN 0.206 nan 8.150 nan 0.000 0.451 361 K N -0.374 120.036 120.400 0.015 0.000 2.155 361 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 361 K C 1.457 178.044 176.600 -0.021 0.000 1.052 361 K CA 1.168 57.460 56.287 0.009 0.000 0.948 361 K CB -0.115 32.387 32.500 0.004 0.000 0.728 361 K HN 0.481 nan 8.250 nan 0.000 0.448 362 N N 1.115 119.793 118.700 -0.037 0.000 2.173 362 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 362 N C 1.726 177.182 175.510 -0.090 0.000 1.025 362 N CA 0.988 54.011 53.050 -0.044 0.000 0.852 362 N CB -0.185 38.282 38.487 -0.033 0.000 0.998 362 N HN 0.233 nan 8.380 nan 0.000 0.427 363 Q N 0.363 120.067 119.800 -0.159 0.000 2.197 363 Q HA -0.125 4.215 4.340 -0.000 0.000 0.207 363 Q C 1.845 177.584 176.000 -0.434 0.000 0.984 363 Q CA 0.952 56.580 55.803 -0.292 0.000 0.869 363 Q CB -0.085 28.423 28.738 -0.383 0.000 0.906 363 Q HN 0.172 nan 8.270 nan 0.000 0.426 364 L N 0.775 121.771 121.223 -0.378 0.000 2.131 364 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 364 L C 1.673 178.564 176.870 0.036 0.000 1.087 364 L CA 1.742 56.514 54.840 -0.113 0.000 0.767 364 L CB -0.119 42.018 42.059 0.131 0.000 0.917 364 L HN -0.033 nan 8.230 nan 0.000 0.441 365 K N -0.631 119.776 120.400 0.012 0.000 2.057 365 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 365 K C 2.069 178.739 176.600 0.116 0.000 1.050 365 K CA 1.166 57.492 56.287 0.066 0.000 0.935 365 K CB -0.331 32.186 32.500 0.029 0.000 0.715 365 K HN 0.407 nan 8.250 nan 0.000 0.439 366 A N 1.213 124.055 122.820 0.038 0.000 1.835 366 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 366 A C 2.304 179.915 177.584 0.044 0.000 1.199 366 A CA 2.224 54.277 52.037 0.027 0.000 0.615 366 A CB -1.315 17.674 19.000 -0.018 0.000 0.838 366 A HN 0.232 nan 8.150 nan 0.000 0.444 367 T N -1.302 113.271 114.554 0.031 0.000 2.620 367 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 367 T C 1.738 176.492 174.700 0.091 0.000 1.044 367 T CA 2.282 64.420 62.100 0.064 0.000 1.161 367 T CB -0.584 68.351 68.868 0.112 0.000 0.862 367 T HN 0.589 nan 8.240 nan 0.000 0.438 368 Y N 1.488 121.806 120.300 0.029 0.000 2.070 368 Y HA -0.125 4.425 4.550 -0.000 0.000 0.280 368 Y C 2.150 178.061 175.900 0.019 0.000 1.148 368 Y CA 1.329 59.447 58.100 0.029 0.000 1.125 368 Y CB -0.678 37.799 38.460 0.028 0.000 0.975 368 Y HN 0.140 nan 8.280 nan 0.000 0.492 369 L N -0.246 120.981 121.223 0.007 0.000 2.129 369 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 369 L C 2.444 179.238 176.870 -0.126 0.000 1.087 369 L CA 1.821 56.611 54.840 -0.083 0.000 0.757 369 L CB -0.427 41.679 42.059 0.078 0.000 0.896 369 L HN 0.453 nan 8.230 nan 0.000 0.434 370 M N -1.391 118.160 119.600 -0.081 0.000 2.325 370 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 370 M C 2.483 178.731 176.300 -0.086 0.000 1.094 370 M CA 1.405 56.669 55.300 -0.061 0.000 1.161 370 M CB -0.259 32.326 32.600 -0.025 0.000 1.358 370 M HN 0.294 nan 8.290 nan 0.000 0.446 371 S N 0.795 116.433 115.700 -0.103 0.000 2.493 371 S HA -0.069 4.401 4.470 -0.000 0.000 0.243 371 S C 1.324 175.846 174.600 -0.130 0.000 0.991 371 S CA 1.094 59.236 58.200 -0.096 0.000 0.957 371 S CB -1.084 62.069 63.200 -0.078 0.000 0.756 371 S HN 0.462 nan 8.310 nan 0.000 0.521 372 V N -2.295 117.508 119.914 -0.186 0.000 3.271 372 V HA 0.442 4.562 4.120 -0.000 0.000 0.327 372 V C 1.240 177.279 176.094 -0.092 0.000 1.389 372 V CA -0.183 62.020 62.300 -0.161 0.000 1.156 372 V CB -0.620 31.050 31.823 -0.255 0.000 1.103 372 V HN 0.332 nan 8.190 nan 0.000 0.453 373 E N 1.761 121.920 120.200 -0.069 0.000 2.190 373 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 373 E C 0.972 177.557 176.600 -0.024 0.000 0.978 373 E CA 0.972 57.349 56.400 -0.038 0.000 0.839 373 E CB 0.107 29.790 29.700 -0.030 0.000 0.787 373 E HN 0.785 nan 8.360 nan 0.000 0.473 374 T N -1.142 113.396 114.554 -0.027 0.000 2.794 374 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 374 T C 1.206 175.898 174.700 -0.014 0.000 0.949 374 T CA -0.078 62.012 62.100 -0.016 0.000 1.101 374 T CB 1.735 70.592 68.868 -0.018 0.000 0.905 374 T HN 0.060 nan 8.240 nan 0.000 0.516 375 A N 2.535 125.354 122.820 -0.002 0.000 1.954 375 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 375 A C 2.352 179.939 177.584 0.005 0.000 1.199 375 A CA 2.351 54.392 52.037 0.007 0.000 0.657 375 A CB -1.105 17.904 19.000 0.017 0.000 0.823 375 A HN 0.978 nan 8.150 nan 0.000 0.463 376 Q N -1.124 118.670 119.800 -0.010 0.000 1.993 376 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 376 Q C 2.179 178.153 176.000 -0.043 0.000 0.984 376 Q CA 1.810 57.589 55.803 -0.040 0.000 0.837 376 Q CB -0.613 28.074 28.738 -0.084 0.000 0.902 376 Q HN 0.581 nan 8.270 nan 0.000 0.423 377 G N 1.118 109.890 108.800 -0.047 0.000 2.462 377 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 377 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 377 G C 1.329 176.213 174.900 -0.026 0.000 1.121 377 G CA 0.915 45.989 45.100 -0.043 0.000 0.758 377 G HN 0.373 nan 8.290 nan 0.000 0.559 378 L N -0.105 121.107 121.223 -0.018 0.000 2.023 378 L HA 0.210 4.550 4.340 -0.000 0.000 0.205 378 L C 2.494 179.381 176.870 0.028 0.000 1.073 378 L CA 1.317 56.152 54.840 -0.008 0.000 0.745 378 L CB -0.574 41.480 42.059 -0.008 0.000 0.900 378 L HN 0.152 nan 8.230 nan 0.000 0.435 379 L N 0.228 121.484 121.223 0.055 0.000 2.187 379 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 379 L C 2.049 179.033 176.870 0.189 0.000 1.100 379 L CA 2.019 56.928 54.840 0.116 0.000 0.765 379 L CB -0.961 41.196 42.059 0.164 0.000 0.904 379 L HN 0.562 nan 8.230 nan 0.000 0.437 380 N N -1.360 117.442 118.700 0.169 0.000 2.494 380 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 380 N C 1.717 177.286 175.510 0.098 0.000 1.076 380 N CA 0.634 53.822 53.050 0.231 0.000 0.908 380 N CB 0.116 38.676 38.487 0.122 0.000 0.967 380 N HN 0.369 nan 8.380 nan 0.000 0.449 381 E N 0.386 120.615 120.200 0.048 0.000 2.042 381 E HA 0.095 4.445 4.350 -0.000 0.000 0.189 381 E C 1.738 178.357 176.600 0.032 0.000 0.974 381 E CA 0.890 57.318 56.400 0.047 0.000 0.806 381 E CB -0.235 29.493 29.700 0.046 0.000 0.769 381 E HN 0.348 nan 8.360 nan 0.000 0.451 382 I N 0.419 121.005 120.570 0.026 0.000 2.127 382 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 382 I C 2.330 178.350 176.117 -0.162 0.000 1.075 382 I CA 1.431 62.738 61.300 0.013 0.000 1.334 382 I CB -0.853 37.127 38.000 -0.033 0.000 1.040 382 I HN 0.270 nan 8.210 nan 0.000 0.405 383 G N 0.323 108.863 108.800 -0.434 0.000 2.587 383 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 383 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 383 G C 1.689 176.215 174.900 -0.622 0.000 1.240 383 G CA 1.251 45.712 45.100 -1.064 0.000 0.794 383 G HN 0.387 nan 8.290 nan 0.000 0.580 384 S N 0.391 115.884 115.700 -0.346 0.000 2.390 384 S HA -0.281 4.189 4.470 -0.000 0.000 0.234 384 S C 2.117 176.685 174.600 -0.054 0.000 1.063 384 S CA 2.034 60.193 58.200 -0.068 0.000 1.108 384 S CB -0.434 62.789 63.200 0.039 0.000 0.975 384 S HN 0.693 nan 8.310 nan 0.000 0.442 385 E N 1.106 121.276 120.200 -0.051 0.000 2.015 385 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 385 E C 1.954 178.537 176.600 -0.028 0.000 0.991 385 E CA 0.901 57.288 56.400 -0.021 0.000 0.802 385 E CB -0.346 29.350 29.700 -0.007 0.000 0.759 385 E HN 0.466 nan 8.360 nan 0.000 0.447 386 A N 0.244 123.034 122.820 -0.050 0.000 2.292 386 A HA -0.088 4.232 4.320 -0.000 0.000 0.209 386 A C 1.759 179.307 177.584 -0.060 0.000 1.209 386 A CA 0.862 52.870 52.037 -0.048 0.000 0.746 386 A CB -0.354 18.603 19.000 -0.072 0.000 0.764 386 A HN 0.396 nan 8.150 nan 0.000 0.492 387 L N -2.652 118.535 121.223 -0.060 0.000 2.766 387 L HA 0.396 4.736 4.340 -0.000 0.000 0.241 387 L C 1.348 178.224 176.870 0.010 0.000 1.080 387 L CA 0.742 55.568 54.840 -0.023 0.000 0.909 387 L CB 0.232 42.282 42.059 -0.015 0.000 1.277 387 L HN 0.233 nan 8.230 nan 0.000 0.510 388 L N -0.497 120.733 121.223 0.012 0.000 2.653 388 L HA 0.257 4.597 4.340 -0.000 0.000 0.231 388 L C 0.801 177.684 176.870 0.022 0.000 1.153 388 L CA 0.828 55.685 54.840 0.029 0.000 0.933 388 L CB -0.093 41.989 42.059 0.039 0.000 1.175 388 L HN 0.511 nan 8.230 nan 0.000 0.473 389 S N -3.993 111.715 115.700 0.014 0.000 2.436 389 S HA 0.049 4.519 4.470 -0.000 0.000 0.207 389 S C 1.116 175.724 174.600 0.013 0.000 0.847 389 S CA 0.194 58.402 58.200 0.013 0.000 1.623 389 S CB -0.141 63.065 63.200 0.010 0.000 1.267 389 S HN 0.285 nan 8.310 nan 0.000 0.591 390 G N 1.810 110.616 108.800 0.010 0.000 2.233 390 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.270 390 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.270 390 G C 0.400 175.312 174.900 0.020 0.000 1.011 390 G CA 1.562 46.669 45.100 0.012 0.000 0.762 390 G HN 1.659 nan 8.290 nan 0.000 0.511 391 T N -4.533 110.037 114.554 0.027 0.000 2.688 391 T HA 0.736 5.086 4.350 -0.000 0.000 0.249 391 T C -0.348 174.416 174.700 0.107 0.000 0.944 391 T CA 0.070 62.197 62.100 0.045 0.000 1.058 391 T CB 2.345 71.226 68.868 0.022 0.000 1.673 391 T HN 1.008 nan 8.240 nan 0.000 0.565 392 H N 0.135 119.195 119.070 -0.016 0.000 3.455 392 H HA 0.210 4.766 4.556 -0.000 0.000 0.351 392 H C -1.315 174.010 175.328 -0.005 0.000 1.554 392 H CA -0.329 55.712 56.048 -0.012 0.000 1.639 392 H CB 0.770 30.521 29.762 -0.018 0.000 2.324 392 H HN 0.780 nan 8.280 nan 0.000 0.399 393 T N 2.755 117.089 114.554 -0.367 0.000 2.926 393 T HA 0.428 4.778 4.350 -0.000 0.000 0.307 393 T C 0.754 175.264 174.700 -0.316 0.000 1.059 393 T CA 0.376 62.327 62.100 -0.249 0.000 1.122 393 T CB 0.858 69.606 68.868 -0.200 0.000 0.972 393 T HN 0.598 nan 8.240 nan 0.000 0.545 394 A N 4.275 127.039 122.820 -0.092 0.000 2.322 394 A HA 0.494 4.814 4.320 -0.000 0.000 0.269 394 A C -1.056 176.520 177.584 -0.015 0.000 1.094 394 A CA -1.610 50.433 52.037 0.010 0.000 0.807 394 A CB 0.150 19.176 19.000 0.044 0.000 1.047 394 A HN 0.602 nan 8.150 nan 0.000 0.487 395 P HA -0.087 nan 4.420 nan 0.000 0.236 395 P C 1.030 178.339 177.300 0.016 0.000 1.172 395 P CA 1.430 64.585 63.100 0.090 0.000 0.759 395 P CB 0.415 32.249 31.700 0.224 0.000 0.843 396 S N -0.798 114.906 115.700 0.006 0.000 2.441 396 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 396 S C 1.784 176.362 174.600 -0.037 0.000 1.043 396 S CA 0.386 58.582 58.200 -0.007 0.000 0.948 396 S CB -0.608 62.597 63.200 0.009 0.000 0.810 396 S HN -0.095 nan 8.310 nan 0.000 0.504 397 V N 1.497 121.382 119.914 -0.048 0.000 2.453 397 V HA -0.023 4.097 4.120 -0.000 0.000 0.247 397 V C 2.416 178.454 176.094 -0.094 0.000 1.048 397 V CA 1.553 63.816 62.300 -0.061 0.000 1.049 397 V CB -0.677 31.111 31.823 -0.058 0.000 0.672 397 V HN 0.482 nan 8.190 nan 0.000 0.457 398 V N 0.532 120.359 119.914 -0.144 0.000 2.626 398 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 398 V C 2.544 178.522 176.094 -0.194 0.000 1.067 398 V CA 1.984 64.156 62.300 -0.213 0.000 1.081 398 V CB -0.311 31.280 31.823 -0.388 0.000 0.686 398 V HN 0.483 nan 8.190 nan 0.000 0.468 399 A N -0.740 121.989 122.820 -0.151 0.000 1.902 399 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 399 A C 2.062 179.604 177.584 -0.070 0.000 1.181 399 A CA 1.993 53.970 52.037 -0.101 0.000 0.623 399 A CB -0.474 18.493 19.000 -0.056 0.000 0.818 399 A HN 0.694 nan 8.150 nan 0.000 0.443 400 Q N -0.327 119.436 119.800 -0.061 0.000 2.020 400 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 400 Q C 1.926 177.898 176.000 -0.047 0.000 0.982 400 Q CA 1.388 57.164 55.803 -0.045 0.000 0.838 400 Q CB -0.230 28.484 28.738 -0.039 0.000 0.899 400 Q HN 0.407 nan 8.270 nan 0.000 0.423 401 K N 0.782 121.148 120.400 -0.058 0.000 2.160 401 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 401 K C 1.976 178.548 176.600 -0.046 0.000 1.047 401 K CA 1.144 57.400 56.287 -0.052 0.000 0.930 401 K CB -0.434 32.029 32.500 -0.062 0.000 0.720 401 K HN 0.335 nan 8.250 nan 0.000 0.450 402 I N 1.714 122.252 120.570 -0.054 0.000 2.113 402 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 402 I C 1.643 177.747 176.117 -0.022 0.000 1.070 402 I CA 1.879 63.157 61.300 -0.035 0.000 1.332 402 I CB -0.594 37.381 38.000 -0.042 0.000 1.044 402 I HN 0.167 nan 8.210 nan 0.000 0.402 403 D N 0.098 120.483 120.400 -0.025 0.000 2.347 403 D HA -0.116 4.524 4.640 -0.000 0.000 0.215 403 D C 1.711 177.998 176.300 -0.021 0.000 0.976 403 D CA 0.772 54.761 54.000 -0.019 0.000 0.884 403 D CB -0.462 40.328 40.800 -0.017 0.000 0.915 403 D HN 0.306 nan 8.370 nan 0.000 0.526 404 S N -0.147 115.538 115.700 -0.025 0.000 2.786 404 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 404 S C 0.423 175.006 174.600 -0.028 0.000 0.956 404 S CA -0.618 57.567 58.200 -0.025 0.000 0.961 404 S CB -0.663 62.520 63.200 -0.027 0.000 0.784 404 S HN 0.055 nan 8.310 nan 0.000 0.519 405 V N 3.115 123.012 119.914 -0.028 0.000 2.394 405 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 405 V C 0.811 176.885 176.094 -0.033 0.000 1.031 405 V CA -0.453 61.825 62.300 -0.035 0.000 0.881 405 V CB 1.148 32.951 31.823 -0.034 0.000 0.982 405 V HN 0.647 nan 8.190 nan 0.000 0.451 406 T N 1.142 115.673 114.554 -0.040 0.000 2.918 406 T HA 0.181 4.531 4.350 -0.000 0.000 0.283 406 T C 1.351 176.028 174.700 -0.039 0.000 1.001 406 T CA 0.200 62.279 62.100 -0.035 0.000 1.041 406 T CB 1.497 70.344 68.868 -0.034 0.000 1.028 406 T HN 0.555 nan 8.240 nan 0.000 0.511 407 S N 0.529 116.211 115.700 -0.030 0.000 2.465 407 S HA -0.084 4.386 4.470 -0.000 0.000 0.241 407 S C 1.961 176.537 174.600 -0.039 0.000 1.000 407 S CA 1.151 59.334 58.200 -0.029 0.000 0.964 407 S CB -1.122 62.066 63.200 -0.020 0.000 0.763 407 S HN 0.871 nan 8.310 nan 0.000 0.512 408 A N 1.839 124.632 122.820 -0.044 0.000 1.831 408 A HA -0.005 4.315 4.320 -0.000 0.000 0.213 408 A C 1.859 179.397 177.584 -0.077 0.000 1.223 408 A CA 1.326 53.332 52.037 -0.051 0.000 0.604 408 A CB -1.022 17.951 19.000 -0.045 0.000 0.878 408 A HN 0.543 nan 8.150 nan 0.000 0.450 409 D N 0.026 120.373 120.400 -0.088 0.000 2.248 409 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 409 D C 2.022 178.210 176.300 -0.187 0.000 1.013 409 D CA 1.866 55.787 54.000 -0.132 0.000 0.883 409 D CB -0.572 40.155 40.800 -0.121 0.000 0.915 409 D HN 0.210 nan 8.370 nan 0.000 0.448 410 V N 0.982 120.809 119.914 -0.144 0.000 2.237 410 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 410 V C 2.746 178.756 176.094 -0.139 0.000 1.046 410 V CA 1.274 63.483 62.300 -0.150 0.000 1.007 410 V CB -0.550 31.226 31.823 -0.077 0.000 0.638 410 V HN 0.058 nan 8.190 nan 0.000 0.445 411 V N 0.871 120.731 119.914 -0.089 0.000 2.688 411 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 411 V C 2.204 178.252 176.094 -0.077 0.000 1.084 411 V CA 1.836 64.098 62.300 -0.063 0.000 1.103 411 V CB -0.983 30.817 31.823 -0.040 0.000 0.688 411 V HN 0.568 nan 8.190 nan 0.000 0.480 412 N N 0.636 119.266 118.700 -0.116 0.000 2.173 412 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 412 N C 2.020 177.425 175.510 -0.175 0.000 1.025 412 N CA 1.529 54.506 53.050 -0.121 0.000 0.852 412 N CB -0.328 38.082 38.487 -0.129 0.000 0.998 412 N HN 0.476 nan 8.380 nan 0.000 0.427 413 A N 1.370 123.982 122.820 -0.346 0.000 1.908 413 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 413 A C 2.372 179.829 177.584 -0.212 0.000 1.181 413 A CA 2.006 53.678 52.037 -0.608 0.000 0.627 413 A CB -0.846 17.413 19.000 -1.236 0.000 0.818 413 A HN 0.314 nan 8.150 nan 0.000 0.445 414 A N -0.387 122.360 122.820 -0.123 0.000 1.940 414 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 414 A C 2.137 179.794 177.584 0.122 0.000 1.176 414 A CA 1.866 53.922 52.037 0.032 0.000 0.631 414 A CB -0.380 18.626 19.000 0.009 0.000 0.814 414 A HN 0.565 nan 8.150 nan 0.000 0.446 415 K N -0.557 119.879 120.400 0.060 0.000 2.007 415 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 415 K C 2.139 178.808 176.600 0.115 0.000 1.047 415 K CA 1.288 57.623 56.287 0.081 0.000 0.937 415 K CB -0.244 32.272 32.500 0.027 0.000 0.718 415 K HN 0.442 nan 8.250 nan 0.000 0.438 416 K N 0.520 120.969 120.400 0.083 0.000 2.242 416 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 416 K C 1.919 178.607 176.600 0.147 0.000 1.045 416 K CA 1.381 57.724 56.287 0.093 0.000 0.930 416 K CB -0.141 32.424 32.500 0.108 0.000 0.726 416 K HN 0.095 nan 8.250 nan 0.000 0.462 417 F N 0.204 120.213 119.950 0.098 0.000 2.118 417 F HA -0.132 4.395 4.527 0.000 0.000 0.293 417 F C 1.740 177.598 175.800 0.095 0.000 1.102 417 F CA 1.008 59.094 58.000 0.142 0.000 1.247 417 F CB -0.120 39.031 39.000 0.251 0.000 1.017 417 F HN -0.227 nan 8.300 nan 0.000 0.475 418 V N 0.629 120.783 119.914 0.399 0.000 2.594 418 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 418 V C 2.338 178.465 176.094 0.055 0.000 1.069 418 V CA 1.825 64.273 62.300 0.246 0.000 1.082 418 V CB -1.356 30.605 31.823 0.230 0.000 0.680 418 V HN 0.573 nan 8.190 nan 0.000 0.469 419 S N 0.421 116.136 115.700 0.024 0.000 2.398 419 S HA 0.180 4.650 4.470 -0.000 0.000 0.220 419 S C 1.522 176.074 174.600 -0.079 0.000 1.046 419 S CA 0.434 58.622 58.200 -0.020 0.000 0.953 419 S CB -0.824 62.372 63.200 -0.006 0.000 0.856 419 S HN 0.584 nan 8.310 nan 0.000 0.506 420 G N 1.877 110.610 108.800 -0.112 0.000 2.771 420 G HA2 0.201 4.161 3.960 -0.000 0.000 0.242 420 G HA3 0.201 4.161 3.960 -0.000 0.000 0.242 420 G C -0.373 174.394 174.900 -0.222 0.000 1.233 420 G CA -0.430 44.561 45.100 -0.182 0.000 0.858 420 G HN 0.563 nan 8.290 nan 0.000 0.591 421 K N -0.021 120.228 120.400 -0.253 0.000 2.295 421 K HA 0.259 4.579 4.320 -0.000 0.000 0.270 421 K C -0.065 176.423 176.600 -0.188 0.000 1.011 421 K CA -0.051 56.121 56.287 -0.192 0.000 0.953 421 K CB 0.343 32.753 32.500 -0.149 0.000 0.956 421 K HN 0.348 nan 8.250 nan 0.000 0.477 422 K N 0.995 121.305 120.400 -0.149 0.000 2.208 422 K HA 0.342 4.662 4.320 -0.000 0.000 0.247 422 K C -0.963 175.568 176.600 -0.116 0.000 0.953 422 K CA -0.647 55.543 56.287 -0.161 0.000 0.837 422 K CB 2.140 34.503 32.500 -0.229 0.000 1.131 422 K HN 0.403 nan 8.250 nan 0.000 0.431 423 S N 1.269 116.896 115.700 -0.122 0.000 2.648 423 S HA 0.665 5.135 4.470 -0.000 0.000 0.305 423 S C -1.067 173.427 174.600 -0.177 0.000 1.094 423 S CA -0.886 57.199 58.200 -0.191 0.000 0.983 423 S CB 1.097 64.174 63.200 -0.206 0.000 1.101 423 S HN 0.593 nan 8.310 nan 0.000 0.514 424 M N 1.469 120.958 119.600 -0.186 0.000 2.471 424 M HA 0.644 5.124 4.480 -0.000 0.000 0.284 424 M C -2.316 173.892 176.300 -0.153 0.000 1.203 424 M CA -0.537 54.661 55.300 -0.170 0.000 0.915 424 M CB 1.838 34.349 32.600 -0.148 0.000 1.734 424 M HN 0.791 nan 8.290 nan 0.000 0.485 425 A N 2.698 125.417 122.820 -0.167 0.000 2.422 425 A HA 1.011 5.331 4.320 -0.000 0.000 0.302 425 A C -1.634 175.841 177.584 -0.182 0.000 1.041 425 A CA -0.170 51.779 52.037 -0.146 0.000 0.708 425 A CB 1.776 20.700 19.000 -0.126 0.000 1.257 425 A HN 1.276 nan 8.150 nan 0.000 0.414 426 A N 1.149 123.880 122.820 -0.147 0.000 2.540 426 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 426 A C -0.590 176.929 177.584 -0.108 0.000 1.056 426 A CA 0.148 52.094 52.037 -0.150 0.000 0.700 426 A CB 1.182 20.084 19.000 -0.163 0.000 1.280 426 A HN 2.163 nan 8.150 nan 0.000 0.398 427 S N 0.740 116.385 115.700 -0.091 0.000 2.575 427 S HA 0.969 5.439 4.470 -0.000 0.000 0.278 427 S C 0.008 174.569 174.600 -0.065 0.000 1.139 427 S CA -0.075 58.085 58.200 -0.067 0.000 0.954 427 S CB 1.341 64.502 63.200 -0.065 0.000 1.054 427 S HN 2.717 nan 8.310 nan 0.000 0.483 428 G N 1.269 110.046 108.800 -0.039 0.000 2.332 428 G HA2 0.138 4.098 3.960 -0.000 0.000 0.265 428 G HA3 0.138 4.098 3.960 -0.000 0.000 0.265 428 G C -1.896 173.007 174.900 0.005 0.000 1.329 428 G CA -0.550 44.541 45.100 -0.016 0.000 0.949 428 G HN 0.722 nan 8.290 nan 0.000 0.476 429 D N 1.612 122.021 120.400 0.015 0.000 2.558 429 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 429 D C 1.803 178.087 176.300 -0.026 0.000 1.143 429 D CA -0.281 53.722 54.000 0.005 0.000 1.010 429 D CB -0.089 40.719 40.800 0.014 0.000 1.068 429 D HN 0.357 nan 8.370 nan 0.000 0.511 430 L N 1.805 123.001 121.223 -0.045 0.000 2.642 430 L HA -0.041 4.299 4.340 -0.000 0.000 0.236 430 L C 2.494 179.317 176.870 -0.078 0.000 1.169 430 L CA 0.445 55.234 54.840 -0.085 0.000 0.851 430 L CB -0.407 41.576 42.059 -0.126 0.000 0.968 430 L HN 0.346 nan 8.230 nan 0.000 0.453 431 G N -0.147 108.629 108.800 -0.041 0.000 2.562 431 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.223 431 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.223 431 G C 1.525 176.414 174.900 -0.018 0.000 1.102 431 G CA 1.300 46.389 45.100 -0.019 0.000 0.742 431 G HN 0.456 nan 8.290 nan 0.000 0.587 432 S N -0.641 115.037 115.700 -0.036 0.000 2.559 432 S HA 0.195 4.665 4.470 -0.000 0.000 0.226 432 S C 0.609 175.185 174.600 -0.040 0.000 1.000 432 S CA -0.282 57.901 58.200 -0.029 0.000 0.948 432 S CB 0.764 63.943 63.200 -0.036 0.000 0.870 432 S HN 0.276 nan 8.310 nan 0.000 0.497 433 T N 5.164 119.672 114.554 -0.077 0.000 2.897 433 T HA 0.339 4.689 4.350 -0.000 0.000 0.294 433 T C -2.346 172.277 174.700 -0.129 0.000 1.004 433 T CA -0.995 61.042 62.100 -0.105 0.000 1.106 433 T CB 0.987 69.767 68.868 -0.146 0.000 0.949 433 T HN 0.132 nan 8.240 nan 0.000 0.520 434 P HA 0.419 nan 4.420 nan 0.000 0.282 434 P C -1.002 176.254 177.300 -0.073 0.000 1.259 434 P CA -0.661 62.434 63.100 -0.009 0.000 0.826 434 P CB 0.688 32.415 31.700 0.046 0.000 1.064 435 F N 0.753 120.696 119.950 -0.011 0.000 2.375 435 F HA 0.137 4.664 4.527 -0.000 0.000 0.333 435 F C 2.027 177.814 175.800 -0.022 0.000 1.104 435 F CA -0.448 57.539 58.000 -0.021 0.000 1.149 435 F CB 0.416 39.404 39.000 -0.020 0.000 1.190 435 F HN 0.154 nan 8.300 nan 0.000 0.533 436 L N 1.961 123.265 121.223 0.135 0.000 2.103 436 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 436 L C 1.825 178.731 176.870 0.060 0.000 1.080 436 L CA 1.835 56.708 54.840 0.054 0.000 0.764 436 L CB -0.683 41.370 42.059 -0.008 0.000 0.890 436 L HN 0.692 nan 8.230 nan 0.000 0.435 437 D N -1.191 119.256 120.400 0.079 0.000 2.870 437 D HA -0.058 4.582 4.640 -0.000 0.000 0.241 437 D C 0.510 176.839 176.300 0.048 0.000 1.234 437 D CA 0.220 54.244 54.000 0.039 0.000 0.844 437 D CB -0.045 40.757 40.800 0.005 0.000 1.051 437 D HN 0.602 nan 8.370 nan 0.000 0.469 438 E N -0.456 119.786 120.200 0.071 0.000 2.703 438 E HA 0.186 4.536 4.350 -0.000 0.000 0.214 438 E C 0.374 177.013 176.600 0.066 0.000 0.944 438 E CA -0.189 56.252 56.400 0.068 0.000 1.299 438 E CB 0.963 30.724 29.700 0.101 0.000 1.189 438 E HN 0.235 nan 8.360 nan 0.000 0.597 439 L N 0.000 121.265 121.223 0.071 0.000 2.949 439 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 439 L CA 0.000 54.891 54.840 0.084 0.000 0.813 439 L CB 0.000 42.129 42.059 0.117 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502