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 2bi0_1_A DATA FIRST_RESID 8 DATA SEQUENCE IRVGGPYFDD LSKGQVFDWA PGVTLSLGLA AAHQSIVGNR LRLALDSDLC DATA SEQUENCE AAVTGXPGPL AHPGLVCDVA IGQSTLATQR VKANLFYRGL RFHRFPAVGD DATA SEQUENCE TLYTRTEVVG LRANSPKPGR APTGLAGLRX TTIDRTDRLV LDFYRCAXLP DATA SEQUENCE ASPDWKPGAV PGDDLSRIGA DAPAPAADPT AHWDGAVFRK RVPGPHFDAG DATA SEQUENCE IAGAVLHSTA DLVSGAPELA RLTLNIAATH HDWRVSGRRL VYGGHTIGLA DATA SEQUENCE LAQATRLLPN LATVLDWESC DHTAPVHEGD TLYSELHIES AQAHADGGVL DATA SEQUENCE GLRSLVYAVS DSASEPDRQV LDWRFSALQF 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.153 176.117 0.059 0.000 1.063 8 I CA 0.000 61.343 61.300 0.071 0.000 1.566 8 I CB 0.000 38.189 38.000 0.314 0.000 1.214 9 R N 4.760 125.298 120.500 0.062 0.000 2.623 9 R HA 0.426 4.771 4.340 0.008 0.000 0.271 9 R C -0.388 175.919 176.300 0.010 0.000 1.043 9 R CA -0.176 55.939 56.100 0.025 0.000 1.083 9 R CB 0.888 31.194 30.300 0.010 0.000 0.974 9 R HN 0.580 nan 8.270 nan 0.000 0.436 10 V N 4.399 124.312 119.914 -0.002 0.000 2.585 10 V HA 0.335 4.460 4.120 0.008 0.000 0.296 10 V C 0.997 177.064 176.094 -0.045 0.000 1.035 10 V CA 1.112 63.405 62.300 -0.010 0.000 1.084 10 V CB 0.490 32.309 31.823 -0.008 0.000 0.953 10 V HN 1.097 nan 8.190 nan 0.000 0.483 11 G N 2.833 111.604 108.800 -0.047 0.000 2.176 11 G HA2 0.209 4.173 3.960 0.008 0.000 0.253 11 G HA3 0.209 4.173 3.960 0.008 0.000 0.253 11 G C 1.567 176.393 174.900 -0.124 0.000 0.979 11 G CA 0.323 45.370 45.100 -0.088 0.000 0.641 11 G HN 3.035 nan 8.290 nan 0.000 0.530 12 G N -1.003 107.742 108.800 -0.091 0.000 2.629 12 G HA2 0.379 4.344 3.960 0.008 0.000 0.686 12 G HA3 0.379 4.344 3.960 0.008 0.000 0.686 12 G C -2.354 172.455 174.900 -0.151 0.000 1.232 12 G CA 0.006 45.053 45.100 -0.088 0.000 0.803 12 G HN 0.897 nan 8.290 nan 0.000 0.638 13 P HA 0.335 nan 4.420 nan 0.000 0.271 13 P C -0.285 176.928 177.300 -0.144 0.000 1.216 13 P CA 0.110 63.184 63.100 -0.044 0.000 0.776 13 P CB 0.342 32.102 31.700 0.101 0.000 0.881 14 Y N 0.784 121.083 120.300 -0.002 0.000 2.281 14 Y HA 0.044 4.599 4.550 0.007 0.000 0.337 14 Y C 2.044 177.921 175.900 -0.038 0.000 1.304 14 Y CA -0.448 57.639 58.100 -0.022 0.000 1.465 14 Y CB 0.051 38.489 38.460 -0.036 0.000 1.350 14 Y HN 0.339 nan 8.280 nan 0.000 0.575 15 F N 2.019 121.963 119.950 -0.010 0.000 2.120 15 F HA -0.287 4.246 4.527 0.010 0.000 0.300 15 F C 2.012 177.716 175.800 -0.158 0.000 1.095 15 F CA 2.142 60.056 58.000 -0.143 0.000 1.249 15 F CB -0.207 38.620 39.000 -0.287 0.000 0.995 15 F HN 0.636 nan 8.300 nan 0.000 0.480 16 D N -1.420 118.810 120.400 -0.283 0.000 2.349 16 D HA -0.113 4.532 4.640 0.008 0.000 0.224 16 D C 1.059 177.282 176.300 -0.128 0.000 1.029 16 D CA 0.550 54.360 54.000 -0.317 0.000 0.879 16 D CB -0.755 39.877 40.800 -0.279 0.000 0.906 16 D HN 0.322 nan 8.370 nan 0.000 0.528 17 D N 0.511 120.880 120.400 -0.052 0.000 2.347 17 D HA 0.082 4.727 4.640 0.008 0.000 0.215 17 D C 0.947 177.226 176.300 -0.036 0.000 0.976 17 D CA 0.201 54.204 54.000 0.004 0.000 0.884 17 D CB 0.668 41.516 40.800 0.079 0.000 0.915 17 D HN 0.318 nan 8.370 nan 0.000 0.526 18 L N 0.113 121.257 121.223 -0.132 0.000 2.399 18 L HA 0.343 4.687 4.340 0.008 0.000 0.265 18 L C 0.369 177.158 176.870 -0.136 0.000 1.089 18 L CA -0.244 54.539 54.840 -0.095 0.000 0.802 18 L CB 1.428 43.406 42.059 -0.135 0.000 1.180 18 L HN -0.293 nan 8.230 nan 0.000 0.454 19 S N 0.046 115.702 115.700 -0.073 0.000 2.541 19 S HA 0.271 4.745 4.470 0.008 0.000 0.280 19 S C -0.778 173.801 174.600 -0.033 0.000 1.112 19 S CA -0.805 57.356 58.200 -0.064 0.000 0.925 19 S CB 2.050 65.221 63.200 -0.049 0.000 1.067 19 S HN 0.454 nan 8.310 nan 0.000 0.479 20 K N 1.005 121.391 120.400 -0.024 0.000 2.511 20 K HA 0.277 4.602 4.320 0.008 0.000 0.280 20 K C 1.197 177.796 176.600 -0.001 0.000 1.008 20 K CA 1.373 57.660 56.287 0.001 0.000 1.050 20 K CB -0.292 32.215 32.500 0.011 0.000 0.889 20 K HN 0.952 nan 8.250 nan 0.000 0.484 21 G N 2.358 111.163 108.800 0.008 0.000 2.179 21 G HA2 -0.346 3.618 3.960 0.008 0.000 0.260 21 G HA3 -0.346 3.618 3.960 0.008 0.000 0.260 21 G C 0.056 174.945 174.900 -0.018 0.000 0.977 21 G CA 0.536 45.635 45.100 -0.002 0.000 0.641 21 G HN 0.722 nan 8.290 nan 0.000 0.533 22 Q N 0.123 119.907 119.800 -0.025 0.000 2.392 22 Q HA 0.508 4.853 4.340 0.008 0.000 0.262 22 Q C -0.429 175.517 176.000 -0.090 0.000 1.003 22 Q CA -0.056 55.695 55.803 -0.086 0.000 0.888 22 Q CB 0.951 29.621 28.738 -0.112 0.000 1.260 22 Q HN 0.312 nan 8.270 nan 0.000 0.435 23 V N 4.462 124.260 119.914 -0.193 0.000 2.588 23 V HA 0.391 4.516 4.120 0.008 0.000 0.304 23 V C -1.217 174.723 176.094 -0.256 0.000 1.042 23 V CA -0.625 61.611 62.300 -0.107 0.000 0.877 23 V CB 1.423 33.221 31.823 -0.041 0.000 0.996 23 V HN 0.640 nan 8.190 nan 0.000 0.425 24 F N 3.837 123.681 119.950 -0.176 0.000 2.347 24 F HA 0.480 5.012 4.527 0.008 0.000 0.366 24 F C 0.408 175.950 175.800 -0.430 0.000 1.107 24 F CA -0.919 56.777 58.000 -0.507 0.000 1.058 24 F CB 1.372 39.986 39.000 -0.645 0.000 1.236 24 F HN 0.667 nan 8.300 nan 0.000 0.456 25 D N -0.180 120.149 120.400 -0.118 0.000 2.599 25 D HA 0.023 4.668 4.640 0.008 0.000 0.249 25 D C 0.329 176.697 176.300 0.114 0.000 1.313 25 D CA -0.418 53.583 54.000 0.002 0.000 0.815 25 D CB -0.834 40.006 40.800 0.066 0.000 1.077 25 D HN 0.569 nan 8.370 nan 0.000 0.492 26 W N 0.080 121.422 121.300 0.070 0.000 3.239 26 W HA 0.744 5.409 4.660 0.008 0.000 0.368 26 W C -0.045 176.512 176.519 0.063 0.000 1.154 26 W CA -1.195 56.183 57.345 0.055 0.000 1.860 26 W CB -0.218 29.264 29.460 0.036 0.000 1.094 26 W HN 0.050 nan 8.180 nan 0.000 0.643 27 A N 2.633 125.387 122.820 -0.111 0.000 2.520 27 A HA 0.337 4.662 4.320 0.008 0.000 0.245 27 A C -1.804 175.812 177.584 0.055 0.000 1.072 27 A CA -0.941 51.059 52.037 -0.061 0.000 0.761 27 A CB -0.394 18.540 19.000 -0.111 0.000 1.004 27 A HN 0.160 nan 8.150 nan 0.000 0.499 28 P HA 0.195 nan 4.420 nan 0.000 0.265 28 P C 0.634 177.955 177.300 0.035 0.000 1.187 28 P CA 0.523 63.663 63.100 0.068 0.000 0.766 28 P CB 0.478 32.200 31.700 0.037 0.000 0.820 29 G N 1.369 110.201 108.800 0.053 0.000 2.491 29 G HA2 0.388 4.353 3.960 0.008 0.000 0.242 29 G HA3 0.388 4.353 3.960 0.008 0.000 0.242 29 G C -0.837 173.938 174.900 -0.210 0.000 1.266 29 G CA -0.222 44.731 45.100 -0.245 0.000 0.844 29 G HN 0.388 nan 8.290 nan 0.000 0.571 30 V N 1.737 121.481 119.914 -0.283 0.000 2.443 30 V HA 0.306 4.431 4.120 0.008 0.000 0.293 30 V C 0.215 176.216 176.094 -0.156 0.000 1.021 30 V CA -0.713 61.494 62.300 -0.156 0.000 0.848 30 V CB 1.797 33.561 31.823 -0.099 0.000 0.998 30 V HN 0.810 nan 8.190 nan 0.000 0.424 31 T N 6.652 121.146 114.554 -0.100 0.000 2.794 31 T HA 0.497 4.852 4.350 0.008 0.000 0.296 31 T C 0.058 174.737 174.700 -0.035 0.000 0.949 31 T CA -0.129 61.933 62.100 -0.064 0.000 1.101 31 T CB 0.410 69.258 68.868 -0.033 0.000 0.905 31 T HN 0.345 nan 8.240 nan 0.000 0.516 32 L N 3.775 124.985 121.223 -0.021 0.000 2.380 32 L HA 0.452 4.797 4.340 0.008 0.000 0.273 32 L C 0.822 177.695 176.870 0.004 0.000 1.138 32 L CA -0.307 54.531 54.840 -0.004 0.000 0.832 32 L CB 0.623 42.690 42.059 0.013 0.000 1.124 32 L HN 0.739 nan 8.230 nan 0.000 0.454 33 S N 2.158 117.861 115.700 0.005 0.000 2.627 33 S HA 0.506 4.981 4.470 0.008 0.000 0.283 33 S C 0.482 175.088 174.600 0.011 0.000 1.127 33 S CA -0.980 57.225 58.200 0.008 0.000 0.863 33 S CB 1.506 64.710 63.200 0.006 0.000 1.121 33 S HN 0.536 nan 8.310 nan 0.000 0.479 34 L N 1.114 122.344 121.223 0.012 0.000 2.291 34 L HA 0.120 4.464 4.340 0.008 0.000 0.214 34 L C 2.631 179.509 176.870 0.012 0.000 1.120 34 L CA 1.166 56.013 54.840 0.012 0.000 0.799 34 L CB -1.041 41.024 42.059 0.010 0.000 0.925 34 L HN 1.030 nan 8.230 nan 0.000 0.446 35 G N 0.693 109.499 108.800 0.010 0.000 2.491 35 G HA2 -0.257 3.708 3.960 0.008 0.000 0.218 35 G HA3 -0.257 3.708 3.960 0.008 0.000 0.218 35 G C 1.566 176.475 174.900 0.015 0.000 1.180 35 G CA 0.702 45.809 45.100 0.011 0.000 0.774 35 G HN 0.240 nan 8.290 nan 0.000 0.562 36 L N 0.669 121.901 121.223 0.015 0.000 2.046 36 L HA -0.059 4.286 4.340 0.008 0.000 0.208 36 L C 3.461 180.352 176.870 0.035 0.000 1.077 36 L CA 1.004 55.858 54.840 0.022 0.000 0.747 36 L CB -0.560 41.506 42.059 0.011 0.000 0.896 36 L HN 0.322 nan 8.230 nan 0.000 0.432 37 A N 0.273 123.106 122.820 0.021 0.000 1.908 37 A HA -0.222 4.102 4.320 0.008 0.000 0.218 37 A C 2.537 180.142 177.584 0.035 0.000 1.181 37 A CA 2.001 54.051 52.037 0.022 0.000 0.627 37 A CB -0.728 18.284 19.000 0.020 0.000 0.818 37 A HN 0.420 nan 8.150 nan 0.000 0.445 38 A N -0.386 122.448 122.820 0.023 0.000 1.898 38 A HA 0.211 4.536 4.320 0.008 0.000 0.216 38 A C 2.502 180.091 177.584 0.009 0.000 1.181 38 A CA 1.993 54.038 52.037 0.013 0.000 0.620 38 A CB -0.967 18.038 19.000 0.008 0.000 0.819 38 A HN 1.054 nan 8.150 nan 0.000 0.442 39 A N -1.375 121.455 122.820 0.018 0.000 1.898 39 A HA -0.204 4.121 4.320 0.008 0.000 0.216 39 A C 2.149 179.725 177.584 -0.014 0.000 1.181 39 A CA 1.676 53.715 52.037 0.003 0.000 0.620 39 A CB -0.956 18.050 19.000 0.011 0.000 0.819 39 A HN 0.712 nan 8.150 nan 0.000 0.442 40 H N -0.317 118.702 119.070 -0.085 0.000 2.321 40 H HA -0.177 4.383 4.556 0.008 0.000 0.300 40 H C 2.219 177.444 175.328 -0.173 0.000 1.087 40 H CA 2.136 58.106 56.048 -0.131 0.000 1.319 40 H CB -0.147 29.538 29.762 -0.128 0.000 1.379 40 H HN 0.721 nan 8.280 nan 0.000 0.501 41 Q N 0.577 120.364 119.800 -0.021 0.000 2.124 41 Q HA -0.137 4.207 4.340 0.008 0.000 0.202 41 Q C 2.483 178.426 176.000 -0.095 0.000 0.977 41 Q CA 2.284 58.042 55.803 -0.075 0.000 0.850 41 Q CB -0.056 28.663 28.738 -0.032 0.000 0.901 41 Q HN 0.481 nan 8.270 nan 0.000 0.429 42 S N -0.601 115.052 115.700 -0.077 0.000 2.423 42 S HA -0.095 4.380 4.470 0.008 0.000 0.231 42 S C 1.759 176.301 174.600 -0.096 0.000 1.014 42 S CA 0.977 59.138 58.200 -0.066 0.000 0.965 42 S CB -0.270 62.904 63.200 -0.042 0.000 0.785 42 S HN 0.480 nan 8.310 nan 0.000 0.495 43 I N 1.241 121.708 120.570 -0.172 0.000 2.429 43 I HA 0.030 4.205 4.170 0.008 0.000 0.247 43 I C 2.225 178.183 176.117 -0.265 0.000 1.099 43 I CA 0.955 62.119 61.300 -0.226 0.000 1.422 43 I CB 0.098 37.898 38.000 -0.332 0.000 1.112 43 I HN 0.393 nan 8.210 nan 0.000 0.430 44 V N -2.135 117.568 119.914 -0.352 0.000 3.605 44 V HA 0.611 4.736 4.120 0.008 0.000 0.284 44 V C 0.768 176.760 176.094 -0.171 0.000 1.386 44 V CA 0.108 62.230 62.300 -0.296 0.000 1.053 44 V CB -0.556 31.011 31.823 -0.427 0.000 0.857 44 V HN 0.453 nan 8.190 nan 0.000 0.436 45 G N 1.217 109.929 108.800 -0.147 0.000 2.730 45 G HA2 -0.011 3.953 3.960 0.008 0.000 0.686 45 G HA3 -0.011 3.953 3.960 0.008 0.000 0.686 45 G C -0.872 173.975 174.900 -0.089 0.000 1.343 45 G CA 0.008 45.060 45.100 -0.081 0.000 0.826 45 G HN 1.202 nan 8.290 nan 0.000 0.582 46 N N -0.404 118.278 118.700 -0.031 0.000 2.578 46 N HA 0.457 5.202 4.740 0.008 0.000 0.282 46 N C 0.335 175.883 175.510 0.063 0.000 1.119 46 N CA -0.758 52.304 53.050 0.019 0.000 0.948 46 N CB 1.227 39.707 38.487 -0.012 0.000 1.546 46 N HN 0.628 nan 8.380 nan 0.000 0.525 47 R N 2.480 123.038 120.500 0.097 0.000 2.549 47 R HA 0.330 4.674 4.340 0.008 0.000 0.344 47 R C -0.116 176.240 176.300 0.093 0.000 0.979 47 R CA -0.351 55.797 56.100 0.080 0.000 1.140 47 R CB 0.617 30.958 30.300 0.069 0.000 1.377 47 R HN 0.367 nan 8.270 nan 0.000 0.541 48 L N 1.874 123.166 121.223 0.114 0.000 2.500 48 L HA 0.106 4.451 4.340 0.008 0.000 0.272 48 L C 1.476 178.389 176.870 0.072 0.000 1.149 48 L CA 0.202 55.089 54.840 0.078 0.000 0.897 48 L CB 0.508 42.578 42.059 0.018 0.000 1.178 48 L HN 0.080 nan 8.230 nan 0.000 0.473 49 R N 2.861 123.421 120.500 0.100 0.000 2.096 49 R HA -0.115 4.230 4.340 0.008 0.000 0.235 49 R C 1.816 178.152 176.300 0.059 0.000 1.127 49 R CA 1.197 57.353 56.100 0.093 0.000 0.968 49 R CB -0.106 30.281 30.300 0.145 0.000 0.861 49 R HN 0.632 nan 8.270 nan 0.000 0.440 50 L N -0.169 121.082 121.223 0.047 0.000 2.291 50 L HA -0.032 4.312 4.340 0.008 0.000 0.214 50 L C 2.264 179.092 176.870 -0.069 0.000 1.120 50 L CA 0.673 55.483 54.840 -0.049 0.000 0.799 50 L CB -0.283 41.670 42.059 -0.177 0.000 0.925 50 L HN 0.216 nan 8.230 nan 0.000 0.446 51 A N -0.827 121.976 122.820 -0.029 0.000 2.218 51 A HA 0.126 4.451 4.320 0.008 0.000 0.209 51 A C 2.046 179.647 177.584 0.029 0.000 1.168 51 A CA 0.547 52.588 52.037 0.007 0.000 0.804 51 A CB -0.034 19.010 19.000 0.074 0.000 0.834 51 A HN 0.372 nan 8.150 nan 0.000 0.482 52 L N -1.393 119.844 121.223 0.022 0.000 2.500 52 L HA 0.187 4.531 4.340 0.008 0.000 0.219 52 L C 0.056 176.927 176.870 0.002 0.000 1.057 52 L CA 0.187 55.039 54.840 0.020 0.000 0.854 52 L CB 0.499 42.574 42.059 0.027 0.000 1.078 52 L HN 0.211 nan 8.230 nan 0.000 0.480 53 D N -0.804 119.591 120.400 -0.008 0.000 2.453 53 D HA 0.170 4.815 4.640 0.008 0.000 0.238 53 D C 0.606 176.888 176.300 -0.030 0.000 1.088 53 D CA -0.063 53.926 54.000 -0.019 0.000 0.854 53 D CB 1.794 42.579 40.800 -0.025 0.000 1.076 53 D HN -0.181 nan 8.370 nan 0.000 0.533 54 S N 2.673 118.357 115.700 -0.027 0.000 2.423 54 S HA -0.159 4.315 4.470 0.008 0.000 0.231 54 S C 1.378 175.955 174.600 -0.038 0.000 1.014 54 S CA 1.027 59.208 58.200 -0.032 0.000 0.965 54 S CB 0.062 63.250 63.200 -0.021 0.000 0.785 54 S HN 0.700 nan 8.310 nan 0.000 0.495 55 D N 0.949 121.328 120.400 -0.035 0.000 2.103 55 D HA -0.063 4.582 4.640 0.008 0.000 0.199 55 D C 1.915 178.186 176.300 -0.048 0.000 0.978 55 D CA 0.608 54.586 54.000 -0.037 0.000 0.829 55 D CB -0.165 40.615 40.800 -0.033 0.000 0.981 55 D HN 0.188 nan 8.370 nan 0.000 0.464 56 L N 0.239 121.431 121.223 -0.052 0.000 2.056 56 L HA -0.078 4.266 4.340 0.008 0.000 0.207 56 L C 2.355 179.183 176.870 -0.069 0.000 1.078 56 L CA 1.498 56.304 54.840 -0.057 0.000 0.749 56 L CB -0.925 41.101 42.059 -0.056 0.000 0.901 56 L HN 0.384 nan 8.230 nan 0.000 0.433 57 C N -0.487 118.761 119.300 -0.087 0.000 2.413 57 C HA -0.189 4.276 4.460 0.008 0.000 0.276 57 C C 3.020 177.917 174.990 -0.156 0.000 1.236 57 C CA 1.046 59.972 59.018 -0.153 0.000 1.735 57 C CB -1.376 26.282 27.740 -0.137 0.000 2.031 57 C HN 0.705 nan 8.230 nan 0.000 0.474 58 A N 0.229 122.992 122.820 -0.094 0.000 1.908 58 A HA 0.055 4.379 4.320 0.008 0.000 0.218 58 A C 2.470 180.014 177.584 -0.067 0.000 1.181 58 A CA 2.426 54.423 52.037 -0.068 0.000 0.627 58 A CB -1.209 17.767 19.000 -0.040 0.000 0.818 58 A HN 0.887 nan 8.150 nan 0.000 0.445 59 A N -0.847 121.934 122.820 -0.065 0.000 1.933 59 A HA 0.037 4.362 4.320 0.008 0.000 0.218 59 A C 2.241 179.782 177.584 -0.072 0.000 1.175 59 A CA 1.847 53.851 52.037 -0.056 0.000 0.628 59 A CB -0.738 18.231 19.000 -0.052 0.000 0.814 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 V N -0.195 119.656 119.914 -0.106 0.000 2.302 60 V HA -0.132 3.992 4.120 0.008 0.000 0.243 60 V C 2.837 178.798 176.094 -0.222 0.000 1.036 60 V CA 2.323 64.537 62.300 -0.144 0.000 1.020 60 V CB -0.731 31.023 31.823 -0.116 0.000 0.657 60 V HN 0.813 nan 8.190 nan 0.000 0.453 61 T N -3.151 111.202 114.554 -0.335 0.000 3.015 61 T HA 0.429 4.784 4.350 0.008 0.000 0.250 61 T C 1.144 175.845 174.700 0.000 0.000 1.057 61 T CA 0.761 62.625 62.100 -0.394 0.000 1.066 61 T CB 0.442 68.907 68.868 -0.670 0.000 0.959 61 T HN 1.085 nan 8.240 nan 0.000 0.488 65 G N 1.010 109.832 108.800 0.037 0.000 2.727 65 G HA2 0.629 4.594 3.960 0.008 0.000 0.289 65 G HA3 0.629 4.594 3.960 0.008 0.000 0.289 65 G C -3.122 171.785 174.900 0.012 0.000 1.418 65 G CA -0.868 44.245 45.100 0.023 0.000 0.818 65 G HN -0.063 nan 8.290 nan 0.000 0.486 66 P HA 0.154 nan 4.420 nan 0.000 0.270 66 P C -0.435 176.860 177.300 -0.007 0.000 1.221 66 P CA -0.373 62.718 63.100 -0.016 0.000 0.788 66 P CB 0.764 32.459 31.700 -0.009 0.000 0.904 67 L N 1.219 122.420 121.223 -0.036 0.000 2.315 67 L HA 0.413 4.758 4.340 0.008 0.000 0.283 67 L C 0.135 177.012 176.870 0.011 0.000 1.089 67 L CA -0.457 54.366 54.840 -0.028 0.000 0.833 67 L CB -0.242 41.744 42.059 -0.123 0.000 1.170 67 L HN 0.456 nan 8.230 nan 0.000 0.442 68 A N 4.106 126.958 122.820 0.055 0.000 2.522 68 A HA 0.066 4.391 4.320 0.008 0.000 0.256 68 A C -0.043 177.578 177.584 0.061 0.000 1.086 68 A CA -0.087 51.990 52.037 0.067 0.000 0.763 68 A CB -0.661 18.393 19.000 0.089 0.000 1.024 68 A HN 0.895 nan 8.150 nan 0.000 0.502 69 H N 4.801 123.849 119.070 -0.036 0.000 3.157 69 H HA 0.068 4.628 4.556 0.008 0.000 0.299 69 H C -1.272 174.040 175.328 -0.027 0.000 0.961 69 H CA -0.160 55.856 56.048 -0.053 0.000 1.428 69 H CB 0.822 30.531 29.762 -0.088 0.000 1.459 69 H HN 0.425 nan 8.280 nan 0.000 0.566 70 P HA -0.162 nan 4.420 nan 0.000 0.218 70 P C 1.382 178.841 177.300 0.264 0.000 1.148 70 P CA 1.800 64.902 63.100 0.002 0.000 0.822 70 P CB 0.011 31.592 31.700 -0.197 0.000 0.784 71 G N 0.251 109.215 108.800 0.273 0.000 2.408 71 G HA2 -0.208 3.756 3.960 0.008 0.000 0.217 71 G HA3 -0.208 3.756 3.960 0.008 0.000 0.217 71 G C 1.514 176.478 174.900 0.108 0.000 1.150 71 G CA 0.482 45.759 45.100 0.296 0.000 0.776 71 G HN 0.254 nan 8.290 nan 0.000 0.542 72 L N 0.982 122.105 121.223 -0.167 0.000 2.017 72 L HA -0.013 4.332 4.340 0.008 0.000 0.208 72 L C 2.856 179.688 176.870 -0.063 0.000 1.073 72 L CA 1.539 56.091 54.840 -0.480 0.000 0.745 72 L CB -0.610 41.130 42.059 -0.533 0.000 0.894 72 L HN 0.063 nan 8.230 nan 0.000 0.432 73 V N -0.806 119.153 119.914 0.075 0.000 2.287 73 V HA -0.380 3.745 4.120 0.008 0.000 0.248 73 V C 2.665 178.823 176.094 0.107 0.000 1.053 73 V CA 2.025 64.412 62.300 0.145 0.000 1.027 73 V CB -1.046 30.973 31.823 0.327 0.000 0.646 73 V HN 0.674 nan 8.190 nan 0.000 0.447 74 C N -0.034 119.353 119.300 0.146 0.000 2.429 74 C HA -0.155 4.310 4.460 0.008 0.000 0.277 74 C C 2.544 177.556 174.990 0.035 0.000 1.262 74 C CA 0.909 59.937 59.018 0.016 0.000 1.733 74 C CB -1.096 26.762 27.740 0.197 0.000 2.010 74 C HN 0.600 nan 8.230 nan 0.000 0.483 75 D N 0.534 121.002 120.400 0.114 0.000 2.144 75 D HA -0.089 4.555 4.640 0.008 0.000 0.200 75 D C 2.195 178.537 176.300 0.070 0.000 0.978 75 D CA 0.983 55.082 54.000 0.165 0.000 0.833 75 D CB -0.404 40.551 40.800 0.259 0.000 0.961 75 D HN 0.283 nan 8.370 nan 0.000 0.470 76 V N 1.429 121.369 119.914 0.044 0.000 2.295 76 V HA -0.232 3.893 4.120 0.008 0.000 0.246 76 V C 2.542 178.654 176.094 0.030 0.000 1.049 76 V CA 1.816 64.126 62.300 0.017 0.000 1.024 76 V CB -0.768 31.058 31.823 0.004 0.000 0.648 76 V HN 0.177 nan 8.190 nan 0.000 0.447 77 A N -0.171 122.683 122.820 0.056 0.000 1.902 77 A HA -0.176 4.149 4.320 0.008 0.000 0.217 77 A C 2.167 179.882 177.584 0.218 0.000 1.181 77 A CA 1.990 54.106 52.037 0.132 0.000 0.623 77 A CB -0.529 18.568 19.000 0.162 0.000 0.818 77 A HN 0.522 nan 8.150 nan 0.000 0.443 78 I N -0.527 120.164 120.570 0.201 0.000 2.286 78 I HA -0.139 4.036 4.170 0.008 0.000 0.245 78 I C 2.718 178.894 176.117 0.099 0.000 1.104 78 I CA 1.022 62.470 61.300 0.247 0.000 1.397 78 I CB -0.627 37.518 38.000 0.241 0.000 1.072 78 I HN 0.381 nan 8.210 nan 0.000 0.417 79 G N 0.017 108.815 108.800 -0.003 0.000 2.418 79 G HA2 -0.260 3.705 3.960 0.008 0.000 0.217 79 G HA3 -0.260 3.705 3.960 0.008 0.000 0.217 79 G C 1.546 176.420 174.900 -0.043 0.000 1.158 79 G CA 0.462 45.517 45.100 -0.075 0.000 0.771 79 G HN 0.380 nan 8.290 nan 0.000 0.545 80 Q N 0.545 120.330 119.800 -0.025 0.000 2.096 80 Q HA -0.192 4.153 4.340 0.008 0.000 0.208 80 Q C 2.889 178.837 176.000 -0.087 0.000 0.993 80 Q CA 1.985 57.761 55.803 -0.046 0.000 0.862 80 Q CB -0.291 28.432 28.738 -0.025 0.000 0.915 80 Q HN 0.646 nan 8.270 nan 0.000 0.416 81 S N -0.146 115.513 115.700 -0.067 0.000 2.555 81 S HA -0.081 4.393 4.470 0.008 0.000 0.230 81 S C 1.784 176.278 174.600 -0.177 0.000 0.978 81 S CA 1.149 59.268 58.200 -0.135 0.000 0.934 81 S CB -0.433 62.711 63.200 -0.093 0.000 0.766 81 S HN 0.495 nan 8.310 nan 0.000 0.533 82 T N -0.326 114.156 114.554 -0.119 0.000 3.118 82 T HA 0.218 4.573 4.350 0.008 0.000 0.260 82 T C 1.547 176.140 174.700 -0.180 0.000 1.139 82 T CA 0.228 62.255 62.100 -0.120 0.000 1.085 82 T CB -0.584 68.255 68.868 -0.048 0.000 0.934 82 T HN 0.367 nan 8.240 nan 0.000 0.518 83 L N 0.661 121.749 121.223 -0.225 0.000 2.021 83 L HA -0.173 4.171 4.340 0.008 0.000 0.215 83 L C 3.045 179.704 176.870 -0.352 0.000 1.074 83 L CA 1.897 56.588 54.840 -0.249 0.000 0.760 83 L CB -0.732 41.121 42.059 -0.344 0.000 0.889 83 L HN 0.467 nan 8.230 nan 0.000 0.433 84 A N -1.315 121.115 122.820 -0.650 0.000 2.015 84 A HA -0.143 4.182 4.320 0.008 0.000 0.219 84 A C 1.746 179.061 177.584 -0.448 0.000 1.163 84 A CA 1.762 53.245 52.037 -0.923 0.000 0.646 84 A CB -0.551 17.599 19.000 -1.416 0.000 0.806 84 A HN 0.558 nan 8.150 nan 0.000 0.448 85 T N -3.640 110.730 114.554 -0.307 0.000 3.293 85 T HA 0.317 4.672 4.350 0.008 0.000 0.276 85 T C 0.879 175.491 174.700 -0.146 0.000 1.003 85 T CA -0.065 61.919 62.100 -0.194 0.000 0.916 85 T CB 0.225 69.000 68.868 -0.155 0.000 1.134 85 T HN 0.458 nan 8.240 nan 0.000 0.530 86 Q N 1.181 120.894 119.800 -0.145 0.000 2.181 86 Q HA -0.024 4.321 4.340 0.008 0.000 0.205 86 Q C 2.082 178.010 176.000 -0.120 0.000 0.980 86 Q CA 1.353 57.087 55.803 -0.115 0.000 0.862 86 Q CB -0.145 28.530 28.738 -0.104 0.000 0.905 86 Q HN 0.518 nan 8.270 nan 0.000 0.429 87 R N 0.171 120.590 120.500 -0.134 0.000 2.313 87 R HA 0.119 4.464 4.340 0.008 0.000 0.199 87 R C 0.150 176.394 176.300 -0.092 0.000 0.958 87 R CA -0.250 55.777 56.100 -0.122 0.000 1.047 87 R CB 0.195 30.400 30.300 -0.159 0.000 0.955 87 R HN 0.043 nan 8.270 nan 0.000 0.481 88 V N 2.057 121.908 119.914 -0.104 0.000 2.752 88 V HA -0.182 3.943 4.120 0.008 0.000 0.306 88 V C 0.944 176.984 176.094 -0.090 0.000 1.099 88 V CA 1.145 63.386 62.300 -0.097 0.000 1.240 88 V CB 0.710 32.469 31.823 -0.106 0.000 0.887 88 V HN 0.316 nan 8.190 nan 0.000 0.499 89 K N 4.586 124.941 120.400 -0.075 0.000 2.202 89 K HA 0.476 4.800 4.320 0.008 0.000 0.201 89 K C 0.263 176.823 176.600 -0.067 0.000 1.051 89 K CA 0.983 57.233 56.287 -0.062 0.000 0.977 89 K CB 0.512 32.983 32.500 -0.049 0.000 0.792 89 K HN 0.795 nan 8.250 nan 0.000 0.469 90 A N 1.065 123.831 122.820 -0.090 0.000 2.577 90 A HA 0.352 4.676 4.320 0.008 0.000 0.297 90 A C -1.625 175.857 177.584 -0.169 0.000 1.060 90 A CA -0.920 51.050 52.037 -0.111 0.000 0.697 90 A CB 0.936 19.881 19.000 -0.091 0.000 1.281 90 A HN 0.026 nan 8.150 nan 0.000 0.402 91 N N 1.905 120.455 118.700 -0.250 0.000 2.434 91 N HA 0.338 5.082 4.740 0.008 0.000 0.272 91 N C 0.903 176.166 175.510 -0.411 0.000 1.040 91 N CA -0.326 52.491 53.050 -0.387 0.000 0.956 91 N CB 1.508 39.635 38.487 -0.600 0.000 1.108 91 N HN 0.634 nan 8.380 nan 0.000 0.481 92 L N 1.880 122.904 121.223 -0.332 0.000 2.240 92 L HA 0.108 4.453 4.340 0.008 0.000 0.211 92 L C 0.108 177.040 176.870 0.104 0.000 1.106 92 L CA 0.863 55.628 54.840 -0.125 0.000 0.793 92 L CB -0.385 41.633 42.059 -0.069 0.000 0.927 92 L HN 0.496 nan 8.230 nan 0.000 0.446 93 F N -3.393 116.513 119.950 -0.073 0.000 2.744 93 F HA 0.521 5.052 4.527 0.006 0.000 0.311 93 F C -1.475 174.287 175.800 -0.062 0.000 1.144 93 F CA -2.022 56.025 58.000 0.078 0.000 0.938 93 F CB 0.523 39.611 39.000 0.145 0.000 1.292 93 F HN -0.263 nan 8.300 nan 0.000 0.444 94 Y N 1.282 121.933 120.300 0.585 0.000 2.377 94 Y HA 0.773 5.328 4.550 0.010 0.000 0.339 94 Y C 0.021 176.151 175.900 0.383 0.000 1.011 94 Y CA -0.840 57.505 58.100 0.408 0.000 1.093 94 Y CB 2.013 40.638 38.460 0.275 0.000 1.201 94 Y HN 0.817 nan 8.280 nan 0.000 0.455 95 R N 0.691 121.489 120.500 0.497 0.000 2.651 95 R HA 0.542 4.887 4.340 0.008 0.000 0.278 95 R C 0.130 176.590 176.300 0.266 0.000 1.010 95 R CA -0.117 56.188 56.100 0.343 0.000 0.896 95 R CB 1.795 32.311 30.300 0.360 0.000 1.211 95 R HN 0.948 nan 8.270 nan 0.000 0.456 96 G N 2.864 111.745 108.800 0.135 0.000 2.176 96 G HA2 -0.245 3.720 3.960 0.008 0.000 0.252 96 G HA3 -0.245 3.720 3.960 0.008 0.000 0.252 96 G C -0.499 174.423 174.900 0.036 0.000 1.024 96 G CA 0.205 45.385 45.100 0.133 0.000 0.755 96 G HN 0.352 nan 8.290 nan 0.000 0.507 97 L N 0.123 121.210 121.223 -0.226 0.000 2.418 97 L HA 0.598 4.942 4.340 0.008 0.000 0.274 97 L C 0.808 177.510 176.870 -0.281 0.000 1.135 97 L CA 0.394 54.951 54.840 -0.470 0.000 0.870 97 L CB 0.997 42.365 42.059 -1.153 0.000 1.154 97 L HN 0.403 nan 8.230 nan 0.000 0.462 98 R N 2.935 123.309 120.500 -0.209 0.000 2.564 98 R HA 0.470 4.815 4.340 0.008 0.000 0.284 98 R C -1.300 174.852 176.300 -0.246 0.000 1.031 98 R CA -0.622 55.389 56.100 -0.149 0.000 0.904 98 R CB 0.970 31.203 30.300 -0.111 0.000 1.199 98 R HN 0.249 nan 8.270 nan 0.000 0.443 99 F N 3.875 123.697 119.950 -0.213 0.000 2.504 99 F HA 0.168 4.700 4.527 0.008 0.000 0.369 99 F C 1.504 177.065 175.800 -0.398 0.000 1.082 99 F CA 0.314 58.099 58.000 -0.358 0.000 1.216 99 F CB 0.919 39.416 39.000 -0.838 0.000 1.108 99 F HN 0.560 nan 8.300 nan 0.000 0.554 100 H N 2.885 121.882 119.070 -0.122 0.000 2.562 100 H HA 0.145 4.706 4.556 0.008 0.000 0.267 100 H C 0.479 175.748 175.328 -0.098 0.000 0.959 100 H CA 0.414 56.410 56.048 -0.086 0.000 1.204 100 H CB 0.527 30.257 29.762 -0.054 0.000 1.430 100 H HN 0.550 nan 8.280 nan 0.000 0.545 101 R N -0.985 119.482 120.500 -0.055 0.000 2.728 101 R HA 0.279 4.624 4.340 0.008 0.000 0.274 101 R C -2.081 174.082 176.300 -0.228 0.000 1.030 101 R CA -0.751 55.307 56.100 -0.070 0.000 0.876 101 R CB 0.717 31.063 30.300 0.076 0.000 1.259 101 R HN -0.182 nan 8.270 nan 0.000 0.468 102 F N 1.486 121.556 119.950 0.201 0.000 2.347 102 F HA 0.437 4.969 4.527 0.008 0.000 0.366 102 F C -1.906 174.006 175.800 0.187 0.000 1.107 102 F CA -2.031 56.066 58.000 0.162 0.000 1.058 102 F CB 1.735 40.842 39.000 0.177 0.000 1.236 102 F HN 0.314 nan 8.300 nan 0.000 0.456 103 P HA 0.206 nan 4.420 nan 0.000 0.269 103 P C -0.735 176.679 177.300 0.189 0.000 1.215 103 P CA -0.287 62.935 63.100 0.205 0.000 0.780 103 P CB 0.756 32.553 31.700 0.162 0.000 0.898 104 A N 2.110 125.016 122.820 0.143 0.000 2.295 104 A HA 0.405 4.730 4.320 0.008 0.000 0.318 104 A C -0.146 177.482 177.584 0.073 0.000 1.134 104 A CA -0.729 51.370 52.037 0.103 0.000 0.827 104 A CB 0.373 19.428 19.000 0.091 0.000 1.136 104 A HN 0.380 nan 8.150 nan 0.000 0.493 105 V N 1.418 121.364 119.914 0.053 0.000 2.752 105 V HA 0.279 4.404 4.120 0.008 0.000 0.306 105 V C 1.705 177.820 176.094 0.035 0.000 1.099 105 V CA 2.271 64.593 62.300 0.036 0.000 1.240 105 V CB 0.029 31.867 31.823 0.026 0.000 0.887 105 V HN 2.034 nan 8.190 nan 0.000 0.499 106 G N 3.604 112.420 108.800 0.027 0.000 2.241 106 G HA2 -0.196 3.769 3.960 0.008 0.000 0.244 106 G HA3 -0.196 3.769 3.960 0.008 0.000 0.244 106 G C -0.039 174.878 174.900 0.029 0.000 0.998 106 G CA 0.119 45.235 45.100 0.026 0.000 0.621 106 G HN 0.693 nan 8.290 nan 0.000 0.519 107 D N 1.173 121.595 120.400 0.037 0.000 2.339 107 D HA 0.555 5.200 4.640 0.008 0.000 0.245 107 D C 0.393 176.695 176.300 0.003 0.000 1.115 107 D CA 0.672 54.697 54.000 0.041 0.000 0.917 107 D CB 1.069 41.907 40.800 0.063 0.000 1.192 107 D HN 0.106 nan 8.370 nan 0.000 0.428 108 T N 1.534 116.078 114.554 -0.017 0.000 2.797 108 T HA 0.481 4.836 4.350 0.008 0.000 0.279 108 T C 0.068 174.603 174.700 -0.275 0.000 0.991 108 T CA -0.661 61.342 62.100 -0.161 0.000 0.979 108 T CB 0.689 69.453 68.868 -0.172 0.000 0.943 108 T HN 0.059 nan 8.240 nan 0.000 0.444 109 L N 3.493 124.507 121.223 -0.348 0.000 2.309 109 L HA 0.597 4.941 4.340 0.008 0.000 0.282 109 L C -1.136 175.463 176.870 -0.452 0.000 1.036 109 L CA -0.987 53.705 54.840 -0.246 0.000 0.806 109 L CB 0.964 42.968 42.059 -0.091 0.000 1.220 109 L HN 0.667 nan 8.230 nan 0.000 0.429 110 Y N 0.315 120.624 120.300 0.015 0.000 2.406 110 Y HA 0.429 4.984 4.550 0.008 0.000 0.340 110 Y C -0.029 175.865 175.900 -0.010 0.000 0.975 110 Y CA -0.710 57.391 58.100 0.003 0.000 1.056 110 Y CB 2.503 40.965 38.460 0.002 0.000 1.210 110 Y HN 0.379 nan 8.280 nan 0.000 0.448 111 T N 4.120 118.739 114.554 0.109 0.000 2.812 111 T HA 0.411 4.765 4.350 0.008 0.000 0.282 111 T C -0.784 173.905 174.700 -0.018 0.000 0.990 111 T CA -0.878 61.240 62.100 0.030 0.000 0.960 111 T CB 1.102 69.978 68.868 0.014 0.000 0.948 111 T HN 0.555 nan 8.240 nan 0.000 0.438 112 R N 2.169 122.638 120.500 -0.052 0.000 2.407 112 R HA 0.581 4.925 4.340 0.008 0.000 0.303 112 R C -1.052 175.171 176.300 -0.129 0.000 0.981 112 R CA -0.357 55.699 56.100 -0.073 0.000 0.905 112 R CB 0.787 31.052 30.300 -0.059 0.000 1.099 112 R HN 0.534 nan 8.270 nan 0.000 0.459 113 T N 3.800 118.296 114.554 -0.098 0.000 2.786 113 T HA 0.198 4.552 4.350 0.008 0.000 0.283 113 T C -1.015 173.691 174.700 0.011 0.000 0.992 113 T CA -0.533 61.498 62.100 -0.116 0.000 0.954 113 T CB 1.222 69.982 68.868 -0.180 0.000 0.934 113 T HN 0.606 nan 8.240 nan 0.000 0.440 114 E N 2.765 122.938 120.200 -0.045 0.000 2.183 114 E HA 0.466 4.821 4.350 0.008 0.000 0.271 114 E C -0.792 175.825 176.600 0.029 0.000 0.919 114 E CA -0.783 55.625 56.400 0.013 0.000 0.781 114 E CB 1.223 30.907 29.700 -0.027 0.000 1.140 114 E HN 0.307 nan 8.360 nan 0.000 0.402 115 V N 5.471 125.433 119.914 0.080 0.000 2.415 115 V HA -0.007 4.118 4.120 0.008 0.000 0.267 115 V C 1.061 177.185 176.094 0.051 0.000 1.042 115 V CA 0.021 62.361 62.300 0.066 0.000 1.000 115 V CB 0.916 32.786 31.823 0.078 0.000 1.015 115 V HN 0.687 nan 8.190 nan 0.000 0.478 116 V N 4.218 124.171 119.914 0.065 0.000 3.052 116 V HA 0.357 4.482 4.120 0.008 0.000 0.254 116 V C 1.110 177.245 176.094 0.069 0.000 1.100 116 V CA 1.521 63.871 62.300 0.084 0.000 1.112 116 V CB 0.222 32.138 31.823 0.155 0.000 0.738 116 V HN 0.996 nan 8.190 nan 0.000 0.469 117 G N -0.623 108.217 108.800 0.068 0.000 2.616 117 G HA2 0.576 4.541 3.960 0.008 0.000 0.294 117 G HA3 0.576 4.541 3.960 0.008 0.000 0.294 117 G C -1.870 173.084 174.900 0.090 0.000 1.489 117 G CA -0.529 44.614 45.100 0.071 0.000 0.836 117 G HN 0.015 nan 8.290 nan 0.000 0.527 118 L N 0.620 121.912 121.223 0.115 0.000 2.431 118 L HA 0.742 5.087 4.340 0.008 0.000 0.266 118 L C -0.239 176.799 176.870 0.281 0.000 0.978 118 L CA -0.885 54.082 54.840 0.211 0.000 0.822 118 L CB 2.863 44.953 42.059 0.050 0.000 1.310 118 L HN 0.602 nan 8.230 nan 0.000 0.409 119 R N 2.437 123.150 120.500 0.355 0.000 2.510 119 R HA 0.662 5.007 4.340 0.008 0.000 0.294 119 R C -0.773 175.561 176.300 0.056 0.000 1.056 119 R CA -0.440 55.791 56.100 0.217 0.000 0.918 119 R CB 1.859 32.219 30.300 0.100 0.000 1.187 119 R HN 0.755 nan 8.270 nan 0.000 0.437 120 A N 3.982 126.886 122.820 0.140 0.000 2.511 120 A HA 0.157 4.482 4.320 0.008 0.000 0.242 120 A C -0.229 177.299 177.584 -0.094 0.000 1.069 120 A CA -0.157 51.823 52.037 -0.096 0.000 0.763 120 A CB 0.185 19.402 19.000 0.363 0.000 1.001 120 A HN 0.772 nan 8.150 nan 0.000 0.498 121 N N 1.125 119.709 118.700 -0.194 0.000 2.525 121 N HA 0.161 4.906 4.740 0.008 0.000 0.271 121 N C -0.004 175.515 175.510 0.014 0.000 1.194 121 N CA 0.064 53.063 53.050 -0.086 0.000 0.964 121 N CB 0.982 39.396 38.487 -0.121 0.000 1.126 121 N HN 0.595 nan 8.380 nan 0.000 0.452 122 S N 2.175 117.885 115.700 0.017 0.000 2.546 122 S HA 0.114 4.589 4.470 0.008 0.000 0.290 122 S C -2.007 172.612 174.600 0.033 0.000 1.290 122 S CA -0.678 57.541 58.200 0.031 0.000 1.069 122 S CB 0.059 63.270 63.200 0.019 0.000 0.846 122 S HN 0.353 nan 8.310 nan 0.000 0.495 123 P HA 0.192 nan 4.420 nan 0.000 0.266 123 P C -0.585 176.728 177.300 0.022 0.000 1.195 123 P CA -0.002 63.119 63.100 0.036 0.000 0.768 123 P CB 0.413 32.125 31.700 0.020 0.000 0.838 124 K N 2.927 123.340 120.400 0.021 0.000 2.513 124 K HA 0.410 4.735 4.320 0.008 0.000 0.251 124 K C -2.763 173.846 176.600 0.015 0.000 0.939 124 K CA -1.900 54.396 56.287 0.015 0.000 0.793 124 K CB 1.820 34.328 32.500 0.012 0.000 1.241 124 K HN 0.206 nan 8.250 nan 0.000 0.431 125 P HA 0.098 nan 4.420 nan 0.000 0.268 125 P C 0.787 178.095 177.300 0.014 0.000 1.205 125 P CA 0.532 63.639 63.100 0.012 0.000 0.771 125 P CB 0.529 32.235 31.700 0.009 0.000 0.858 126 G N 1.034 109.843 108.800 0.015 0.000 2.205 126 G HA2 -0.216 3.749 3.960 0.008 0.000 0.261 126 G HA3 -0.216 3.749 3.960 0.008 0.000 0.261 126 G C 0.212 175.122 174.900 0.017 0.000 0.980 126 G CA -0.225 44.884 45.100 0.016 0.000 0.632 126 G HN 0.548 nan 8.290 nan 0.000 0.533 127 R N 0.556 121.067 120.500 0.018 0.000 2.540 127 R HA 0.767 5.112 4.340 0.008 0.000 0.287 127 R C 0.568 176.882 176.300 0.023 0.000 0.980 127 R CA -0.114 55.996 56.100 0.017 0.000 0.966 127 R CB 1.049 31.357 30.300 0.012 0.000 1.106 127 R HN 0.674 nan 8.270 nan 0.000 0.480 128 A N 4.132 126.963 122.820 0.019 0.000 2.462 128 A HA 0.362 4.687 4.320 0.008 0.000 0.243 128 A C -1.902 175.700 177.584 0.029 0.000 1.076 128 A CA -0.981 51.071 52.037 0.025 0.000 0.773 128 A CB -0.448 18.561 19.000 0.015 0.000 1.010 128 A HN 0.375 nan 8.150 nan 0.000 0.493 129 P HA 0.256 nan 4.420 nan 0.000 0.264 129 P C -0.084 177.190 177.300 -0.043 0.000 1.193 129 P CA 0.498 63.673 63.100 0.125 0.000 0.763 129 P CB 0.710 32.603 31.700 0.322 0.000 0.810 130 T N -0.027 114.435 114.554 -0.154 0.000 2.816 130 T HA 0.820 5.175 4.350 0.008 0.000 0.299 130 T C -0.474 173.823 174.700 -0.671 0.000 1.230 130 T CA -0.877 61.022 62.100 -0.334 0.000 1.007 130 T CB 1.963 70.706 68.868 -0.209 0.000 1.289 130 T HN 0.409 nan 8.240 nan 0.000 0.508 131 G N -0.102 108.076 108.800 -1.038 0.000 2.695 131 G HA2 0.661 4.626 3.960 0.008 0.000 0.290 131 G HA3 0.661 4.626 3.960 0.008 0.000 0.290 131 G C -1.751 172.693 174.900 -0.759 0.000 1.410 131 G CA -1.133 42.979 45.100 -1.646 0.000 0.844 131 G HN 0.873 nan 8.290 nan 0.000 0.478 132 L N 0.427 121.420 121.223 -0.384 0.000 2.317 132 L HA 0.734 5.079 4.340 0.008 0.000 0.281 132 L C 0.305 177.274 176.870 0.165 0.000 1.024 132 L CA -0.985 53.816 54.840 -0.065 0.000 0.810 132 L CB 2.041 44.062 42.059 -0.063 0.000 1.240 132 L HN 0.645 nan 8.230 nan 0.000 0.427 133 A N 1.747 124.628 122.820 0.102 0.000 2.304 133 A HA 0.705 5.030 4.320 0.008 0.000 0.314 133 A C 0.109 177.699 177.584 0.008 0.000 1.187 133 A CA -0.443 51.654 52.037 0.100 0.000 0.810 133 A CB 1.176 20.221 19.000 0.074 0.000 1.183 133 A HN 0.775 nan 8.150 nan 0.000 0.487 134 G N 1.745 110.567 108.800 0.037 0.000 2.349 134 G HA2 0.532 4.496 3.960 0.008 0.000 0.281 134 G HA3 0.532 4.496 3.960 0.008 0.000 0.281 134 G C -0.514 174.417 174.900 0.051 0.000 1.182 134 G CA -0.240 44.883 45.100 0.039 0.000 0.899 134 G HN 0.675 nan 8.290 nan 0.000 0.455 135 L N 2.336 123.577 121.223 0.029 0.000 2.362 135 L HA 0.608 4.953 4.340 0.008 0.000 0.275 135 L C 0.537 177.358 176.870 -0.082 0.000 0.998 135 L CA -0.969 53.850 54.840 -0.036 0.000 0.820 135 L CB 2.216 44.205 42.059 -0.116 0.000 1.270 135 L HN 0.561 nan 8.230 nan 0.000 0.415 139 T N 4.447 118.994 114.554 -0.013 0.000 2.779 139 T HA 0.771 5.126 4.350 0.008 0.000 0.280 139 T C 0.309 175.031 174.700 0.037 0.000 0.987 139 T CA -0.696 61.431 62.100 0.046 0.000 0.966 139 T CB 0.445 69.370 68.868 0.096 0.000 0.933 139 T HN 0.678 nan 8.240 nan 0.000 0.442 140 I N 0.216 120.836 120.570 0.084 0.000 3.067 140 I HA 0.841 5.016 4.170 0.008 0.000 0.312 140 I C -0.637 175.591 176.117 0.185 0.000 1.073 140 I CA -1.293 60.066 61.300 0.098 0.000 1.016 140 I CB 2.174 40.214 38.000 0.067 0.000 1.227 140 I HN 0.461 nan 8.210 nan 0.000 0.456 141 D N 2.011 122.510 120.400 0.164 0.000 2.529 141 D HA 0.253 4.898 4.640 0.008 0.000 0.273 141 D C 0.841 177.307 176.300 0.276 0.000 1.197 141 D CA -0.604 53.524 54.000 0.213 0.000 1.070 141 D CB 0.727 41.605 40.800 0.129 0.000 1.134 141 D HN 0.615 nan 8.370 nan 0.000 0.590 142 R N -0.979 119.696 120.500 0.291 0.000 2.148 142 R HA -0.008 4.337 4.340 0.008 0.000 0.227 142 R C 1.346 177.699 176.300 0.089 0.000 1.103 142 R CA 1.544 57.783 56.100 0.231 0.000 0.983 142 R CB -1.025 29.414 30.300 0.232 0.000 0.874 142 R HN 0.543 nan 8.270 nan 0.000 0.451 143 T N 0.542 115.146 114.554 0.083 0.000 3.215 143 T HA 0.016 4.371 4.350 0.008 0.000 0.254 143 T C -0.093 174.626 174.700 0.031 0.000 1.149 143 T CA 0.806 62.934 62.100 0.048 0.000 1.042 143 T CB -0.321 68.578 68.868 0.051 0.000 0.966 143 T HN 0.377 nan 8.240 nan 0.000 0.534 144 D N 0.963 121.382 120.400 0.031 0.000 3.041 144 D HA -0.153 4.492 4.640 0.008 0.000 0.220 144 D C 0.003 176.311 176.300 0.013 0.000 1.157 144 D CA 0.608 54.613 54.000 0.008 0.000 0.876 144 D CB -0.863 39.928 40.800 -0.014 0.000 1.107 144 D HN 0.443 nan 8.370 nan 0.000 0.422 145 R N -0.112 120.408 120.500 0.032 0.000 2.404 145 R HA 0.552 4.897 4.340 0.008 0.000 0.291 145 R C 0.042 176.351 176.300 0.016 0.000 1.025 145 R CA -1.000 55.115 56.100 0.025 0.000 0.991 145 R CB 0.949 31.275 30.300 0.043 0.000 1.053 145 R HN 0.101 nan 8.270 nan 0.000 0.479 146 L N 3.161 124.371 121.223 -0.021 0.000 2.410 146 L HA 0.029 4.374 4.340 0.008 0.000 0.273 146 L C 0.287 177.147 176.870 -0.016 0.000 1.152 146 L CA 0.597 55.390 54.840 -0.079 0.000 0.855 146 L CB 1.180 43.100 42.059 -0.231 0.000 1.129 146 L HN 0.581 nan 8.230 nan 0.000 0.463 147 V N 4.934 124.842 119.914 -0.008 0.000 2.721 147 V HA 0.252 4.377 4.120 0.008 0.000 0.236 147 V C 0.479 176.573 176.094 0.000 0.000 1.116 147 V CA 0.276 62.598 62.300 0.037 0.000 1.148 147 V CB 0.010 31.869 31.823 0.059 0.000 0.886 147 V HN 0.586 nan 8.190 nan 0.000 0.490 148 L N 0.345 121.546 121.223 -0.036 0.000 2.409 148 L HA 0.650 4.994 4.340 0.008 0.000 0.262 148 L C -1.689 175.198 176.870 0.028 0.000 0.992 148 L CA -0.403 54.420 54.840 -0.028 0.000 0.817 148 L CB 2.407 44.405 42.059 -0.102 0.000 1.350 148 L HN 0.116 nan 8.230 nan 0.000 0.411 149 D N 1.922 122.366 120.400 0.073 0.000 2.323 149 D HA 0.465 5.110 4.640 0.008 0.000 0.242 149 D C -1.307 174.983 176.300 -0.017 0.000 1.347 149 D CA -0.127 53.841 54.000 -0.053 0.000 0.988 149 D CB 0.836 41.542 40.800 -0.158 0.000 1.314 149 D HN 0.266 nan 8.370 nan 0.000 0.564 150 F N 0.666 120.409 119.950 -0.345 0.000 2.706 150 F HA 0.792 5.323 4.527 0.007 0.000 0.328 150 F C -1.648 173.872 175.800 -0.466 0.000 1.123 150 F CA -1.048 56.789 58.000 -0.272 0.000 0.978 150 F CB 1.260 40.125 39.000 -0.224 0.000 1.404 150 F HN 0.008 nan 8.300 nan 0.000 0.497 151 Y N 0.152 120.535 120.300 0.138 0.000 2.553 151 Y HA 0.723 5.278 4.550 0.010 0.000 0.347 151 Y C -0.517 175.487 175.900 0.173 0.000 1.019 151 Y CA -1.137 56.999 58.100 0.060 0.000 1.032 151 Y CB 2.350 40.895 38.460 0.140 0.000 1.284 151 Y HN 0.802 nan 8.280 nan 0.000 0.466 152 R N 0.253 120.854 120.500 0.168 0.000 2.764 152 R HA 0.815 5.160 4.340 0.008 0.000 0.270 152 R C -2.033 174.089 176.300 -0.297 0.000 1.014 152 R CA -0.811 55.264 56.100 -0.041 0.000 0.904 152 R CB 1.467 31.774 30.300 0.011 0.000 1.236 152 R HN 0.737 nan 8.270 nan 0.000 0.466 153 C N 2.152 121.039 119.300 -0.688 0.000 2.321 153 C HA 0.840 5.305 4.460 0.008 0.000 0.323 153 C C 0.226 174.962 174.990 -0.423 0.000 1.191 153 C CA 0.045 58.684 59.018 -0.631 0.000 1.455 153 C CB -0.171 26.904 27.740 -1.107 0.000 2.083 153 C HN 0.860 nan 8.230 nan 0.000 0.442 157 P HA 0.215 nan 4.420 nan 0.000 0.271 157 P C -0.812 176.532 177.300 0.073 0.000 1.218 157 P CA -0.236 62.889 63.100 0.040 0.000 0.780 157 P CB 1.203 32.980 31.700 0.129 0.000 0.901 158 A N 2.754 125.505 122.820 -0.114 0.000 2.304 158 A HA 0.458 4.782 4.320 0.008 0.000 0.271 158 A C 0.726 178.096 177.584 -0.358 0.000 1.091 158 A CA -0.280 51.590 52.037 -0.278 0.000 0.812 158 A CB -0.297 18.323 19.000 -0.633 0.000 1.056 158 A HN 0.647 nan 8.150 nan 0.000 0.489 159 S N 1.128 116.479 115.700 -0.582 0.000 2.576 159 S HA 0.214 4.688 4.470 0.008 0.000 0.272 159 S C -1.917 172.430 174.600 -0.421 0.000 1.352 159 S CA -0.351 57.203 58.200 -1.076 0.000 1.021 159 S CB 0.058 62.874 63.200 -0.640 0.000 0.887 159 S HN 0.455 nan 8.310 nan 0.000 0.542 160 P HA 0.005 nan 4.420 nan 0.000 0.220 160 P C 0.460 177.745 177.300 -0.025 0.000 1.148 160 P CA 1.210 64.234 63.100 -0.126 0.000 0.803 160 P CB -0.001 31.646 31.700 -0.088 0.000 0.782 161 D N -2.990 117.404 120.400 -0.009 0.000 2.395 161 D HA 0.017 4.662 4.640 0.008 0.000 0.213 161 D C -0.167 176.189 176.300 0.093 0.000 1.110 161 D CA -0.629 53.390 54.000 0.031 0.000 0.835 161 D CB -0.284 40.525 40.800 0.016 0.000 0.965 161 D HN -0.060 nan 8.370 nan 0.000 0.505 162 W N 2.258 123.516 121.300 -0.071 0.000 2.314 162 W HA 0.073 4.736 4.660 0.005 0.000 0.339 162 W C -0.219 176.293 176.519 -0.012 0.000 1.293 162 W CA -0.089 57.237 57.345 -0.032 0.000 1.288 162 W CB 0.456 29.905 29.460 -0.018 0.000 1.186 162 W HN -0.200 nan 8.180 nan 0.000 0.566 163 K N 8.132 128.243 120.400 -0.482 0.000 2.250 163 K HA 0.220 4.545 4.320 0.008 0.000 0.280 163 K C -2.008 173.873 176.600 -1.198 0.000 1.098 163 K CA -1.465 54.466 56.287 -0.594 0.000 0.916 163 K CB 0.279 32.579 32.500 -0.332 0.000 1.209 163 K HN 0.162 nan 8.250 nan 0.000 0.461 164 P HA 0.086 nan 4.420 nan 0.000 0.267 164 P C -0.050 176.822 177.300 -0.713 0.000 1.200 164 P CA -0.192 62.081 63.100 -1.379 0.000 0.772 164 P CB 1.087 32.450 31.700 -0.561 0.000 0.855 165 G N -0.481 108.044 108.800 -0.459 0.000 2.489 165 G HA2 0.468 4.433 3.960 0.008 0.000 0.305 165 G HA3 0.468 4.433 3.960 0.008 0.000 0.305 165 G C -0.687 174.242 174.900 0.049 0.000 1.311 165 G CA -0.024 44.992 45.100 -0.141 0.000 0.813 165 G HN 0.363 nan 8.290 nan 0.000 0.480 166 A N -1.059 121.800 122.820 0.065 0.000 2.390 166 A HA 0.560 4.885 4.320 0.008 0.000 0.232 166 A C 0.908 178.576 177.584 0.140 0.000 1.233 166 A CA 0.620 52.720 52.037 0.105 0.000 0.907 166 A CB 0.332 19.368 19.000 0.060 0.000 0.967 166 A HN 1.028 nan 8.150 nan 0.000 0.512 167 V N 1.608 121.614 119.914 0.154 0.000 3.085 167 V HA 0.161 4.286 4.120 0.008 0.000 0.345 167 V C -2.369 173.811 176.094 0.144 0.000 1.397 167 V CA -0.522 61.854 62.300 0.127 0.000 1.165 167 V CB 0.499 32.367 31.823 0.075 0.000 1.153 167 V HN 0.426 nan 8.190 nan 0.000 0.495 168 P HA 0.541 nan 4.420 nan 0.000 0.291 168 P C 0.237 177.670 177.300 0.222 0.000 1.340 168 P CA 0.069 63.286 63.100 0.194 0.000 0.799 168 P CB 1.320 33.137 31.700 0.195 0.000 0.917 169 G N 1.874 110.763 108.800 0.149 0.000 4.917 169 G HA2 0.084 4.049 3.960 0.008 0.000 0.244 169 G HA3 0.084 4.049 3.960 0.008 0.000 0.244 169 G C -0.591 174.366 174.900 0.095 0.000 1.072 169 G CA -0.416 44.759 45.100 0.124 0.000 0.850 169 G HN 0.317 nan 8.290 nan 0.000 0.559 170 D N 0.858 121.319 120.400 0.101 0.000 2.423 170 D HA 0.071 4.716 4.640 0.008 0.000 0.238 170 D C -0.263 176.079 176.300 0.069 0.000 1.142 170 D CA 0.325 54.371 54.000 0.077 0.000 0.884 170 D CB 1.708 42.554 40.800 0.078 0.000 1.199 170 D HN 0.134 nan 8.370 nan 0.000 0.438 171 D N 1.804 122.236 120.400 0.053 0.000 2.338 171 D HA 0.018 4.663 4.640 0.008 0.000 0.255 171 D C 0.300 176.630 176.300 0.050 0.000 1.237 171 D CA -0.322 53.706 54.000 0.046 0.000 0.883 171 D CB 0.659 41.479 40.800 0.033 0.000 1.087 171 D HN 0.052 nan 8.370 nan 0.000 0.485 172 L N 3.123 124.384 121.223 0.063 0.000 2.640 172 L HA 0.019 4.364 4.340 0.008 0.000 0.230 172 L C 2.393 179.323 176.870 0.099 0.000 1.123 172 L CA 0.346 55.235 54.840 0.082 0.000 0.900 172 L CB -0.763 41.353 42.059 0.095 0.000 1.146 172 L HN 0.435 nan 8.230 nan 0.000 0.484 173 S N -0.191 115.550 115.700 0.068 0.000 2.387 173 S HA -0.190 4.285 4.470 0.008 0.000 0.230 173 S C 1.732 176.339 174.600 0.011 0.000 1.035 173 S CA 1.028 59.258 58.200 0.050 0.000 1.014 173 S CB -0.302 62.912 63.200 0.023 0.000 0.836 173 S HN 0.452 nan 8.310 nan 0.000 0.466 174 R N 0.364 120.861 120.500 -0.005 0.000 2.552 174 R HA 0.440 4.785 4.340 0.008 0.000 0.314 174 R C -0.431 175.815 176.300 -0.090 0.000 1.041 174 R CA -0.233 55.836 56.100 -0.051 0.000 1.076 174 R CB -0.011 30.262 30.300 -0.045 0.000 1.290 174 R HN 0.436 nan 8.270 nan 0.000 0.563 175 I N 1.375 121.916 120.570 -0.048 0.000 2.668 175 I HA -0.043 4.132 4.170 0.008 0.000 0.285 175 I C 1.015 176.933 176.117 -0.331 0.000 1.168 175 I CA 0.969 62.181 61.300 -0.147 0.000 1.424 175 I CB 0.670 38.692 38.000 0.037 0.000 1.377 175 I HN 0.486 nan 8.210 nan 0.000 0.560 176 G N 4.885 113.191 108.800 -0.822 0.000 2.326 176 G HA2 0.005 3.969 3.960 0.008 0.000 0.286 176 G HA3 0.005 3.969 3.960 0.008 0.000 0.286 176 G C -0.187 174.548 174.900 -0.274 0.000 1.096 176 G CA 0.001 44.583 45.100 -0.864 0.000 1.003 176 G HN 1.063 nan 8.290 nan 0.000 0.503 177 A N -0.054 122.637 122.820 -0.215 0.000 2.498 177 A HA 0.782 5.107 4.320 0.008 0.000 0.298 177 A C 0.637 178.183 177.584 -0.063 0.000 1.075 177 A CA 0.552 52.529 52.037 -0.101 0.000 0.714 177 A CB 1.001 19.944 19.000 -0.095 0.000 1.299 177 A HN 1.119 nan 8.150 nan 0.000 0.407 178 D N -1.110 119.273 120.400 -0.029 0.000 3.059 178 D HA -0.169 4.476 4.640 0.008 0.000 0.220 178 D C 0.504 176.813 176.300 0.015 0.000 1.169 178 D CA 1.599 55.594 54.000 -0.007 0.000 0.902 178 D CB -1.953 38.840 40.800 -0.012 0.000 1.116 178 D HN 1.334 nan 8.370 nan 0.000 0.417 179 A N 0.977 123.815 122.820 0.030 0.000 2.524 179 A HA 0.393 4.718 4.320 0.008 0.000 0.250 179 A C -1.243 176.393 177.584 0.088 0.000 1.078 179 A CA -0.696 51.394 52.037 0.089 0.000 0.761 179 A CB 0.091 19.183 19.000 0.153 0.000 1.012 179 A HN 0.041 nan 8.150 nan 0.000 0.500 180 P HA 0.225 nan 4.420 nan 0.000 0.261 180 P C 0.229 177.591 177.300 0.102 0.000 1.183 180 P CA 0.339 63.494 63.100 0.091 0.000 0.761 180 P CB 0.364 32.124 31.700 0.099 0.000 0.785 181 A N 6.339 129.187 122.820 0.046 0.000 2.492 181 A HA 0.307 4.632 4.320 0.008 0.000 0.236 181 A C -1.758 175.820 177.584 -0.010 0.000 1.078 181 A CA -0.823 51.208 52.037 -0.011 0.000 0.773 181 A CB -1.415 17.575 19.000 -0.016 0.000 1.023 181 A HN 0.442 nan 8.150 nan 0.000 0.504 182 P HA 0.197 nan 4.420 nan 0.000 0.268 182 P C 0.784 178.100 177.300 0.025 0.000 1.208 182 P CA 0.618 63.665 63.100 -0.089 0.000 0.777 182 P CB 0.548 32.090 31.700 -0.263 0.000 0.875 183 A N 1.618 124.490 122.820 0.087 0.000 2.019 183 A HA 0.218 4.543 4.320 0.008 0.000 0.219 183 A C 0.999 178.602 177.584 0.031 0.000 1.164 183 A CA 1.881 53.952 52.037 0.056 0.000 0.644 183 A CB -0.709 18.328 19.000 0.062 0.000 0.805 183 A HN 0.696 nan 8.150 nan 0.000 0.449 184 A N -0.893 121.941 122.820 0.023 0.000 2.594 184 A HA 0.511 4.836 4.320 0.008 0.000 0.295 184 A C -1.443 176.135 177.584 -0.009 0.000 1.071 184 A CA -0.386 51.660 52.037 0.014 0.000 0.685 184 A CB 0.670 19.687 19.000 0.028 0.000 1.285 184 A HN 0.112 nan 8.150 nan 0.000 0.405 185 D N 2.465 122.856 120.400 -0.015 0.000 2.382 185 D HA 0.227 4.872 4.640 0.008 0.000 0.259 185 D C -1.114 175.157 176.300 -0.048 0.000 1.224 185 D CA -1.342 52.629 54.000 -0.049 0.000 0.894 185 D CB 1.026 41.797 40.800 -0.049 0.000 1.127 185 D HN 0.202 nan 8.370 nan 0.000 0.487 186 P HA -0.047 nan 4.420 nan 0.000 0.237 186 P C 0.574 177.772 177.300 -0.170 0.000 1.178 186 P CA 0.753 63.831 63.100 -0.036 0.000 0.766 186 P CB 0.091 31.734 31.700 -0.095 0.000 0.876 187 T N -5.390 108.904 114.554 -0.434 0.000 3.132 187 T HA 0.522 4.877 4.350 0.008 0.000 0.274 187 T C 1.613 176.008 174.700 -0.508 0.000 1.011 187 T CA 0.293 61.754 62.100 -1.065 0.000 0.899 187 T CB -0.222 67.880 68.868 -1.277 0.000 1.089 187 T HN -0.064 nan 8.240 nan 0.000 0.543 188 A N 2.943 125.671 122.820 -0.154 0.000 1.940 188 A HA -0.180 4.145 4.320 0.008 0.000 0.219 188 A C 2.189 179.840 177.584 0.112 0.000 1.176 188 A CA 1.728 53.771 52.037 0.010 0.000 0.631 188 A CB -1.010 18.027 19.000 0.062 0.000 0.814 188 A HN 0.887 nan 8.150 nan 0.000 0.446 189 H N -3.465 115.668 119.070 0.105 0.000 2.547 189 H HA -0.008 4.553 4.556 0.008 0.000 0.266 189 H C -0.533 175.008 175.328 0.355 0.000 0.988 189 H CA -0.162 56.006 56.048 0.201 0.000 1.147 189 H CB -0.513 29.372 29.762 0.205 0.000 1.365 189 H HN 0.505 nan 8.280 nan 0.000 0.589 190 W N 2.707 123.837 121.300 -0.284 0.000 2.266 190 W HA 0.196 4.861 4.660 0.008 0.000 0.317 190 W C 0.128 176.541 176.519 -0.177 0.000 1.310 190 W CA -0.896 56.335 57.345 -0.190 0.000 1.207 190 W CB 0.342 29.783 29.460 -0.031 0.000 1.199 190 W HN 0.115 nan 8.180 nan 0.000 0.544 191 D N 1.684 122.060 120.400 -0.040 0.000 2.441 191 D HA 0.248 4.893 4.640 0.008 0.000 0.221 191 D C 1.477 177.442 176.300 -0.559 0.000 1.156 191 D CA 0.033 53.908 54.000 -0.207 0.000 0.896 191 D CB 0.585 41.314 40.800 -0.119 0.000 1.028 191 D HN 0.503 nan 8.370 nan 0.000 0.509 192 G N 2.753 110.978 108.800 -0.960 0.000 2.470 192 G HA2 -0.179 3.785 3.960 0.008 0.000 0.220 192 G HA3 -0.179 3.785 3.960 0.008 0.000 0.220 192 G C 1.395 175.957 174.900 -0.564 0.000 1.121 192 G CA 0.703 44.875 45.100 -1.547 0.000 0.766 192 G HN 0.568 nan 8.290 nan 0.000 0.553 193 A N 0.051 122.681 122.820 -0.317 0.000 1.898 193 A HA 0.108 4.433 4.320 0.008 0.000 0.216 193 A C 2.521 180.032 177.584 -0.122 0.000 1.181 193 A CA 1.601 53.541 52.037 -0.161 0.000 0.620 193 A CB -0.665 18.273 19.000 -0.103 0.000 0.819 193 A HN 0.368 nan 8.150 nan 0.000 0.442 194 V N -1.299 118.542 119.914 -0.122 0.000 2.548 194 V HA -0.153 3.972 4.120 0.008 0.000 0.249 194 V C 2.092 178.154 176.094 -0.053 0.000 1.055 194 V CA 2.043 64.296 62.300 -0.077 0.000 1.065 194 V CB -0.581 31.201 31.823 -0.068 0.000 0.681 194 V HN 0.594 nan 8.190 nan 0.000 0.462 195 F N 1.259 121.085 119.950 -0.207 0.000 2.095 195 F HA -0.211 4.321 4.527 0.008 0.000 0.298 195 F C 2.540 178.256 175.800 -0.141 0.000 1.104 195 F CA 2.203 60.132 58.000 -0.119 0.000 1.232 195 F CB -0.196 38.776 39.000 -0.046 0.000 0.987 195 F HN 0.027 nan 8.300 nan 0.000 0.475 196 R N -0.059 120.437 120.500 -0.007 0.000 2.096 196 R HA -0.195 4.150 4.340 0.008 0.000 0.235 196 R C 2.172 178.404 176.300 -0.112 0.000 1.127 196 R CA 1.633 57.521 56.100 -0.354 0.000 0.968 196 R CB -0.331 29.781 30.300 -0.313 0.000 0.861 196 R HN 0.124 nan 8.270 nan 0.000 0.440 197 K N 0.794 121.153 120.400 -0.070 0.000 2.097 197 K HA -0.077 4.248 4.320 0.008 0.000 0.205 197 K C 1.676 178.253 176.600 -0.039 0.000 1.050 197 K CA 1.467 57.736 56.287 -0.031 0.000 0.938 197 K CB 0.177 32.654 32.500 -0.037 0.000 0.718 197 K HN 0.034 nan 8.250 nan 0.000 0.442 198 R N -0.717 119.725 120.500 -0.096 0.000 2.265 198 R HA 0.211 4.556 4.340 0.008 0.000 0.194 198 R C -0.342 175.867 176.300 -0.152 0.000 0.931 198 R CA 0.026 56.056 56.100 -0.116 0.000 1.032 198 R CB 0.774 30.995 30.300 -0.132 0.000 0.980 198 R HN -0.081 nan 8.270 nan 0.000 0.497 199 V N 3.146 122.936 119.914 -0.208 0.000 2.435 199 V HA 0.266 4.391 4.120 0.008 0.000 0.290 199 V C -2.298 173.820 176.094 0.040 0.000 1.030 199 V CA -2.489 59.690 62.300 -0.203 0.000 0.881 199 V CB 1.741 33.184 31.823 -0.635 0.000 0.983 199 V HN -0.051 nan 8.190 nan 0.000 0.445 200 P HA 0.152 nan 4.420 nan 0.000 0.265 200 P C 0.477 177.676 177.300 -0.169 0.000 1.193 200 P CA 0.364 63.445 63.100 -0.032 0.000 0.765 200 P CB 0.494 32.168 31.700 -0.044 0.000 0.823 201 G N 4.017 112.620 108.800 -0.328 0.000 2.631 201 G HA2 0.290 4.255 3.960 0.008 0.000 0.271 201 G HA3 0.290 4.255 3.960 0.008 0.000 0.271 201 G C -2.040 172.694 174.900 -0.278 0.000 1.302 201 G CA -0.746 43.972 45.100 -0.637 0.000 1.002 201 G HN 0.417 nan 8.290 nan 0.000 0.519 202 P HA 0.206 nan 4.420 nan 0.000 0.271 202 P C -0.506 176.643 177.300 -0.253 0.000 1.216 202 P CA 0.019 62.994 63.100 -0.209 0.000 0.776 202 P CB 0.900 32.544 31.700 -0.093 0.000 0.881 203 H N 0.801 119.938 119.070 0.111 0.000 2.748 203 H HA 0.243 4.803 4.556 0.008 0.000 0.288 203 H C -0.024 175.389 175.328 0.141 0.000 1.539 203 H CA -0.662 55.495 56.048 0.181 0.000 1.577 203 H CB -0.140 29.761 29.762 0.232 0.000 1.721 203 H HN 0.368 nan 8.280 nan 0.000 0.869 204 F N 1.861 121.950 119.950 0.231 0.000 2.607 204 F HA 0.084 4.615 4.527 0.007 0.000 0.374 204 F C -0.010 175.845 175.800 0.091 0.000 1.104 204 F CA 0.204 58.274 58.000 0.118 0.000 1.296 204 F CB 0.224 39.279 39.000 0.093 0.000 1.085 204 F HN 0.345 nan 8.300 nan 0.000 0.584 205 D N 4.697 124.455 120.400 -1.070 0.000 2.470 205 D HA 0.313 4.958 4.640 0.008 0.000 0.233 205 D C 0.307 176.072 176.300 -0.892 0.000 1.372 205 D CA 0.033 53.602 54.000 -0.719 0.000 0.994 205 D CB 1.392 42.015 40.800 -0.295 0.000 1.377 205 D HN 0.668 nan 8.370 nan 0.000 0.586 206 A N 2.621 124.983 122.820 -0.763 0.000 2.139 206 A HA 0.009 4.334 4.320 0.008 0.000 0.221 206 A C 1.968 179.441 177.584 -0.184 0.000 1.159 206 A CA 1.790 53.639 52.037 -0.315 0.000 0.662 206 A CB -0.542 18.471 19.000 0.022 0.000 0.796 206 A HN 0.604 nan 8.150 nan 0.000 0.463 207 G N 0.524 109.212 108.800 -0.187 0.000 2.559 207 G HA2 -0.060 3.905 3.960 0.008 0.000 0.216 207 G HA3 -0.060 3.905 3.960 0.008 0.000 0.216 207 G C 1.338 176.169 174.900 -0.115 0.000 1.126 207 G CA 0.918 45.948 45.100 -0.117 0.000 0.778 207 G HN 0.896 nan 8.290 nan 0.000 0.543 208 I N -1.355 119.120 120.570 -0.158 0.000 3.251 208 I HA 0.454 4.629 4.170 0.008 0.000 0.277 208 I C 1.438 177.502 176.117 -0.089 0.000 1.268 208 I CA -0.321 60.906 61.300 -0.121 0.000 1.449 208 I CB -0.198 37.723 38.000 -0.131 0.000 1.083 208 I HN 0.045 nan 8.210 nan 0.000 0.464 209 A N 1.793 124.566 122.820 -0.078 0.000 2.565 209 A HA 0.353 4.678 4.320 0.008 0.000 0.237 209 A C 1.531 179.091 177.584 -0.041 0.000 1.053 209 A CA 0.870 52.879 52.037 -0.047 0.000 0.755 209 A CB -0.617 18.368 19.000 -0.025 0.000 0.980 209 A HN 1.083 nan 8.150 nan 0.000 0.506 210 G N 0.593 109.374 108.800 -0.032 0.000 2.234 210 G HA2 0.164 4.129 3.960 0.008 0.000 0.235 210 G HA3 0.164 4.129 3.960 0.008 0.000 0.235 210 G C 0.671 175.546 174.900 -0.042 0.000 0.997 210 G CA 0.458 45.544 45.100 -0.024 0.000 0.623 210 G HN 2.278 nan 8.290 nan 0.000 0.514 211 A N -0.005 122.776 122.820 -0.065 0.000 2.462 211 A HA 0.620 4.945 4.320 0.008 0.000 0.243 211 A C 0.277 177.770 177.584 -0.152 0.000 1.076 211 A CA 0.750 52.731 52.037 -0.093 0.000 0.773 211 A CB 0.895 19.842 19.000 -0.089 0.000 1.010 211 A HN 1.219 nan 8.150 nan 0.000 0.493 212 V N 4.009 123.794 119.914 -0.215 0.000 2.407 212 V HA 0.414 4.538 4.120 0.008 0.000 0.291 212 V C -0.195 175.647 176.094 -0.420 0.000 1.018 212 V CA -0.136 61.920 62.300 -0.407 0.000 0.842 212 V CB 0.823 32.368 31.823 -0.463 0.000 0.996 212 V HN 0.752 nan 8.190 nan 0.000 0.426 213 L N 4.269 125.232 121.223 -0.434 0.000 2.319 213 L HA 0.697 5.041 4.340 0.008 0.000 0.267 213 L C -0.859 175.730 176.870 -0.467 0.000 1.011 213 L CA -0.824 53.806 54.840 -0.349 0.000 0.818 213 L CB 2.161 44.132 42.059 -0.147 0.000 1.316 213 L HN 0.635 nan 8.230 nan 0.000 0.432 214 H N -0.484 118.590 119.070 0.006 0.000 2.547 214 H HA 0.375 4.936 4.556 0.007 0.000 0.342 214 H C -0.344 175.015 175.328 0.053 0.000 1.048 214 H CA -0.519 55.554 56.048 0.041 0.000 1.204 214 H CB 1.888 31.643 29.762 -0.011 0.000 1.493 214 H HN 0.627 nan 8.280 nan 0.000 0.511 215 S N 1.904 117.735 115.700 0.217 0.000 2.681 215 S HA 0.409 4.884 4.470 0.008 0.000 0.270 215 S C 0.534 175.217 174.600 0.139 0.000 1.209 215 S CA -0.575 57.724 58.200 0.166 0.000 0.988 215 S CB 1.160 64.479 63.200 0.197 0.000 1.006 215 S HN 0.686 nan 8.310 nan 0.000 0.558 216 T N -1.295 113.324 114.554 0.109 0.000 2.824 216 T HA 0.722 5.077 4.350 0.008 0.000 0.277 216 T C 0.250 175.034 174.700 0.139 0.000 0.975 216 T CA -0.504 61.647 62.100 0.084 0.000 0.966 216 T CB 0.464 69.364 68.868 0.055 0.000 1.054 216 T HN 1.133 nan 8.240 nan 0.000 0.533 217 A N 0.410 123.305 122.820 0.125 0.000 2.279 217 A HA 0.626 4.951 4.320 0.008 0.000 0.303 217 A C -0.216 177.431 177.584 0.104 0.000 1.108 217 A CA -0.751 51.384 52.037 0.163 0.000 0.830 217 A CB 0.313 19.412 19.000 0.165 0.000 1.106 217 A HN 0.918 nan 8.150 nan 0.000 0.493 218 D N -0.120 120.337 120.400 0.095 0.000 2.547 218 D HA 0.425 5.069 4.640 0.008 0.000 0.231 218 D C -1.328 175.000 176.300 0.048 0.000 1.099 218 D CA -0.317 53.719 54.000 0.060 0.000 0.901 218 D CB 2.201 43.030 40.800 0.049 0.000 1.478 218 D HN 0.366 nan 8.370 nan 0.000 0.471 219 L N 1.488 122.732 121.223 0.035 0.000 2.312 219 L HA 0.259 4.604 4.340 0.008 0.000 0.281 219 L C -0.745 176.135 176.870 0.015 0.000 1.070 219 L CA -0.385 54.469 54.840 0.023 0.000 0.805 219 L CB 1.470 43.542 42.059 0.022 0.000 1.174 219 L HN 0.105 nan 8.230 nan 0.000 0.434 220 V N 5.281 125.177 119.914 -0.030 0.000 2.397 220 V HA 0.444 4.569 4.120 0.008 0.000 0.262 220 V C 0.230 176.295 176.094 -0.049 0.000 1.047 220 V CA 0.313 62.548 62.300 -0.109 0.000 1.003 220 V CB -0.241 31.429 31.823 -0.254 0.000 1.037 220 V HN 0.946 nan 8.190 nan 0.000 0.480 221 S N 2.609 118.338 115.700 0.048 0.000 2.607 221 S HA 0.769 5.244 4.470 0.008 0.000 0.273 221 S C 0.439 175.118 174.600 0.132 0.000 1.148 221 S CA -0.127 58.107 58.200 0.058 0.000 0.833 221 S CB 1.887 65.109 63.200 0.036 0.000 1.130 221 S HN 1.952 nan 8.310 nan 0.000 0.470 222 G N 0.122 108.974 108.800 0.088 0.000 2.198 222 G HA2 -0.063 3.902 3.960 0.008 0.000 0.260 222 G HA3 -0.063 3.902 3.960 0.008 0.000 0.260 222 G C 0.908 175.891 174.900 0.139 0.000 1.025 222 G CA 0.404 45.551 45.100 0.079 0.000 0.769 222 G HN 1.648 nan 8.290 nan 0.000 0.507 223 A N 0.204 123.129 122.820 0.175 0.000 1.898 223 A HA 0.233 4.558 4.320 0.008 0.000 0.216 223 A C 0.697 178.331 177.584 0.084 0.000 1.181 223 A CA 2.188 54.354 52.037 0.214 0.000 0.620 223 A CB -0.761 18.262 19.000 0.038 0.000 0.819 223 A HN 0.463 nan 8.150 nan 0.000 0.442 224 P HA -0.091 nan 4.420 nan 0.000 0.217 224 P C 0.932 178.272 177.300 0.066 0.000 1.150 224 P CA 1.314 64.424 63.100 0.018 0.000 0.832 224 P CB 0.015 31.754 31.700 0.066 0.000 0.787 225 E N -0.544 119.689 120.200 0.054 0.000 2.058 225 E HA -0.174 4.181 4.350 0.008 0.000 0.194 225 E C 1.831 178.437 176.600 0.010 0.000 0.997 225 E CA 0.844 57.266 56.400 0.036 0.000 0.801 225 E CB -1.280 28.430 29.700 0.017 0.000 0.746 225 E HN 0.093 nan 8.360 nan 0.000 0.450 226 L N 0.440 121.649 121.223 -0.024 0.000 2.042 226 L HA -0.149 4.196 4.340 0.008 0.000 0.210 226 L C 2.030 178.874 176.870 -0.044 0.000 1.076 226 L CA 2.154 56.953 54.840 -0.067 0.000 0.749 226 L CB -0.886 41.080 42.059 -0.156 0.000 0.893 226 L HN 0.128 nan 8.230 nan 0.000 0.432 227 A N -0.385 122.411 122.820 -0.040 0.000 1.877 227 A HA -0.221 4.104 4.320 0.008 0.000 0.216 227 A C 2.405 180.020 177.584 0.052 0.000 1.186 227 A CA 1.849 53.849 52.037 -0.061 0.000 0.620 227 A CB -0.553 18.413 19.000 -0.057 0.000 0.822 227 A HN 0.509 nan 8.150 nan 0.000 0.443 228 R N -1.156 119.417 120.500 0.123 0.000 2.083 228 R HA -0.127 4.217 4.340 0.008 0.000 0.237 228 R C 2.120 178.437 176.300 0.028 0.000 1.137 228 R CA 1.426 57.576 56.100 0.083 0.000 0.951 228 R CB -0.710 29.639 30.300 0.081 0.000 0.851 228 R HN 0.471 nan 8.270 nan 0.000 0.434 229 L N 1.194 122.429 121.223 0.021 0.000 2.081 229 L HA -0.179 4.166 4.340 0.008 0.000 0.212 229 L C 1.891 178.766 176.870 0.008 0.000 1.080 229 L CA 2.266 57.115 54.840 0.015 0.000 0.754 229 L CB -0.424 41.647 42.059 0.020 0.000 0.893 229 L HN 0.307 nan 8.230 nan 0.000 0.433 230 T N -4.326 110.223 114.554 -0.009 0.000 3.176 230 T HA 0.280 4.635 4.350 0.008 0.000 0.263 230 T C 0.824 175.498 174.700 -0.043 0.000 1.021 230 T CA -0.005 62.081 62.100 -0.022 0.000 0.905 230 T CB -0.193 68.658 68.868 -0.029 0.000 1.057 230 T HN 0.252 nan 8.240 nan 0.000 0.558 231 L N -0.545 120.661 121.223 -0.029 0.000 4.496 231 L HA -0.150 4.195 4.340 0.008 0.000 0.419 231 L C 0.161 177.011 176.870 -0.033 0.000 1.139 231 L CA 0.231 55.053 54.840 -0.029 0.000 0.975 231 L CB -2.218 39.822 42.059 -0.031 0.000 2.099 231 L HN 0.500 nan 8.230 nan 0.000 0.818 232 N N 1.926 120.605 118.700 -0.035 0.000 2.405 232 N HA 0.307 5.052 4.740 0.008 0.000 0.260 232 N C 0.712 176.308 175.510 0.142 0.000 1.152 232 N CA -0.015 53.023 53.050 -0.019 0.000 0.948 232 N CB 0.694 39.069 38.487 -0.185 0.000 1.111 232 N HN 0.537 nan 8.380 nan 0.000 0.485 233 I N 0.614 121.227 120.570 0.071 0.000 3.856 233 I HA 0.419 4.594 4.170 0.008 0.000 0.330 233 I C 0.456 176.606 176.117 0.055 0.000 1.546 233 I CA -0.820 60.505 61.300 0.041 0.000 1.132 233 I CB 0.312 38.274 38.000 -0.065 0.000 1.157 233 I HN 0.240 nan 8.210 nan 0.000 0.440 234 A N 1.577 124.435 122.820 0.064 0.000 2.545 234 A HA 0.476 4.801 4.320 0.008 0.000 0.253 234 A C 1.658 179.203 177.584 -0.065 0.000 1.074 234 A CA 0.688 52.680 52.037 -0.075 0.000 0.760 234 A CB 0.374 19.255 19.000 -0.198 0.000 1.005 234 A HN 0.689 nan 8.150 nan 0.000 0.506 235 A N 2.793 125.576 122.820 -0.063 0.000 1.972 235 A HA -0.089 4.236 4.320 0.008 0.000 0.219 235 A C 2.222 179.781 177.584 -0.042 0.000 1.169 235 A CA 2.296 54.331 52.037 -0.003 0.000 0.635 235 A CB -0.842 18.130 19.000 -0.047 0.000 0.810 235 A HN 0.951 nan 8.150 nan 0.000 0.446 236 T N -1.044 113.405 114.554 -0.175 0.000 2.929 236 T HA -0.173 4.182 4.350 0.008 0.000 0.271 236 T C 1.481 176.119 174.700 -0.103 0.000 1.085 236 T CA 1.859 63.872 62.100 -0.145 0.000 1.125 236 T CB -0.530 68.233 68.868 -0.177 0.000 0.874 236 T HN 0.793 nan 8.240 nan 0.000 0.494 237 H N -1.348 117.687 119.070 -0.059 0.000 2.502 237 H HA 0.112 4.673 4.556 0.008 0.000 0.283 237 H C 1.986 177.087 175.328 -0.379 0.000 1.015 237 H CA 0.998 56.908 56.048 -0.231 0.000 1.298 237 H CB 0.213 29.769 29.762 -0.344 0.000 1.411 237 H HN 0.470 nan 8.280 nan 0.000 0.556 238 H N -1.267 117.876 119.070 0.121 0.000 2.695 238 H HA 0.093 4.654 4.556 0.008 0.000 0.267 238 H C 0.034 175.409 175.328 0.078 0.000 0.973 238 H CA 0.298 56.401 56.048 0.090 0.000 1.223 238 H CB 0.958 30.748 29.762 0.048 0.000 1.442 238 H HN 0.208 nan 8.280 nan 0.000 0.478 239 D N 1.371 121.853 120.400 0.138 0.000 2.462 239 D HA 0.002 4.646 4.640 0.008 0.000 0.245 239 D C 1.210 177.525 176.300 0.025 0.000 1.122 239 D CA -0.806 53.213 54.000 0.031 0.000 0.864 239 D CB 0.584 41.352 40.800 -0.053 0.000 1.098 239 D HN 0.311 nan 8.370 nan 0.000 0.541 240 W N 5.778 127.101 121.300 0.038 0.000 2.421 240 W HA -0.112 4.553 4.660 0.007 0.000 0.270 240 W C 1.091 177.624 176.519 0.022 0.000 1.233 240 W CA 0.232 57.594 57.345 0.029 0.000 1.226 240 W CB -0.506 28.967 29.460 0.021 0.000 1.121 240 W HN 0.386 nan 8.180 nan 0.000 0.579 241 R N 1.222 121.352 120.500 -0.618 0.000 2.276 241 R HA 0.020 4.365 4.340 0.008 0.000 0.203 241 R C 1.708 177.883 176.300 -0.208 0.000 1.017 241 R CA 0.910 56.644 56.100 -0.611 0.000 1.010 241 R CB -0.970 28.640 30.300 -1.150 0.000 0.900 241 R HN 0.147 nan 8.270 nan 0.000 0.469 242 V N 1.154 120.993 119.914 -0.126 0.000 2.295 242 V HA -0.178 3.947 4.120 0.008 0.000 0.246 242 V C 1.693 177.785 176.094 -0.004 0.000 1.049 242 V CA 2.241 64.505 62.300 -0.061 0.000 1.024 242 V CB -0.153 31.637 31.823 -0.056 0.000 0.648 242 V HN 0.407 nan 8.190 nan 0.000 0.447 243 S N -1.822 113.904 115.700 0.044 0.000 2.526 243 S HA 0.454 4.929 4.470 0.008 0.000 0.220 243 S C 1.428 176.100 174.600 0.121 0.000 1.017 243 S CA 0.664 58.908 58.200 0.074 0.000 0.930 243 S CB 1.317 64.566 63.200 0.082 0.000 0.856 243 S HN 0.832 nan 8.310 nan 0.000 0.497 244 G N 1.695 110.608 108.800 0.188 0.000 2.313 244 G HA2 -0.187 3.778 3.960 0.008 0.000 0.215 244 G HA3 -0.187 3.778 3.960 0.008 0.000 0.215 244 G C 0.069 175.152 174.900 0.304 0.000 1.023 244 G CA -0.536 44.731 45.100 0.277 0.000 0.626 244 G HN 0.429 nan 8.290 nan 0.000 0.503 245 R N -0.200 120.431 120.500 0.219 0.000 2.808 245 R HA 0.635 4.980 4.340 0.008 0.000 0.272 245 R C -0.267 176.172 176.300 0.232 0.000 0.995 245 R CA -1.053 55.155 56.100 0.179 0.000 0.917 245 R CB 1.386 31.687 30.300 0.001 0.000 1.217 245 R HN 0.157 nan 8.270 nan 0.000 0.471 246 R N 1.324 121.962 120.500 0.231 0.000 2.491 246 R HA 0.223 4.567 4.340 0.008 0.000 0.283 246 R C -0.329 176.110 176.300 0.232 0.000 1.072 246 R CA -0.011 56.212 56.100 0.204 0.000 1.048 246 R CB 0.388 30.790 30.300 0.170 0.000 0.983 246 R HN 0.295 nan 8.270 nan 0.000 0.450 247 L N 3.110 124.448 121.223 0.190 0.000 2.295 247 L HA 0.335 4.680 4.340 0.008 0.000 0.285 247 L C -0.084 176.906 176.870 0.200 0.000 1.035 247 L CA -1.050 53.882 54.840 0.152 0.000 0.806 247 L CB 1.688 43.814 42.059 0.112 0.000 1.214 247 L HN 0.305 nan 8.230 nan 0.000 0.426 248 V N 2.992 122.927 119.914 0.035 0.000 2.555 248 V HA -0.053 4.072 4.120 0.008 0.000 0.286 248 V C 0.011 176.085 176.094 -0.033 0.000 1.044 248 V CA -0.305 61.972 62.300 -0.039 0.000 1.026 248 V CB 0.501 32.212 31.823 -0.188 0.000 0.981 248 V HN 0.472 nan 8.190 nan 0.000 0.480 249 Y N 4.432 124.473 120.300 -0.433 0.000 2.895 249 Y HA 0.048 4.603 4.550 0.008 0.000 0.334 249 Y C 1.423 177.266 175.900 -0.095 0.000 1.261 249 Y CA 0.320 58.128 58.100 -0.487 0.000 1.560 249 Y CB 0.539 38.590 38.460 -0.680 0.000 1.253 249 Y HN 0.737 nan 8.280 nan 0.000 0.582 250 G N 4.390 113.023 108.800 -0.279 0.000 2.469 250 G HA2 -0.289 3.676 3.960 0.008 0.000 0.220 250 G HA3 -0.289 3.676 3.960 0.008 0.000 0.220 250 G C 1.604 176.146 174.900 -0.598 0.000 1.136 250 G CA 0.694 45.674 45.100 -0.200 0.000 0.759 250 G HN 1.021 nan 8.290 nan 0.000 0.562 251 G N -0.601 107.328 108.800 -1.452 0.000 2.448 251 G HA2 -0.218 3.746 3.960 0.008 0.000 0.219 251 G HA3 -0.218 3.746 3.960 0.008 0.000 0.219 251 G C 1.444 175.915 174.900 -0.715 0.000 1.127 251 G CA 1.220 45.606 45.100 -1.191 0.000 0.766 251 G HN 0.646 nan 8.290 nan 0.000 0.552 252 H N -0.055 118.589 119.070 -0.710 0.000 2.326 252 H HA -0.053 4.508 4.556 0.008 0.000 0.301 252 H C 2.797 177.912 175.328 -0.356 0.000 1.081 252 H CA 1.579 57.417 56.048 -0.350 0.000 1.334 252 H CB 0.256 29.892 29.762 -0.209 0.000 1.385 252 H HN 0.300 nan 8.280 nan 0.000 0.504 253 T N 0.743 115.177 114.554 -0.199 0.000 2.684 253 T HA -0.161 4.194 4.350 0.008 0.000 0.267 253 T C 2.061 176.525 174.700 -0.393 0.000 1.036 253 T CA 1.582 63.533 62.100 -0.248 0.000 1.148 253 T CB -0.239 68.481 68.868 -0.247 0.000 0.863 253 T HN 0.276 nan 8.240 nan 0.000 0.436 254 I N 1.202 121.385 120.570 -0.646 0.000 2.208 254 I HA -0.129 4.045 4.170 0.008 0.000 0.245 254 I C 2.889 178.520 176.117 -0.810 0.000 1.097 254 I CA 1.351 61.965 61.300 -1.144 0.000 1.363 254 I CB -0.726 36.349 38.000 -1.543 0.000 1.051 254 I HN 0.320 nan 8.210 nan 0.000 0.413 255 G N 0.879 109.361 108.800 -0.530 0.000 2.440 255 G HA2 -0.204 3.761 3.960 0.008 0.000 0.218 255 G HA3 -0.204 3.761 3.960 0.008 0.000 0.218 255 G C 1.706 176.486 174.900 -0.199 0.000 1.154 255 G CA 0.585 45.493 45.100 -0.320 0.000 0.767 255 G HN 0.275 nan 8.290 nan 0.000 0.552 256 L N 0.578 121.710 121.223 -0.153 0.000 2.093 256 L HA -0.028 4.317 4.340 0.008 0.000 0.208 256 L C 3.402 180.258 176.870 -0.023 0.000 1.085 256 L CA 0.936 55.740 54.840 -0.060 0.000 0.755 256 L CB -0.371 41.679 42.059 -0.015 0.000 0.904 256 L HN 0.312 nan 8.230 nan 0.000 0.435 257 A N -0.244 122.546 122.820 -0.049 0.000 1.933 257 A HA -0.188 4.136 4.320 0.008 0.000 0.218 257 A C 2.296 179.999 177.584 0.198 0.000 1.175 257 A CA 1.291 53.405 52.037 0.129 0.000 0.628 257 A CB -0.598 18.566 19.000 0.273 0.000 0.814 257 A HN 0.385 nan 8.150 nan 0.000 0.444 258 L N -0.867 120.399 121.223 0.072 0.000 2.093 258 L HA -0.134 4.211 4.340 0.008 0.000 0.208 258 L C 2.870 179.776 176.870 0.060 0.000 1.085 258 L CA 1.401 56.258 54.840 0.028 0.000 0.755 258 L CB -0.541 41.457 42.059 -0.100 0.000 0.904 258 L HN 0.441 nan 8.230 nan 0.000 0.435 259 A N -0.473 122.371 122.820 0.040 0.000 1.902 259 A HA -0.282 4.043 4.320 0.008 0.000 0.217 259 A C 2.047 179.678 177.584 0.078 0.000 1.181 259 A CA 1.685 53.755 52.037 0.054 0.000 0.623 259 A CB -0.493 18.517 19.000 0.016 0.000 0.818 259 A HN 0.567 nan 8.150 nan 0.000 0.443 260 Q N -0.623 119.232 119.800 0.092 0.000 2.061 260 Q HA -0.157 4.188 4.340 0.008 0.000 0.204 260 Q C 2.429 178.506 176.000 0.128 0.000 0.984 260 Q CA 1.687 57.559 55.803 0.115 0.000 0.846 260 Q CB -0.436 28.388 28.738 0.143 0.000 0.902 260 Q HN 0.691 nan 8.270 nan 0.000 0.421 261 A N 0.753 123.670 122.820 0.162 0.000 1.933 261 A HA -0.201 4.124 4.320 0.008 0.000 0.218 261 A C 2.284 179.956 177.584 0.147 0.000 1.175 261 A CA 1.941 54.090 52.037 0.186 0.000 0.628 261 A CB -0.998 18.201 19.000 0.331 0.000 0.814 261 A HN 0.569 nan 8.150 nan 0.000 0.444 262 T N -2.587 112.045 114.554 0.130 0.000 2.951 262 T HA -0.054 4.301 4.350 0.008 0.000 0.268 262 T C 1.872 176.624 174.700 0.087 0.000 1.073 262 T CA 1.020 63.185 62.100 0.109 0.000 1.134 262 T CB -0.298 68.632 68.868 0.104 0.000 0.884 262 T HN 0.519 nan 8.240 nan 0.000 0.479 263 R N 0.509 121.057 120.500 0.080 0.000 2.115 263 R HA 0.210 4.555 4.340 0.008 0.000 0.230 263 R C 2.430 178.765 176.300 0.058 0.000 1.111 263 R CA 0.941 57.079 56.100 0.063 0.000 0.976 263 R CB -0.511 29.825 30.300 0.060 0.000 0.870 263 R HN 0.388 nan 8.270 nan 0.000 0.445 264 L N 0.072 121.334 121.223 0.066 0.000 2.109 264 L HA -0.073 4.272 4.340 0.008 0.000 0.207 264 L C 0.263 177.159 176.870 0.043 0.000 1.086 264 L CA 0.663 55.533 54.840 0.050 0.000 0.760 264 L CB 0.121 42.210 42.059 0.051 0.000 0.910 264 L HN 0.067 nan 8.230 nan 0.000 0.437 265 L N 0.039 121.299 121.223 0.062 0.000 2.457 265 L HA 0.298 4.643 4.340 0.008 0.000 0.252 265 L C -1.840 175.079 176.870 0.082 0.000 1.132 265 L CA -1.599 53.278 54.840 0.062 0.000 0.938 265 L CB 0.541 42.640 42.059 0.066 0.000 1.246 265 L HN -0.179 nan 8.230 nan 0.000 0.476 266 P HA 0.034 nan 4.420 nan 0.000 0.230 266 P C 0.616 178.000 177.300 0.139 0.000 1.158 266 P CA 0.792 63.946 63.100 0.091 0.000 0.769 266 P CB 0.429 32.168 31.700 0.065 0.000 0.807 267 N N -0.884 117.918 118.700 0.170 0.000 2.238 267 N HA 0.133 4.877 4.740 0.008 0.000 0.222 267 N C 0.061 175.697 175.510 0.210 0.000 1.133 267 N CA -0.091 53.144 53.050 0.309 0.000 0.854 267 N CB -0.263 38.452 38.487 0.379 0.000 1.041 267 N HN 0.172 nan 8.380 nan 0.000 0.510 268 L N 0.411 121.699 121.223 0.107 0.000 2.490 268 L HA 0.060 4.404 4.340 0.008 0.000 0.274 268 L C 1.506 178.325 176.870 -0.086 0.000 1.201 268 L CA -0.299 54.542 54.840 0.002 0.000 0.869 268 L CB 0.585 42.672 42.059 0.045 0.000 1.123 268 L HN 0.109 nan 8.230 nan 0.000 0.484 269 A N 2.549 125.198 122.820 -0.285 0.000 1.887 269 A HA 0.120 4.445 4.320 0.008 0.000 0.212 269 A C 0.988 178.441 177.584 -0.218 0.000 1.198 269 A CA 1.260 53.082 52.037 -0.358 0.000 0.628 269 A CB 0.297 18.840 19.000 -0.761 0.000 0.847 269 A HN 0.726 nan 8.150 nan 0.000 0.449 270 T N -2.751 111.651 114.554 -0.254 0.000 2.733 270 T HA 0.421 4.776 4.350 0.008 0.000 0.312 270 T C -1.811 172.790 174.700 -0.164 0.000 1.590 270 T CA -0.350 61.569 62.100 -0.301 0.000 1.005 270 T CB 0.996 69.478 68.868 -0.644 0.000 1.528 270 T HN 0.219 nan 8.240 nan 0.000 0.496 271 V N 4.286 124.151 119.914 -0.082 0.000 2.461 271 V HA 0.372 4.497 4.120 0.008 0.000 0.275 271 V C 1.127 177.407 176.094 0.309 0.000 1.047 271 V CA -0.096 62.311 62.300 0.178 0.000 0.955 271 V CB 1.078 33.061 31.823 0.267 0.000 0.988 271 V HN 0.784 nan 8.190 nan 0.000 0.471 272 L N 3.193 124.613 121.223 0.327 0.000 2.298 272 L HA 0.301 4.646 4.340 0.008 0.000 0.209 272 L C 0.731 177.844 176.870 0.405 0.000 1.084 272 L CA 0.687 55.741 54.840 0.356 0.000 0.816 272 L CB 0.239 42.376 42.059 0.130 0.000 0.967 272 L HN 0.876 nan 8.230 nan 0.000 0.460 273 D N -1.469 119.168 120.400 0.394 0.000 2.653 273 D HA 0.175 4.820 4.640 0.008 0.000 0.258 273 D C -1.896 174.693 176.300 0.482 0.000 1.252 273 D CA -0.627 53.561 54.000 0.312 0.000 0.777 273 D CB 1.736 42.622 40.800 0.144 0.000 1.339 273 D HN 0.048 nan 8.370 nan 0.000 0.422 274 W N 0.372 121.813 121.300 0.235 0.000 3.059 274 W HA 0.555 5.219 4.660 0.007 0.000 0.329 274 W C -1.889 174.804 176.519 0.289 0.000 1.246 274 W CA -0.847 56.692 57.345 0.324 0.000 1.190 274 W CB 0.776 30.544 29.460 0.513 0.000 1.423 274 W HN 0.721 nan 8.180 nan 0.000 0.571 275 E N 0.751 121.401 120.200 0.750 0.000 2.423 275 E HA 0.538 4.893 4.350 0.008 0.000 0.280 275 E C -1.457 175.596 176.600 0.755 0.000 1.030 275 E CA -0.849 55.889 56.400 0.563 0.000 0.812 275 E CB 1.894 31.762 29.700 0.280 0.000 1.313 275 E HN 0.474 nan 8.360 nan 0.000 0.456 276 S N -0.314 115.776 115.700 0.649 0.000 2.501 276 S HA 0.460 4.935 4.470 0.008 0.000 0.301 276 S C 0.162 174.948 174.600 0.311 0.000 1.096 276 S CA -0.672 57.838 58.200 0.516 0.000 1.063 276 S CB 1.229 64.735 63.200 0.510 0.000 1.042 276 S HN 0.672 nan 8.310 nan 0.000 0.494 277 C N 1.202 120.614 119.300 0.187 0.000 2.609 277 C HA 0.468 4.933 4.460 0.008 0.000 0.305 277 C C 0.379 175.412 174.990 0.072 0.000 1.319 277 C CA 0.116 59.191 59.018 0.095 0.000 1.793 277 C CB -1.021 26.757 27.740 0.063 0.000 2.260 277 C HN 1.005 nan 8.230 nan 0.000 0.535 278 D N -1.387 119.034 120.400 0.035 0.000 2.871 278 D HA 0.258 4.903 4.640 0.008 0.000 0.209 278 D C -1.379 174.877 176.300 -0.073 0.000 1.292 278 D CA -0.227 53.794 54.000 0.035 0.000 0.869 278 D CB 0.431 41.246 40.800 0.026 0.000 1.663 278 D HN 0.264 nan 8.370 nan 0.000 0.557 279 H N 2.396 121.507 119.070 0.069 0.000 2.818 279 H HA 0.303 4.863 4.556 0.007 0.000 0.269 279 H C 0.942 176.275 175.328 0.008 0.000 1.277 279 H CA -0.070 55.995 56.048 0.029 0.000 1.290 279 H CB 1.212 30.985 29.762 0.017 0.000 1.479 279 H HN 0.251 nan 8.280 nan 0.000 0.507 280 T N 1.135 115.710 114.554 0.035 0.000 2.896 280 T HA 0.236 4.591 4.350 0.008 0.000 0.263 280 T C 0.811 175.522 174.700 0.018 0.000 1.050 280 T CA 0.861 62.971 62.100 0.016 0.000 1.140 280 T CB 0.313 69.164 68.868 -0.028 0.000 0.877 280 T HN 0.617 nan 8.240 nan 0.000 0.457 281 A N 1.303 124.125 122.820 0.004 0.000 2.612 281 A HA 0.657 4.982 4.320 0.008 0.000 0.293 281 A C -2.942 174.620 177.584 -0.037 0.000 1.075 281 A CA -1.631 50.404 52.037 -0.003 0.000 0.680 281 A CB 0.758 19.757 19.000 -0.002 0.000 1.279 281 A HN -0.003 nan 8.150 nan 0.000 0.411 282 P HA 0.414 nan 4.420 nan 0.000 0.271 282 P C -0.615 176.488 177.300 -0.328 0.000 1.218 282 P CA 0.013 63.009 63.100 -0.174 0.000 0.780 282 P CB 0.935 32.534 31.700 -0.168 0.000 0.901 283 V N 3.217 122.905 119.914 -0.377 0.000 2.581 283 V HA 0.359 4.484 4.120 0.008 0.000 0.303 283 V C -0.026 175.745 176.094 -0.538 0.000 1.041 283 V CA -0.437 61.638 62.300 -0.375 0.000 0.907 283 V CB 1.195 32.882 31.823 -0.226 0.000 0.994 283 V HN 0.641 nan 8.190 nan 0.000 0.442 284 H N 0.782 119.820 119.070 -0.054 0.000 2.797 284 H HA 0.492 5.052 4.556 0.008 0.000 0.372 284 H C -0.509 174.774 175.328 -0.076 0.000 1.168 284 H CA -0.836 55.185 56.048 -0.045 0.000 1.163 284 H CB 1.531 31.281 29.762 -0.021 0.000 1.778 284 H HN 0.674 nan 8.280 nan 0.000 0.551 285 E N 0.552 120.791 120.200 0.064 0.000 2.465 285 E HA 0.210 4.565 4.350 0.008 0.000 0.260 285 E C 0.988 177.596 176.600 0.012 0.000 0.980 285 E CA 1.498 57.895 56.400 -0.004 0.000 0.927 285 E CB -0.037 29.671 29.700 0.014 0.000 0.934 285 E HN 0.841 nan 8.360 nan 0.000 0.459 286 G N 3.675 112.468 108.800 -0.012 0.000 2.195 286 G HA2 -0.246 3.718 3.960 0.008 0.000 0.246 286 G HA3 -0.246 3.718 3.960 0.008 0.000 0.246 286 G C -0.184 174.720 174.900 0.007 0.000 0.984 286 G CA 0.019 45.120 45.100 0.002 0.000 0.633 286 G HN 0.637 nan 8.290 nan 0.000 0.525 287 D N 1.228 121.631 120.400 0.004 0.000 2.449 287 D HA 0.461 5.106 4.640 0.008 0.000 0.236 287 D C 0.513 176.813 176.300 -0.000 0.000 1.149 287 D CA 0.972 54.975 54.000 0.005 0.000 0.878 287 D CB 0.806 41.596 40.800 -0.017 0.000 1.198 287 D HN 0.121 nan 8.370 nan 0.000 0.446 288 T N 2.136 116.704 114.554 0.024 0.000 2.779 288 T HA 0.534 4.889 4.350 0.008 0.000 0.280 288 T C 0.021 174.755 174.700 0.056 0.000 0.987 288 T CA -0.623 61.505 62.100 0.047 0.000 0.966 288 T CB 0.613 69.524 68.868 0.072 0.000 0.933 288 T HN 0.078 nan 8.240 nan 0.000 0.442 289 L N 4.008 125.262 121.223 0.051 0.000 2.362 289 L HA 0.734 5.079 4.340 0.008 0.000 0.271 289 L C -0.818 176.121 176.870 0.115 0.000 1.002 289 L CA -1.320 53.524 54.840 0.007 0.000 0.818 289 L CB 1.502 43.539 42.059 -0.037 0.000 1.298 289 L HN 0.737 nan 8.230 nan 0.000 0.420 290 Y N 0.127 120.508 120.300 0.135 0.000 2.669 290 Y HA 0.855 5.410 4.550 0.008 0.000 0.335 290 Y C -0.503 175.539 175.900 0.236 0.000 1.116 290 Y CA -1.220 56.973 58.100 0.155 0.000 1.081 290 Y CB 1.580 40.121 38.460 0.135 0.000 1.297 290 Y HN 0.511 nan 8.280 nan 0.000 0.484 291 S N -0.498 115.458 115.700 0.427 0.000 2.569 291 S HA 0.505 4.980 4.470 0.008 0.000 0.280 291 S C -1.458 173.416 174.600 0.457 0.000 1.111 291 S CA -0.986 57.437 58.200 0.371 0.000 0.887 291 S CB 2.134 65.485 63.200 0.252 0.000 1.095 291 S HN 0.880 nan 8.310 nan 0.000 0.476 292 E N 0.912 121.378 120.200 0.444 0.000 2.133 292 E HA 0.497 4.852 4.350 0.008 0.000 0.274 292 E C -1.680 175.029 176.600 0.182 0.000 0.930 292 E CA -0.840 55.739 56.400 0.298 0.000 0.770 292 E CB 0.988 30.956 29.700 0.446 0.000 1.104 292 E HN 0.576 nan 8.360 nan 0.000 0.403 293 L N 6.218 127.442 121.223 0.002 0.000 2.280 293 L HA 0.294 4.638 4.340 0.008 0.000 0.287 293 L C -1.182 175.610 176.870 -0.129 0.000 1.023 293 L CA -0.427 54.418 54.840 0.009 0.000 0.819 293 L CB 0.943 43.012 42.059 0.016 0.000 1.212 293 L HN 0.611 nan 8.230 nan 0.000 0.420 294 H N 6.567 125.578 119.070 -0.099 0.000 2.552 294 H HA 0.345 4.907 4.556 0.009 0.000 0.311 294 H C -0.410 174.831 175.328 -0.144 0.000 1.071 294 H CA -0.492 55.490 56.048 -0.108 0.000 1.307 294 H CB 1.455 31.165 29.762 -0.086 0.000 1.416 294 H HN 0.527 nan 8.280 nan 0.000 0.464 295 I N 3.731 124.272 120.570 -0.049 0.000 2.260 295 I HA -0.017 4.158 4.170 0.008 0.000 0.297 295 I C 1.241 177.329 176.117 -0.048 0.000 1.143 295 I CA 0.111 61.363 61.300 -0.080 0.000 1.271 295 I CB 0.398 38.348 38.000 -0.083 0.000 1.461 295 I HN 0.600 nan 8.210 nan 0.000 0.530 296 E N 3.357 123.521 120.200 -0.060 0.000 2.152 296 E HA -0.057 4.297 4.350 0.008 0.000 0.192 296 E C 0.410 176.989 176.600 -0.035 0.000 0.983 296 E CA 0.673 57.048 56.400 -0.042 0.000 0.818 296 E CB 0.264 29.922 29.700 -0.070 0.000 0.758 296 E HN 0.725 nan 8.360 nan 0.000 0.467 297 S N -0.843 114.833 115.700 -0.040 0.000 2.550 297 S HA 0.710 5.185 4.470 0.008 0.000 0.270 297 S C -1.167 173.448 174.600 0.025 0.000 1.145 297 S CA -0.872 57.324 58.200 -0.008 0.000 0.852 297 S CB 2.323 65.519 63.200 -0.007 0.000 1.119 297 S HN 0.098 nan 8.310 nan 0.000 0.465 298 A N 1.678 124.544 122.820 0.077 0.000 2.476 298 A HA 0.689 5.014 4.320 0.008 0.000 0.280 298 A C -1.088 176.679 177.584 0.305 0.000 1.081 298 A CA -0.675 51.488 52.037 0.210 0.000 0.753 298 A CB 1.076 20.132 19.000 0.092 0.000 1.248 298 A HN 0.745 nan 8.150 nan 0.000 0.424 299 Q N 1.757 121.751 119.800 0.323 0.000 2.341 299 Q HA 0.629 4.974 4.340 0.008 0.000 0.268 299 Q C 0.005 176.073 176.000 0.113 0.000 1.013 299 Q CA -0.654 55.265 55.803 0.194 0.000 0.798 299 Q CB 2.291 31.087 28.738 0.097 0.000 1.253 299 Q HN 0.937 nan 8.270 nan 0.000 0.457 300 A N 3.400 126.300 122.820 0.135 0.000 2.462 300 A HA 0.256 4.581 4.320 0.008 0.000 0.243 300 A C -0.560 176.915 177.584 -0.182 0.000 1.076 300 A CA 0.160 52.192 52.037 -0.010 0.000 0.773 300 A CB 0.289 19.397 19.000 0.181 0.000 1.010 300 A HN 0.725 nan 8.150 nan 0.000 0.493 301 H N 0.280 119.227 119.070 -0.205 0.000 2.864 301 H HA 0.487 5.047 4.556 0.008 0.000 0.354 301 H C 1.339 176.626 175.328 -0.069 0.000 1.208 301 H CA -0.187 55.785 56.048 -0.126 0.000 1.191 301 H CB 2.050 31.717 29.762 -0.159 0.000 1.889 301 H HN 0.715 nan 8.280 nan 0.000 0.574 302 A N 0.300 123.164 122.820 0.073 0.000 1.948 302 A HA -0.163 4.161 4.320 0.008 0.000 0.220 302 A C 0.623 178.240 177.584 0.056 0.000 1.177 302 A CA 2.005 54.071 52.037 0.048 0.000 0.636 302 A CB -0.241 18.784 19.000 0.041 0.000 0.815 302 A HN 0.553 nan 8.150 nan 0.000 0.449 303 D N -1.953 118.491 120.400 0.075 0.000 2.454 303 D HA 0.465 5.110 4.640 0.008 0.000 0.247 303 D C 0.729 177.105 176.300 0.127 0.000 1.129 303 D CA 0.952 55.006 54.000 0.089 0.000 0.877 303 D CB 0.357 41.208 40.800 0.085 0.000 1.082 303 D HN 0.615 nan 8.370 nan 0.000 0.537 304 G N 2.623 111.488 108.800 0.109 0.000 2.550 304 G HA2 0.185 4.150 3.960 0.008 0.000 0.277 304 G HA3 0.185 4.150 3.960 0.008 0.000 0.277 304 G C 0.458 175.086 174.900 -0.453 0.000 1.190 304 G CA 0.063 45.170 45.100 0.011 0.000 0.971 304 G HN 1.189 nan 8.290 nan 0.000 0.559 305 G N -3.185 105.068 108.800 -0.913 0.000 2.554 305 G HA2 0.673 4.638 3.960 0.008 0.000 0.306 305 G HA3 0.673 4.638 3.960 0.008 0.000 0.306 305 G C -1.737 172.691 174.900 -0.787 0.000 1.320 305 G CA 0.494 44.814 45.100 -1.299 0.000 0.800 305 G HN 1.647 nan 8.290 nan 0.000 0.481 306 V N 0.632 120.290 119.914 -0.426 0.000 2.531 306 V HA 0.528 4.652 4.120 0.008 0.000 0.301 306 V C -0.182 175.920 176.094 0.012 0.000 1.034 306 V CA -0.562 61.618 62.300 -0.201 0.000 0.865 306 V CB 1.409 33.112 31.823 -0.199 0.000 0.995 306 V HN 0.619 nan 8.190 nan 0.000 0.424 307 L N 3.760 124.995 121.223 0.020 0.000 2.312 307 L HA 0.722 5.067 4.340 0.008 0.000 0.281 307 L C 0.853 177.660 176.870 -0.104 0.000 1.070 307 L CA -0.307 54.542 54.840 0.015 0.000 0.805 307 L CB 1.290 43.345 42.059 -0.008 0.000 1.174 307 L HN 0.762 nan 8.230 nan 0.000 0.434 308 G N 3.703 112.433 108.800 -0.116 0.000 2.335 308 G HA2 0.639 4.604 3.960 0.008 0.000 0.314 308 G HA3 0.639 4.604 3.960 0.008 0.000 0.314 308 G C -0.849 173.872 174.900 -0.299 0.000 1.129 308 G CA -0.361 44.624 45.100 -0.192 0.000 0.912 308 G HN 0.341 nan 8.290 nan 0.000 0.443 309 L N 1.590 122.478 121.223 -0.559 0.000 2.342 309 L HA 0.712 5.056 4.340 0.008 0.000 0.271 309 L C 0.229 176.754 176.870 -0.575 0.000 1.008 309 L CA -0.965 53.472 54.840 -0.673 0.000 0.818 309 L CB 2.544 43.839 42.059 -1.273 0.000 1.296 309 L HN 0.539 nan 8.230 nan 0.000 0.427 310 R N 1.060 121.360 120.500 -0.335 0.000 2.532 310 R HA 0.635 4.980 4.340 0.008 0.000 0.297 310 R C -1.305 174.907 176.300 -0.146 0.000 0.984 310 R CA -0.225 55.717 56.100 -0.263 0.000 0.884 310 R CB 1.940 32.121 30.300 -0.199 0.000 1.182 310 R HN 0.628 nan 8.270 nan 0.000 0.442 311 S N 5.394 120.970 115.700 -0.207 0.000 2.552 311 S HA 0.483 4.958 4.470 0.008 0.000 0.314 311 S C -0.900 173.756 174.600 0.093 0.000 1.099 311 S CA -0.724 57.468 58.200 -0.012 0.000 1.070 311 S CB 0.639 63.817 63.200 -0.036 0.000 0.998 311 S HN 0.546 nan 8.310 nan 0.000 0.474 312 L N 5.208 126.509 121.223 0.129 0.000 2.272 312 L HA 0.606 4.951 4.340 0.008 0.000 0.289 312 L C -0.713 176.066 176.870 -0.151 0.000 1.032 312 L CA -0.891 53.943 54.840 -0.009 0.000 0.810 312 L CB 1.651 43.749 42.059 0.064 0.000 1.205 312 L HN 0.361 nan 8.230 nan 0.000 0.422 313 V N 3.468 123.188 119.914 -0.322 0.000 2.513 313 V HA 0.443 4.568 4.120 0.008 0.000 0.299 313 V C -0.802 174.891 176.094 -0.669 0.000 1.035 313 V CA -0.614 61.498 62.300 -0.314 0.000 0.889 313 V CB 1.631 33.374 31.823 -0.134 0.000 0.988 313 V HN 0.417 nan 8.190 nan 0.000 0.440 314 Y N 1.654 121.751 120.300 -0.338 0.000 2.485 314 Y HA 0.746 5.300 4.550 0.007 0.000 0.345 314 Y C 0.352 176.003 175.900 -0.415 0.000 0.998 314 Y CA -0.777 57.061 58.100 -0.436 0.000 1.059 314 Y CB 2.057 40.042 38.460 -0.792 0.000 1.234 314 Y HN 0.701 nan 8.280 nan 0.000 0.461 315 A N 2.158 124.934 122.820 -0.073 0.000 2.292 315 A HA 0.622 4.947 4.320 0.008 0.000 0.319 315 A C -0.779 176.833 177.584 0.047 0.000 1.206 315 A CA -0.674 51.346 52.037 -0.028 0.000 0.835 315 A CB 0.322 19.317 19.000 -0.008 0.000 1.164 315 A HN 0.576 nan 8.150 nan 0.000 0.505 316 V N 3.416 123.387 119.914 0.096 0.000 2.585 316 V HA 0.215 4.340 4.120 0.008 0.000 0.296 316 V C 1.188 177.344 176.094 0.103 0.000 1.035 316 V CA 0.542 62.941 62.300 0.166 0.000 1.084 316 V CB 0.705 32.640 31.823 0.186 0.000 0.953 316 V HN 1.109 nan 8.190 nan 0.000 0.483 317 S N 3.239 118.997 115.700 0.096 0.000 2.655 317 S HA 0.223 4.698 4.470 0.008 0.000 0.265 317 S C 0.485 175.117 174.600 0.052 0.000 1.240 317 S CA -0.648 57.592 58.200 0.066 0.000 0.986 317 S CB 0.910 64.145 63.200 0.058 0.000 0.985 317 S HN 0.688 nan 8.310 nan 0.000 0.562 318 D N 0.556 120.979 120.400 0.038 0.000 2.340 318 D HA 0.190 4.835 4.640 0.008 0.000 0.220 318 D C 0.422 176.735 176.300 0.022 0.000 1.039 318 D CA 0.483 54.499 54.000 0.028 0.000 0.866 318 D CB 0.050 40.862 40.800 0.020 0.000 0.913 318 D HN 0.624 nan 8.370 nan 0.000 0.523 319 S N -1.792 113.922 115.700 0.023 0.000 2.596 319 S HA 0.580 5.055 4.470 0.008 0.000 0.270 319 S C 0.850 175.459 174.600 0.015 0.000 1.155 319 S CA -0.343 57.866 58.200 0.016 0.000 0.827 319 S CB 1.762 64.969 63.200 0.011 0.000 1.130 319 S HN -0.129 nan 8.310 nan 0.000 0.467 320 A N 1.063 123.887 122.820 0.007 0.000 2.076 320 A HA 0.067 4.392 4.320 0.008 0.000 0.220 320 A C 1.832 179.417 177.584 0.001 0.000 1.160 320 A CA 1.900 53.937 52.037 0.001 0.000 0.653 320 A CB -0.909 18.088 19.000 -0.006 0.000 0.801 320 A HN 1.434 nan 8.150 nan 0.000 0.455 321 S N -0.554 115.149 115.700 0.005 0.000 2.561 321 S HA 0.277 4.752 4.470 0.008 0.000 0.245 321 S C -0.243 174.364 174.600 0.011 0.000 1.001 321 S CA -0.511 57.692 58.200 0.006 0.000 1.002 321 S CB -0.262 62.941 63.200 0.004 0.000 0.805 321 S HN 0.535 nan 8.310 nan 0.000 0.458 322 E N 2.572 122.782 120.200 0.017 0.000 2.275 322 E HA 0.399 4.754 4.350 0.008 0.000 0.270 322 E C -2.824 173.795 176.600 0.031 0.000 0.882 322 E CA -2.417 53.997 56.400 0.024 0.000 0.758 322 E CB 1.940 31.656 29.700 0.027 0.000 1.195 322 E HN 0.253 nan 8.360 nan 0.000 0.419 323 P HA 0.056 nan 4.420 nan 0.000 0.271 323 P C -0.667 176.672 177.300 0.065 0.000 1.216 323 P CA -0.213 62.912 63.100 0.042 0.000 0.776 323 P CB 0.748 32.472 31.700 0.040 0.000 0.881 324 D N 1.865 122.315 120.400 0.083 0.000 2.357 324 D HA 0.162 4.807 4.640 0.008 0.000 0.242 324 D C 0.832 177.218 176.300 0.142 0.000 1.153 324 D CA 0.232 54.306 54.000 0.123 0.000 0.918 324 D CB 0.632 41.542 40.800 0.182 0.000 1.181 324 D HN 0.406 nan 8.370 nan 0.000 0.435 325 R N 0.055 120.652 120.500 0.162 0.000 2.670 325 R HA 0.395 4.740 4.340 0.008 0.000 0.289 325 R C -0.382 176.031 176.300 0.188 0.000 0.965 325 R CA -0.978 55.220 56.100 0.163 0.000 0.899 325 R CB 1.465 31.817 30.300 0.087 0.000 1.173 325 R HN 0.308 nan 8.270 nan 0.000 0.456 326 Q N 1.958 121.850 119.800 0.152 0.000 2.313 326 Q HA 0.121 4.466 4.340 0.008 0.000 0.266 326 Q C 0.472 176.387 176.000 -0.141 0.000 0.989 326 Q CA -0.264 55.440 55.803 -0.165 0.000 0.890 326 Q CB 1.408 30.052 28.738 -0.157 0.000 1.200 326 Q HN 0.739 nan 8.270 nan 0.000 0.396 327 V N 2.298 122.082 119.914 -0.217 0.000 3.570 327 V HA 0.416 4.541 4.120 0.008 0.000 0.257 327 V C 0.243 176.258 176.094 -0.132 0.000 1.272 327 V CA -0.082 62.136 62.300 -0.137 0.000 1.079 327 V CB 0.492 32.239 31.823 -0.128 0.000 0.829 327 V HN 0.625 nan 8.190 nan 0.000 0.454 328 L N 0.914 122.029 121.223 -0.179 0.000 2.506 328 L HA 0.665 5.010 4.340 0.008 0.000 0.257 328 L C -2.451 174.370 176.870 -0.082 0.000 0.964 328 L CA -0.210 54.543 54.840 -0.145 0.000 0.836 328 L CB 2.477 44.438 42.059 -0.162 0.000 1.384 328 L HN 0.258 nan 8.230 nan 0.000 0.410 329 D N 4.174 124.562 120.400 -0.020 0.000 2.620 329 D HA 0.485 5.130 4.640 0.008 0.000 0.252 329 D C -1.361 175.067 176.300 0.214 0.000 1.207 329 D CA -0.076 53.964 54.000 0.066 0.000 0.884 329 D CB 1.247 42.047 40.800 -0.001 0.000 1.262 329 D HN 0.451 nan 8.370 nan 0.000 0.552 330 W N 3.124 124.418 121.300 -0.010 0.000 3.032 330 W HA 0.760 5.424 4.660 0.006 0.000 0.341 330 W C -1.377 175.240 176.519 0.163 0.000 1.202 330 W CA -1.170 56.225 57.345 0.083 0.000 1.132 330 W CB 0.442 29.948 29.460 0.076 0.000 1.465 330 W HN 0.454 nan 8.180 nan 0.000 0.576 331 R N 1.242 121.802 120.500 0.100 0.000 2.698 331 R HA 0.822 5.167 4.340 0.008 0.000 0.275 331 R C -1.725 174.639 176.300 0.106 0.000 1.001 331 R CA -0.528 55.498 56.100 -0.124 0.000 0.896 331 R CB 1.915 32.176 30.300 -0.065 0.000 1.218 331 R HN 0.574 nan 8.270 nan 0.000 0.462 332 F N -0.853 118.940 119.950 -0.262 0.000 2.711 332 F HA 0.799 5.330 4.527 0.007 0.000 0.313 332 F C -1.194 174.584 175.800 -0.038 0.000 1.141 332 F CA -0.983 56.996 58.000 -0.034 0.000 0.941 332 F CB 1.751 40.725 39.000 -0.044 0.000 1.349 332 F HN 0.782 nan 8.300 nan 0.000 0.464 333 S N 1.108 116.887 115.700 0.132 0.000 2.566 333 S HA 0.957 5.432 4.470 0.008 0.000 0.298 333 S C -1.031 173.643 174.600 0.123 0.000 1.083 333 S CA -0.297 57.893 58.200 -0.016 0.000 0.978 333 S CB 1.626 64.826 63.200 0.001 0.000 1.073 333 S HN 1.602 nan 8.310 nan 0.000 0.491 334 A N 1.569 124.394 122.820 0.008 0.000 2.449 334 A HA 0.722 5.047 4.320 0.008 0.000 0.302 334 A C -1.058 176.463 177.584 -0.105 0.000 1.048 334 A CA -0.774 51.280 52.037 0.028 0.000 0.708 334 A CB 1.303 20.361 19.000 0.097 0.000 1.274 334 A HN 1.078 nan 8.150 nan 0.000 0.410 335 L N 1.135 122.234 121.223 -0.205 0.000 2.349 335 L HA 0.554 4.898 4.340 0.008 0.000 0.275 335 L C 0.134 176.766 176.870 -0.396 0.000 1.115 335 L CA 0.536 55.154 54.840 -0.370 0.000 0.820 335 L CB 1.045 42.788 42.059 -0.526 0.000 1.135 335 L HN 0.762 nan 8.230 nan 0.000 0.445 336 Q N 4.271 123.846 119.800 -0.375 0.000 2.292 336 Q HA 0.364 4.709 4.340 0.008 0.000 0.270 336 Q C -1.124 174.716 176.000 -0.267 0.000 1.024 336 Q CA -0.590 55.045 55.803 -0.280 0.000 0.768 336 Q CB 1.022 29.799 28.738 0.065 0.000 1.250 336 Q HN 0.656 nan 8.270 nan 0.000 0.447 337 F N 0.000 119.817 119.950 -0.221 0.000 2.286 337 F HA 0.000 4.532 4.527 0.009 0.000 0.279 337 F CA 0.000 57.910 58.000 -0.151 0.000 1.383 337 F CB 0.000 38.807 39.000 -0.321 0.000 1.145 337 F HN 0.000 nan 8.300 nan 0.000 0.574