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 3kve_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRNPLEEcFR ETDYEEFLEI ARNGLKKTSN PKHVVVVGAG MSGLSAAYVL DATA SEQUENCE AGAGHKVTVL EASERAGGRV RTHRNSKEGW YANLGPMRIP EKHRIVREYI DATA SEQUENCE RKFGLNLNEF SQENDNAWYF IKNIRKRVGE VNKDPGLLKY PVKPSEEGKS DATA SEQUENCE AGQLYEESLG SAVKDLKRTN cSYILNKYDT YSTKEYLIKE GNLSPGAVDM DATA SEQUENCE IGDLLNEDSG YYVSFIESLK HDDIFAYEKR FDEIVGGMDQ LPTSMYRAIE DATA SEQUENCE EKVKFNARVI KIQQNANQVT VTYQTPEKDT SSNTADYVIV CTTSRAARRI DATA SEQUENCE QFEPPLPPKK QHALRSVHYR SGTKIFLTcS SKFWEDDGIH GGKSTTDLPS DATA SEQUENCE RFIYYPNHNF STGVGVIIAY GIGDDANFFQ ALKFKDCADI VFNDLSLIHQ DATA SEQUENCE LPKEEIQSFc YPSMIQKWSL DKYAMGAITT FTPYQFQRFS EALTAPQGRI DATA SEQUENCE FFAGEYTAEA HGWIDSTIKS GLTAARDVNR ASEQ 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.361 176.300 0.102 0.000 2.045 3 D CA 0.000 54.103 54.000 0.171 0.000 0.868 3 D CB 0.000 40.847 40.800 0.078 0.000 0.688 4 R N 0.509 121.013 120.500 0.006 0.000 1.198 4 R HA -0.139 4.213 4.340 0.020 0.000 0.414 4 R C -0.655 175.215 176.300 -0.717 0.000 1.352 4 R CA 0.144 56.072 56.100 -0.286 0.000 1.314 4 R CB -0.541 29.664 30.300 -0.158 0.000 3.677 4 R HN 0.655 nan 8.270 nan 0.000 0.487 5 N N 5.036 123.043 118.700 -1.155 0.000 2.447 5 N HA 0.051 4.803 4.740 0.020 0.000 0.263 5 N C -1.400 173.904 175.510 -0.343 0.000 1.226 5 N CA -1.446 51.011 53.050 -0.988 0.000 0.906 5 N CB 0.792 38.923 38.487 -0.594 0.000 1.060 5 N HN 0.275 nan 8.380 nan 0.000 0.468 6 P HA -0.118 nan 4.420 nan 0.000 0.221 6 P C 0.834 178.109 177.300 -0.042 0.000 1.145 6 P CA 1.183 64.251 63.100 -0.054 0.000 0.795 6 P CB 0.367 32.078 31.700 0.019 0.000 0.775 7 L N -0.245 120.963 121.223 -0.024 0.000 2.667 7 L HA 0.105 4.457 4.340 0.020 0.000 0.232 7 L C 2.361 179.196 176.870 -0.059 0.000 1.138 7 L CA 0.005 54.829 54.840 -0.026 0.000 0.921 7 L CB -0.770 41.319 42.059 0.050 0.000 1.180 7 L HN 0.023 nan 8.230 nan 0.000 0.487 8 E N 1.416 121.578 120.200 -0.063 0.000 2.169 8 E HA -0.333 4.029 4.350 0.020 0.000 0.202 8 E C 1.478 178.034 176.600 -0.074 0.000 1.016 8 E CA 2.075 58.441 56.400 -0.057 0.000 0.817 8 E CB -0.421 29.203 29.700 -0.126 0.000 0.736 8 E HN 0.715 nan 8.360 nan 0.000 0.462 9 E N 0.267 120.401 120.200 -0.109 0.000 2.338 9 E HA -0.130 4.232 4.350 0.020 0.000 0.197 9 E C 1.695 178.191 176.600 -0.174 0.000 1.007 9 E CA 1.203 57.534 56.400 -0.115 0.000 0.849 9 E CB -0.240 29.404 29.700 -0.093 0.000 0.774 9 E HN 0.397 nan 8.360 nan 0.000 0.506 10 c N -0.092 118.318 118.600 -0.316 0.000 2.533 10 c HA 0.167 4.749 4.570 0.020 0.000 0.272 10 c C 1.557 175.294 174.090 -0.589 0.000 1.371 10 c CA -0.262 55.764 56.329 -0.506 0.000 1.758 10 c CB -0.889 41.192 42.510 -0.715 0.000 1.972 10 c HN 0.365 nan 8.230 nan 0.000 0.522 11 F N 0.346 120.236 119.950 -0.099 0.000 2.731 11 F HA 0.265 4.801 4.527 0.014 0.000 0.298 11 F C 1.221 176.957 175.800 -0.108 0.000 1.106 11 F CA -0.250 57.683 58.000 -0.111 0.000 1.329 11 F CB -0.410 38.516 39.000 -0.124 0.000 1.100 11 F HN -0.120 nan 8.300 nan 0.000 0.592 12 R N 2.271 122.777 120.500 0.011 0.000 2.458 12 R HA 0.059 4.411 4.340 0.020 0.000 0.303 12 R C -0.082 176.216 176.300 -0.003 0.000 1.013 12 R CA 0.313 56.396 56.100 -0.029 0.000 1.026 12 R CB -0.100 30.169 30.300 -0.052 0.000 0.948 12 R HN 0.277 nan 8.270 nan 0.000 0.417 13 E N 1.879 122.094 120.200 0.025 0.000 2.167 13 E HA 0.030 4.392 4.350 0.020 0.000 0.284 13 E C 0.565 177.230 176.600 0.109 0.000 1.016 13 E CA -0.133 56.320 56.400 0.089 0.000 0.817 13 E CB 1.176 30.975 29.700 0.166 0.000 1.080 13 E HN 0.668 nan 8.360 nan 0.000 0.397 14 T N -0.875 113.729 114.554 0.082 0.000 3.160 14 T HA -0.104 4.258 4.350 0.020 0.000 0.257 14 T C 0.836 175.591 174.700 0.092 0.000 1.147 14 T CA 0.686 62.827 62.100 0.067 0.000 1.064 14 T CB -0.035 68.856 68.868 0.038 0.000 0.949 14 T HN 0.490 nan 8.240 nan 0.000 0.526 15 D N -0.827 119.661 120.400 0.147 0.000 2.433 15 D HA 0.004 4.656 4.640 0.020 0.000 0.211 15 D C 1.310 177.753 176.300 0.237 0.000 1.114 15 D CA -0.565 53.531 54.000 0.159 0.000 0.837 15 D CB -0.712 40.213 40.800 0.210 0.000 0.984 15 D HN 0.389 nan 8.370 nan 0.000 0.505 16 Y N 1.992 122.365 120.300 0.122 0.000 2.128 16 Y HA -0.211 4.354 4.550 0.025 0.000 0.284 16 Y C 2.087 178.040 175.900 0.090 0.000 1.154 16 Y CA 2.007 60.178 58.100 0.119 0.000 1.149 16 Y CB 0.191 38.675 38.460 0.041 0.000 0.976 16 Y HN -0.133 nan 8.280 nan 0.000 0.505 17 E N 0.437 120.745 120.200 0.179 0.000 2.085 17 E HA -0.237 4.125 4.350 0.020 0.000 0.194 17 E C 2.014 178.587 176.600 -0.045 0.000 0.994 17 E CA 1.605 58.046 56.400 0.068 0.000 0.801 17 E CB -0.323 29.410 29.700 0.054 0.000 0.743 17 E HN 0.677 nan 8.360 nan 0.000 0.453 18 E N -0.207 119.933 120.200 -0.101 0.000 2.033 18 E HA -0.192 4.170 4.350 0.020 0.000 0.199 18 E C 1.979 178.403 176.600 -0.294 0.000 1.011 18 E CA 1.347 57.592 56.400 -0.259 0.000 0.815 18 E CB -0.278 29.132 29.700 -0.483 0.000 0.755 18 E HN 0.202 nan 8.360 nan 0.000 0.451 19 F N 0.677 120.544 119.950 -0.139 0.000 2.259 19 F HA -0.090 4.448 4.527 0.018 0.000 0.298 19 F C 2.215 177.886 175.800 -0.215 0.000 1.088 19 F CA 0.587 58.485 58.000 -0.170 0.000 1.358 19 F CB -0.245 38.637 39.000 -0.197 0.000 1.040 19 F HN 0.050 nan 8.300 nan 0.000 0.505 20 L N 0.052 121.190 121.223 -0.142 0.000 2.042 20 L HA -0.221 4.131 4.340 0.020 0.000 0.210 20 L C 2.627 179.434 176.870 -0.106 0.000 1.076 20 L CA 1.724 56.476 54.840 -0.146 0.000 0.749 20 L CB -0.372 41.626 42.059 -0.103 0.000 0.893 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 E N 0.372 120.514 120.200 -0.095 0.000 2.106 21 E HA -0.196 4.166 4.350 0.020 0.000 0.192 21 E C 2.216 178.764 176.600 -0.087 0.000 0.984 21 E CA 1.091 57.435 56.400 -0.093 0.000 0.806 21 E CB -0.043 29.601 29.700 -0.094 0.000 0.750 21 E HN 0.557 nan 8.360 nan 0.000 0.458 22 I N 0.679 121.203 120.570 -0.077 0.000 2.252 22 I HA -0.236 3.946 4.170 0.020 0.000 0.245 22 I C 2.519 178.647 176.117 0.019 0.000 1.102 22 I CA 0.937 62.226 61.300 -0.019 0.000 1.385 22 I CB -0.275 37.739 38.000 0.024 0.000 1.064 22 I HN 0.041 nan 8.210 nan 0.000 0.414 23 A N 1.161 123.978 122.820 -0.004 0.000 1.892 23 A HA -0.279 4.053 4.320 0.020 0.000 0.218 23 A C 2.468 179.849 177.584 -0.338 0.000 1.188 23 A CA 2.268 54.226 52.037 -0.131 0.000 0.631 23 A CB -0.658 18.221 19.000 -0.203 0.000 0.822 23 A HN 0.468 nan 8.150 nan 0.000 0.447 24 R N -1.477 118.876 120.500 -0.245 0.000 2.112 24 R HA 0.016 4.368 4.340 0.020 0.000 0.216 24 R C 0.674 176.890 176.300 -0.139 0.000 1.080 24 R CA 1.442 57.403 56.100 -0.232 0.000 0.996 24 R CB -0.223 29.969 30.300 -0.180 0.000 0.902 24 R HN 0.449 nan 8.270 nan 0.000 0.449 25 N N 0.088 118.733 118.700 -0.092 0.000 2.220 25 N HA 0.145 4.897 4.740 0.020 0.000 0.195 25 N C 0.053 175.543 175.510 -0.033 0.000 1.123 25 N CA 0.952 53.966 53.050 -0.060 0.000 0.874 25 N CB 1.476 39.927 38.487 -0.060 0.000 0.995 25 N HN 0.437 nan 8.380 nan 0.000 0.498 26 G N 0.952 109.747 108.800 -0.008 0.000 2.707 26 G HA2 -0.189 3.783 3.960 0.020 0.000 0.686 26 G HA3 -0.189 3.783 3.960 0.020 0.000 0.686 26 G C -0.638 174.265 174.900 0.006 0.000 1.315 26 G CA -0.800 44.314 45.100 0.023 0.000 0.832 26 G HN 0.108 nan 8.290 nan 0.000 0.573 27 L N 0.373 121.608 121.223 0.021 0.000 2.472 27 L HA 0.324 4.676 4.340 0.020 0.000 0.260 27 L C 1.516 178.376 176.870 -0.017 0.000 1.209 27 L CA -0.533 54.309 54.840 0.002 0.000 0.817 27 L CB 0.361 42.437 42.059 0.028 0.000 1.106 27 L HN 0.564 nan 8.230 nan 0.000 0.479 28 K N 1.528 121.912 120.400 -0.027 0.000 2.504 28 K HA -0.075 4.257 4.320 0.020 0.000 0.278 28 K C -0.146 176.435 176.600 -0.033 0.000 1.025 28 K CA 0.254 56.523 56.287 -0.031 0.000 1.093 28 K CB 0.167 32.650 32.500 -0.028 0.000 0.873 28 K HN 0.279 nan 8.250 nan 0.000 0.483 29 K N 1.587 121.958 120.400 -0.048 0.000 2.518 29 K HA -0.060 4.272 4.320 0.020 0.000 0.276 29 K C 0.344 176.889 176.600 -0.092 0.000 0.974 29 K CA 0.573 56.815 56.287 -0.076 0.000 0.986 29 K CB 0.549 33.006 32.500 -0.072 0.000 0.901 29 K HN 0.435 nan 8.250 nan 0.000 0.497 30 T N 0.399 114.848 114.554 -0.175 0.000 2.922 30 T HA 0.232 4.594 4.350 0.020 0.000 0.285 30 T C 0.548 175.169 174.700 -0.131 0.000 1.005 30 T CA -0.288 61.699 62.100 -0.188 0.000 1.061 30 T CB 0.499 69.092 68.868 -0.458 0.000 1.007 30 T HN 0.596 nan 8.240 nan 0.000 0.502 31 S N 2.593 118.249 115.700 -0.072 0.000 2.650 31 S HA 0.291 4.773 4.470 0.020 0.000 0.240 31 S C 0.242 174.829 174.600 -0.022 0.000 1.007 31 S CA -0.604 57.568 58.200 -0.047 0.000 0.984 31 S CB -0.042 63.142 63.200 -0.028 0.000 0.910 31 S HN 0.577 nan 8.310 nan 0.000 0.509 32 N N 2.288 120.980 118.700 -0.013 0.000 2.716 32 N HA 0.394 5.146 4.740 0.020 0.000 0.245 32 N C -3.499 172.060 175.510 0.082 0.000 1.495 32 N CA -1.300 51.773 53.050 0.039 0.000 0.759 32 N CB 1.341 39.869 38.487 0.069 0.000 1.261 32 N HN 0.093 nan 8.380 nan 0.000 0.515 33 P HA 0.214 nan 4.420 nan 0.000 0.271 33 P C -0.312 177.146 177.300 0.264 0.000 1.216 33 P CA -0.010 63.138 63.100 0.081 0.000 0.776 33 P CB 0.942 32.632 31.700 -0.018 0.000 0.881 34 K N 1.129 121.837 120.400 0.512 0.000 2.280 34 K HA 0.338 4.670 4.320 0.020 0.000 0.234 34 K C -0.248 176.512 176.600 0.267 0.000 1.028 34 K CA -0.628 55.833 56.287 0.289 0.000 0.882 34 K CB 0.953 33.600 32.500 0.246 0.000 1.194 34 K HN 0.603 nan 8.250 nan 0.000 0.458 35 H N 0.607 119.723 119.070 0.077 0.000 2.594 35 H HA 0.350 4.918 4.556 0.020 0.000 0.304 35 H C -1.064 174.287 175.328 0.038 0.000 1.068 35 H CA -0.671 55.405 56.048 0.046 0.000 1.308 35 H CB 0.667 30.443 29.762 0.022 0.000 1.409 35 H HN 0.025 nan 8.280 nan 0.000 0.460 36 V N 6.752 126.675 119.914 0.015 0.000 2.417 36 V HA 0.137 4.268 4.120 0.020 0.000 0.291 36 V C 0.085 176.075 176.094 -0.173 0.000 1.024 36 V CA -0.828 61.422 62.300 -0.083 0.000 0.861 36 V CB 1.441 33.225 31.823 -0.066 0.000 0.985 36 V HN 0.495 nan 8.190 nan 0.000 0.436 37 V N 5.463 125.241 119.914 -0.227 0.000 2.607 37 V HA 0.359 4.491 4.120 0.020 0.000 0.289 37 V C 0.041 176.071 176.094 -0.107 0.000 1.053 37 V CA -0.288 61.898 62.300 -0.190 0.000 0.996 37 V CB 1.846 33.550 31.823 -0.199 0.000 0.995 37 V HN 0.622 nan 8.190 nan 0.000 0.476 38 V N 5.469 125.326 119.914 -0.094 0.000 2.378 38 V HA 0.303 4.435 4.120 0.020 0.000 0.288 38 V C -0.118 175.931 176.094 -0.076 0.000 1.016 38 V CA -0.604 61.654 62.300 -0.069 0.000 0.840 38 V CB 1.919 33.712 31.823 -0.049 0.000 0.994 38 V HN 0.618 nan 8.190 nan 0.000 0.431 39 V N 4.924 124.804 119.914 -0.056 0.000 2.405 39 V HA 0.699 4.831 4.120 0.020 0.000 0.264 39 V C 0.811 176.897 176.094 -0.013 0.000 1.048 39 V CA 0.696 62.971 62.300 -0.042 0.000 0.966 39 V CB 0.281 32.095 31.823 -0.015 0.000 1.015 39 V HN 1.283 nan 8.190 nan 0.000 0.477 40 G N 4.219 113.001 108.800 -0.030 0.000 3.055 40 G HA2 0.244 4.216 3.960 0.020 0.000 0.686 40 G HA3 0.244 4.216 3.960 0.020 0.000 0.686 40 G C -0.116 174.773 174.900 -0.018 0.000 1.087 40 G CA -0.348 44.745 45.100 -0.012 0.000 0.779 40 G HN 1.515 nan 8.290 nan 0.000 0.599 41 A N 1.866 124.673 122.820 -0.022 0.000 3.012 41 A HA 0.752 5.084 4.320 0.020 0.000 0.295 41 A C 1.444 179.024 177.584 -0.006 0.000 1.338 41 A CA 1.146 53.177 52.037 -0.010 0.000 0.981 41 A CB -0.350 18.651 19.000 0.001 0.000 1.091 41 A HN 2.140 nan 8.150 nan 0.000 0.602 42 G N -1.199 107.599 108.800 -0.004 0.000 2.516 42 G HA2 0.371 4.343 3.960 0.020 0.000 0.276 42 G HA3 0.371 4.343 3.960 0.020 0.000 0.276 42 G C 1.011 175.899 174.900 -0.020 0.000 1.390 42 G CA -0.432 44.663 45.100 -0.007 0.000 1.050 42 G HN 0.116 nan 8.290 nan 0.000 0.519 43 M N 0.403 119.986 119.600 -0.028 0.000 2.117 43 M HA -0.101 4.391 4.480 0.020 0.000 0.262 43 M C 2.844 179.111 176.300 -0.054 0.000 1.065 43 M CA 1.822 57.092 55.300 -0.049 0.000 1.114 43 M CB -1.481 31.094 32.600 -0.042 0.000 1.361 43 M HN 0.627 nan 8.290 nan 0.000 0.408 44 S N -0.460 115.223 115.700 -0.028 0.000 2.371 44 S HA -0.028 4.454 4.470 0.020 0.000 0.224 44 S C 2.162 176.749 174.600 -0.021 0.000 1.029 44 S CA 1.137 59.320 58.200 -0.029 0.000 0.978 44 S CB -1.365 61.829 63.200 -0.010 0.000 0.833 44 S HN 0.482 nan 8.310 nan 0.000 0.466 45 G N 2.224 111.020 108.800 -0.006 0.000 2.459 45 G HA2 -0.077 3.895 3.960 0.020 0.000 0.217 45 G HA3 -0.077 3.895 3.960 0.020 0.000 0.217 45 G C 1.463 176.359 174.900 -0.007 0.000 1.183 45 G CA 0.983 46.079 45.100 -0.006 0.000 0.776 45 G HN 0.484 nan 8.290 nan 0.000 0.552 46 L N 0.621 121.835 121.223 -0.014 0.000 2.046 46 L HA -0.085 4.266 4.340 0.020 0.000 0.208 46 L C 3.252 180.123 176.870 0.002 0.000 1.077 46 L CA 1.231 56.069 54.840 -0.002 0.000 0.747 46 L CB -0.352 41.688 42.059 -0.032 0.000 0.896 46 L HN 0.188 nan 8.230 nan 0.000 0.432 47 S N -0.158 115.500 115.700 -0.070 0.000 2.348 47 S HA -0.195 4.287 4.470 0.020 0.000 0.221 47 S C 2.201 176.822 174.600 0.034 0.000 1.033 47 S CA 1.206 59.347 58.200 -0.097 0.000 1.010 47 S CB -0.423 62.681 63.200 -0.160 0.000 0.891 47 S HN 0.496 nan 8.310 nan 0.000 0.442 48 A N 2.036 124.861 122.820 0.008 0.000 1.859 48 A HA -0.099 4.233 4.320 0.020 0.000 0.217 48 A C 2.415 180.020 177.584 0.035 0.000 1.198 48 A CA 2.244 54.288 52.037 0.011 0.000 0.629 48 A CB -1.500 17.488 19.000 -0.018 0.000 0.830 48 A HN 0.558 nan 8.150 nan 0.000 0.446 49 A N -1.633 121.210 122.820 0.038 0.000 1.884 49 A HA -0.219 4.113 4.320 0.020 0.000 0.219 49 A C 2.203 179.839 177.584 0.087 0.000 1.197 49 A CA 2.072 54.137 52.037 0.047 0.000 0.637 49 A CB -1.063 17.962 19.000 0.041 0.000 0.827 49 A HN 0.849 nan 8.150 nan 0.000 0.450 50 Y N 1.011 121.321 120.300 0.017 0.000 2.097 50 Y HA -0.235 4.327 4.550 0.020 0.000 0.282 50 Y C 2.555 178.503 175.900 0.079 0.000 1.152 50 Y CA 2.727 60.863 58.100 0.059 0.000 1.136 50 Y CB -0.366 38.147 38.460 0.089 0.000 0.975 50 Y HN 0.210 nan 8.280 nan 0.000 0.498 51 V N -2.329 117.704 119.914 0.198 0.000 2.515 51 V HA -0.186 3.946 4.120 0.020 0.000 0.250 51 V C 2.138 178.251 176.094 0.032 0.000 1.058 51 V CA 1.395 63.767 62.300 0.120 0.000 1.064 51 V CB -1.003 30.946 31.823 0.209 0.000 0.675 51 V HN 0.354 nan 8.190 nan 0.000 0.461 52 L N 1.004 122.255 121.223 0.047 0.000 2.093 52 L HA 0.123 4.475 4.340 0.020 0.000 0.208 52 L C 2.829 179.750 176.870 0.085 0.000 1.085 52 L CA 2.163 57.059 54.840 0.093 0.000 0.755 52 L CB -1.666 40.414 42.059 0.036 0.000 0.904 52 L HN 0.439 nan 8.230 nan 0.000 0.435 53 A N -0.556 122.262 122.820 -0.003 0.000 1.898 53 A HA -0.050 4.282 4.320 0.020 0.000 0.216 53 A C 2.387 179.900 177.584 -0.119 0.000 1.181 53 A CA 1.404 53.411 52.037 -0.050 0.000 0.620 53 A CB -1.147 17.808 19.000 -0.075 0.000 0.819 53 A HN 0.417 nan 8.150 nan 0.000 0.442 54 G N -0.536 108.139 108.800 -0.209 0.000 2.462 54 G HA2 0.019 3.991 3.960 0.020 0.000 0.220 54 G HA3 0.019 3.991 3.960 0.020 0.000 0.220 54 G C 1.412 176.241 174.900 -0.118 0.000 1.121 54 G CA 1.202 46.175 45.100 -0.213 0.000 0.758 54 G HN 0.867 nan 8.290 nan 0.000 0.559 55 A N -0.683 122.089 122.820 -0.080 0.000 2.251 55 A HA 0.495 4.827 4.320 0.020 0.000 0.209 55 A C 1.979 179.447 177.584 -0.194 0.000 1.187 55 A CA 1.179 53.162 52.037 -0.090 0.000 0.823 55 A CB -0.309 18.685 19.000 -0.011 0.000 0.846 55 A HN 1.548 nan 8.150 nan 0.000 0.486 56 G N -1.517 107.184 108.800 -0.165 0.000 2.194 56 G HA2 -0.201 3.771 3.960 0.020 0.000 0.236 56 G HA3 -0.201 3.771 3.960 0.020 0.000 0.236 56 G C 0.197 174.985 174.900 -0.187 0.000 0.987 56 G CA 0.156 45.144 45.100 -0.187 0.000 0.635 56 G HN 0.622 nan 8.290 nan 0.000 0.520 57 H N 0.607 119.664 119.070 -0.021 0.000 2.679 57 H HA 0.323 4.891 4.556 0.020 0.000 0.369 57 H C 0.416 175.750 175.328 0.010 0.000 1.178 57 H CA 0.298 56.348 56.048 0.004 0.000 1.419 57 H CB 0.871 30.637 29.762 0.007 0.000 1.458 57 H HN 0.125 nan 8.280 nan 0.000 0.605 58 K N 2.548 123.065 120.400 0.194 0.000 2.267 58 K HA 0.221 4.553 4.320 0.020 0.000 0.282 58 K C -0.614 176.113 176.600 0.212 0.000 1.078 58 K CA -0.416 55.952 56.287 0.134 0.000 0.903 58 K CB 0.175 32.717 32.500 0.069 0.000 1.111 58 K HN 0.408 nan 8.250 nan 0.000 0.475 59 V N 1.158 121.152 119.914 0.133 0.000 2.547 59 V HA 0.593 4.725 4.120 0.020 0.000 0.299 59 V C -0.496 175.660 176.094 0.103 0.000 1.040 59 V CA -0.419 61.947 62.300 0.110 0.000 0.913 59 V CB 1.840 33.689 31.823 0.043 0.000 0.992 59 V HN 0.612 nan 8.190 nan 0.000 0.449 60 T N 4.370 118.970 114.554 0.076 0.000 2.864 60 T HA 0.499 4.860 4.350 0.020 0.000 0.299 60 T C -0.487 174.172 174.700 -0.068 0.000 1.011 60 T CA -0.279 61.839 62.100 0.031 0.000 0.975 60 T CB 1.172 70.116 68.868 0.127 0.000 0.962 60 T HN 0.718 nan 8.240 nan 0.000 0.448 61 V N 5.510 125.371 119.914 -0.090 0.000 2.364 61 V HA 0.376 4.508 4.120 0.020 0.000 0.272 61 V C 0.022 175.999 176.094 -0.194 0.000 1.036 61 V CA -0.667 61.560 62.300 -0.121 0.000 0.880 61 V CB 0.883 32.652 31.823 -0.091 0.000 0.991 61 V HN 0.739 nan 8.190 nan 0.000 0.460 62 L N 4.899 125.991 121.223 -0.217 0.000 2.264 62 L HA 0.531 4.883 4.340 0.020 0.000 0.287 62 L C -0.029 176.736 176.870 -0.176 0.000 1.039 62 L CA -0.310 54.358 54.840 -0.287 0.000 0.829 62 L CB 1.230 43.045 42.059 -0.406 0.000 1.211 62 L HN 0.646 nan 8.230 nan 0.000 0.427 63 E N 2.520 122.629 120.200 -0.151 0.000 2.158 63 E HA 0.480 4.842 4.350 0.020 0.000 0.271 63 E C 0.339 176.929 176.600 -0.018 0.000 0.911 63 E CA -0.305 56.056 56.400 -0.066 0.000 0.767 63 E CB 2.051 31.736 29.700 -0.025 0.000 1.120 63 E HN 0.531 nan 8.360 nan 0.000 0.405 64 A N 3.641 126.428 122.820 -0.055 0.000 1.929 64 A HA 0.021 4.353 4.320 0.020 0.000 0.216 64 A C 1.186 178.689 177.584 -0.135 0.000 1.176 64 A CA 1.278 53.304 52.037 -0.018 0.000 0.628 64 A CB -0.665 18.402 19.000 0.112 0.000 0.816 64 A HN 0.698 nan 8.150 nan 0.000 0.444 65 S N -0.748 114.644 115.700 -0.514 0.000 2.681 65 S HA 0.279 4.761 4.470 0.020 0.000 0.270 65 S C 0.395 174.859 174.600 -0.226 0.000 1.209 65 S CA -0.056 57.804 58.200 -0.567 0.000 0.988 65 S CB 0.663 63.242 63.200 -1.034 0.000 1.006 65 S HN 0.400 nan 8.310 nan 0.000 0.558 66 E N 0.310 120.363 120.200 -0.245 0.000 2.516 66 E HA 0.009 4.371 4.350 0.020 0.000 0.199 66 E C 0.642 176.736 176.600 -0.843 0.000 1.069 66 E CA 0.313 56.493 56.400 -0.365 0.000 0.876 66 E CB -0.151 29.414 29.700 -0.225 0.000 0.843 66 E HN 0.615 nan 8.360 nan 0.000 0.530 67 R N -1.268 118.784 120.500 -0.747 0.000 2.781 67 R HA 0.722 5.073 4.340 0.020 0.000 0.268 67 R C -1.487 174.614 176.300 -0.333 0.000 1.047 67 R CA -0.987 54.631 56.100 -0.802 0.000 0.925 67 R CB 1.002 31.032 30.300 -0.450 0.000 1.246 67 R HN -0.076 nan 8.270 nan 0.000 0.456 68 A N -0.555 122.114 122.820 -0.252 0.000 2.350 68 A HA 0.769 5.101 4.320 0.020 0.000 0.324 68 A C 0.634 178.169 177.584 -0.082 0.000 1.118 68 A CA -0.116 51.872 52.037 -0.082 0.000 0.783 68 A CB 1.219 20.127 19.000 -0.154 0.000 1.236 68 A HN 1.354 nan 8.150 nan 0.000 0.457 69 G N 0.339 109.114 108.800 -0.043 0.000 2.545 69 G HA2 0.349 4.320 3.960 0.020 0.000 0.195 69 G HA3 0.349 4.320 3.960 0.020 0.000 0.195 69 G C 1.634 176.522 174.900 -0.019 0.000 1.009 69 G CA 0.960 46.039 45.100 -0.033 0.000 0.703 69 G HN 2.796 nan 8.290 nan 0.000 0.479 70 G N 0.550 109.345 108.800 -0.010 0.000 2.565 70 G HA2 -0.318 3.654 3.960 0.020 0.000 0.295 70 G HA3 -0.318 3.654 3.960 0.020 0.000 0.295 70 G C 0.805 175.730 174.900 0.043 0.000 1.165 70 G CA 1.285 46.394 45.100 0.016 0.000 0.977 70 G HN 1.144 nan 8.290 nan 0.000 0.546 71 R N -0.079 120.368 120.500 -0.088 0.000 2.316 71 R HA 0.272 4.624 4.340 0.020 0.000 0.202 71 R C 0.977 177.144 176.300 -0.221 0.000 1.029 71 R CA 0.727 56.600 56.100 -0.378 0.000 1.018 71 R CB -0.033 29.876 30.300 -0.651 0.000 0.888 71 R HN 0.310 nan 8.270 nan 0.000 0.471 72 V N 1.823 121.696 119.914 -0.069 0.000 2.313 72 V HA 0.224 4.356 4.120 0.020 0.000 0.252 72 V C 0.113 176.235 176.094 0.046 0.000 1.112 72 V CA -0.206 62.082 62.300 -0.019 0.000 0.984 72 V CB 0.148 31.954 31.823 -0.029 0.000 1.157 72 V HN 0.144 nan 8.190 nan 0.000 0.493 73 R N 2.722 123.301 120.500 0.130 0.000 2.621 73 R HA 0.652 5.004 4.340 0.020 0.000 0.284 73 R C -1.057 175.317 176.300 0.124 0.000 0.998 73 R CA -0.368 55.819 56.100 0.146 0.000 0.895 73 R CB 2.193 32.658 30.300 0.274 0.000 1.195 73 R HN 0.564 nan 8.270 nan 0.000 0.450 74 T N 2.689 117.270 114.554 0.046 0.000 2.812 74 T HA 0.196 4.558 4.350 0.020 0.000 0.282 74 T C -1.061 173.650 174.700 0.020 0.000 0.990 74 T CA -0.569 61.550 62.100 0.032 0.000 0.960 74 T CB 0.959 69.788 68.868 -0.065 0.000 0.948 74 T HN 0.554 nan 8.240 nan 0.000 0.438 75 H N 2.496 121.520 119.070 -0.076 0.000 2.525 75 H HA 0.608 5.176 4.556 0.020 0.000 0.339 75 H C -0.056 175.171 175.328 -0.169 0.000 1.109 75 H CA -0.251 55.709 56.048 -0.146 0.000 1.352 75 H CB 0.616 30.256 29.762 -0.203 0.000 1.461 75 H HN 0.433 nan 8.280 nan 0.000 0.533 76 R N 3.125 123.056 120.500 -0.948 0.000 2.807 76 R HA 0.303 4.655 4.340 0.020 0.000 0.276 76 R C -0.989 174.562 176.300 -1.250 0.000 0.979 76 R CA -1.127 54.431 56.100 -0.904 0.000 0.928 76 R CB 1.316 31.343 30.300 -0.455 0.000 1.191 76 R HN 0.662 nan 8.270 nan 0.000 0.471 77 N N 0.461 118.446 118.700 -1.192 0.000 2.609 77 N HA 0.084 4.836 4.740 0.020 0.000 0.268 77 N C -0.422 174.710 175.510 -0.631 0.000 1.106 77 N CA -0.202 52.311 53.050 -0.895 0.000 0.823 77 N CB 1.433 39.263 38.487 -1.094 0.000 1.263 77 N HN 0.527 nan 8.380 nan 0.000 0.533 78 S N 2.787 118.260 115.700 -0.378 0.000 2.368 78 S HA -0.155 4.326 4.470 0.020 0.000 0.225 78 S C 1.653 176.154 174.600 -0.165 0.000 1.030 78 S CA 0.950 59.010 58.200 -0.233 0.000 0.999 78 S CB -0.017 63.088 63.200 -0.158 0.000 0.844 78 S HN 0.535 nan 8.310 nan 0.000 0.459 79 K N 1.552 121.867 120.400 -0.142 0.000 2.034 79 K HA -0.152 4.180 4.320 0.020 0.000 0.214 79 K C 1.760 178.341 176.600 -0.032 0.000 1.051 79 K CA 1.816 58.062 56.287 -0.068 0.000 0.931 79 K CB -0.230 32.242 32.500 -0.046 0.000 0.715 79 K HN 0.494 nan 8.250 nan 0.000 0.446 80 E N -1.420 118.754 120.200 -0.044 0.000 2.479 80 E HA 0.151 4.513 4.350 0.020 0.000 0.193 80 E C 0.092 176.741 176.600 0.081 0.000 1.049 80 E CA 0.286 56.750 56.400 0.107 0.000 0.870 80 E CB 0.456 30.371 29.700 0.357 0.000 0.944 80 E HN 0.459 nan 8.360 nan 0.000 0.492 81 G N 2.775 111.510 108.800 -0.109 0.000 2.370 81 G HA2 -0.223 3.749 3.960 0.020 0.000 0.293 81 G HA3 -0.223 3.749 3.960 0.020 0.000 0.293 81 G C -0.415 174.315 174.900 -0.283 0.000 0.992 81 G CA 0.702 45.730 45.100 -0.119 0.000 1.247 81 G HN 0.304 nan 8.290 nan 0.000 0.505 82 W N 0.278 121.225 121.300 -0.588 0.000 3.137 82 W HA 0.698 5.370 4.660 0.019 0.000 0.324 82 W C -0.733 175.449 176.519 -0.563 0.000 1.253 82 W CA -1.934 54.662 57.345 -1.249 0.000 1.183 82 W CB 0.688 29.472 29.460 -1.126 0.000 1.424 82 W HN 0.561 nan 8.180 nan 0.000 0.566 83 Y N 0.320 120.581 120.300 -0.065 0.000 2.633 83 Y HA 0.898 5.460 4.550 0.019 0.000 0.339 83 Y C -1.265 174.911 175.900 0.459 0.000 1.045 83 Y CA -1.980 56.161 58.100 0.067 0.000 1.098 83 Y CB 1.357 39.843 38.460 0.043 0.000 1.296 83 Y HN 0.747 nan 8.280 nan 0.000 0.494 84 A N 2.224 125.355 122.820 0.520 0.000 2.381 84 A HA 0.488 4.819 4.320 0.020 0.000 0.299 84 A C -1.555 176.184 177.584 0.257 0.000 1.049 84 A CA -1.090 51.133 52.037 0.311 0.000 0.715 84 A CB 0.733 19.560 19.000 -0.289 0.000 1.222 84 A HN 0.754 nan 8.150 nan 0.000 0.428 85 N N 2.345 121.286 118.700 0.401 0.000 2.442 85 N HA 0.213 4.964 4.740 0.020 0.000 0.265 85 N C 0.732 176.420 175.510 0.297 0.000 1.138 85 N CA -0.013 53.203 53.050 0.278 0.000 0.956 85 N CB 1.253 39.901 38.487 0.268 0.000 1.067 85 N HN 0.646 nan 8.380 nan 0.000 0.474 86 L N 0.749 122.133 121.223 0.268 0.000 2.477 86 L HA 0.199 4.551 4.340 0.020 0.000 0.220 86 L C 1.667 178.917 176.870 0.634 0.000 1.106 86 L CA 0.273 55.354 54.840 0.402 0.000 0.851 86 L CB 0.076 42.251 42.059 0.193 0.000 0.994 86 L HN 0.529 nan 8.230 nan 0.000 0.462 87 G N -0.524 108.544 108.800 0.446 0.000 3.267 87 G HA2 0.287 4.259 3.960 0.020 0.000 0.200 87 G HA3 0.287 4.259 3.960 0.020 0.000 0.200 87 G C -2.396 172.470 174.900 -0.056 0.000 1.603 87 G CA -0.289 44.904 45.100 0.156 0.000 0.753 87 G HN -0.123 nan 8.290 nan 0.000 0.755 88 P HA 0.029 nan 4.420 nan 0.000 0.263 88 P C 0.286 177.553 177.300 -0.055 0.000 1.168 88 P CA 1.108 64.149 63.100 -0.098 0.000 0.759 88 P CB 0.571 32.242 31.700 -0.049 0.000 0.782 89 M N 2.049 121.578 119.600 -0.118 0.000 2.114 89 M HA 0.195 4.687 4.480 0.020 0.000 0.325 89 M C 0.049 176.177 176.300 -0.287 0.000 0.946 89 M CA -0.047 55.169 55.300 -0.139 0.000 1.137 89 M CB 0.963 33.428 32.600 -0.225 0.000 2.041 89 M HN 0.143 nan 8.290 nan 0.000 0.692 90 R N 1.078 121.420 120.500 -0.263 0.000 2.725 90 R HA 0.805 5.157 4.340 0.020 0.000 0.277 90 R C -1.701 174.723 176.300 0.206 0.000 0.987 90 R CA -0.732 55.265 56.100 -0.173 0.000 0.901 90 R CB 2.022 32.002 30.300 -0.534 0.000 1.207 90 R HN 0.253 nan 8.270 nan 0.000 0.463 91 I N 2.177 122.883 120.570 0.227 0.000 2.468 91 I HA 0.333 4.515 4.170 0.020 0.000 0.285 91 I C -2.400 173.641 176.117 -0.127 0.000 1.039 91 I CA -2.836 58.544 61.300 0.133 0.000 1.074 91 I CB 2.613 40.686 38.000 0.122 0.000 1.228 91 I HN 0.359 nan 8.210 nan 0.000 0.436 92 P HA -0.014 nan 4.420 nan 0.000 0.266 92 P C 0.654 177.597 177.300 -0.595 0.000 1.195 92 P CA 0.116 62.568 63.100 -1.079 0.000 0.768 92 P CB 0.775 31.558 31.700 -1.527 0.000 0.838 93 E N 3.776 123.660 120.200 -0.526 0.000 2.097 93 E HA -0.270 4.092 4.350 0.020 0.000 0.196 93 E C 1.355 177.826 176.600 -0.215 0.000 1.000 93 E CA 1.481 57.717 56.400 -0.275 0.000 0.804 93 E CB -0.060 29.504 29.700 -0.226 0.000 0.740 93 E HN 0.445 nan 8.360 nan 0.000 0.454 94 K N -0.193 120.034 120.400 -0.288 0.000 2.555 94 K HA -0.077 4.255 4.320 0.020 0.000 0.193 94 K C -0.031 176.557 176.600 -0.020 0.000 1.032 94 K CA 0.629 56.808 56.287 -0.180 0.000 1.004 94 K CB -0.241 32.121 32.500 -0.230 0.000 0.804 94 K HN 0.255 nan 8.250 nan 0.000 0.496 95 H N 1.449 120.397 119.070 -0.202 0.000 2.923 95 H HA 0.189 4.757 4.556 0.020 0.000 0.251 95 H C 0.449 175.802 175.328 0.041 0.000 1.741 95 H CA -0.568 55.431 56.048 -0.082 0.000 1.387 95 H CB 0.506 30.184 29.762 -0.140 0.000 1.740 95 H HN 0.224 nan 8.280 nan 0.000 0.544 96 R N 1.231 121.868 120.500 0.229 0.000 2.115 96 R HA -0.057 4.295 4.340 0.020 0.000 0.226 96 R C 1.778 178.139 176.300 0.102 0.000 1.100 96 R CA 0.776 56.973 56.100 0.161 0.000 0.980 96 R CB 0.232 30.656 30.300 0.207 0.000 0.875 96 R HN 0.517 nan 8.270 nan 0.000 0.445 97 I N 0.639 121.274 120.570 0.107 0.000 2.142 97 I HA -0.271 3.911 4.170 0.020 0.000 0.240 97 I C 2.455 178.657 176.117 0.142 0.000 1.078 97 I CA 1.388 62.705 61.300 0.030 0.000 1.343 97 I CB -0.502 37.470 38.000 -0.048 0.000 1.046 97 I HN 0.028 nan 8.210 nan 0.000 0.405 98 V N -0.535 119.479 119.914 0.167 0.000 2.332 98 V HA -0.263 3.869 4.120 0.020 0.000 0.248 98 V C 2.452 178.642 176.094 0.159 0.000 1.055 98 V CA 1.609 64.032 62.300 0.205 0.000 1.038 98 V CB -1.122 30.805 31.823 0.173 0.000 0.651 98 V HN 0.318 nan 8.190 nan 0.000 0.450 99 R N 0.420 120.982 120.500 0.103 0.000 2.120 99 R HA -0.161 4.191 4.340 0.020 0.000 0.234 99 R C 2.401 178.703 176.300 0.003 0.000 1.123 99 R CA 1.725 57.859 56.100 0.058 0.000 0.975 99 R CB -0.366 29.958 30.300 0.040 0.000 0.866 99 R HN 0.697 nan 8.270 nan 0.000 0.446 100 E N 0.043 120.209 120.200 -0.056 0.000 2.072 100 E HA -0.170 4.192 4.350 0.020 0.000 0.191 100 E C 1.324 177.756 176.600 -0.279 0.000 0.985 100 E CA 1.447 57.732 56.400 -0.192 0.000 0.801 100 E CB -0.245 29.276 29.700 -0.299 0.000 0.750 100 E HN 0.339 nan 8.360 nan 0.000 0.452 101 Y N 0.201 120.433 120.300 -0.113 0.000 2.333 101 Y HA -0.059 4.503 4.550 0.019 0.000 0.290 101 Y C 2.118 177.969 175.900 -0.083 0.000 1.144 101 Y CA 1.185 59.166 58.100 -0.197 0.000 1.228 101 Y CB -0.192 38.247 38.460 -0.034 0.000 0.985 101 Y HN 0.097 nan 8.280 nan 0.000 0.542 102 I N -0.023 120.628 120.570 0.135 0.000 2.193 102 I HA -0.285 3.897 4.170 0.020 0.000 0.240 102 I C 2.559 178.715 176.117 0.065 0.000 1.084 102 I CA 1.556 62.941 61.300 0.142 0.000 1.365 102 I CB -0.342 37.728 38.000 0.117 0.000 1.064 102 I HN 0.120 nan 8.210 nan 0.000 0.410 103 R N 1.787 122.284 120.500 -0.006 0.000 2.096 103 R HA -0.212 4.140 4.340 0.020 0.000 0.235 103 R C 2.142 178.396 176.300 -0.076 0.000 1.127 103 R CA 1.777 57.859 56.100 -0.030 0.000 0.968 103 R CB -0.589 29.685 30.300 -0.044 0.000 0.861 103 R HN 0.210 nan 8.270 nan 0.000 0.440 104 K N -0.120 120.161 120.400 -0.198 0.000 2.063 104 K HA -0.127 4.205 4.320 0.020 0.000 0.208 104 K C 0.874 177.299 176.600 -0.293 0.000 1.048 104 K CA 1.514 57.596 56.287 -0.341 0.000 0.928 104 K CB -0.075 32.047 32.500 -0.630 0.000 0.713 104 K HN 0.258 nan 8.250 nan 0.000 0.442 105 F N 0.382 120.345 119.950 0.021 0.000 2.797 105 F HA 0.254 4.793 4.527 0.020 0.000 0.302 105 F C 1.108 176.920 175.800 0.019 0.000 1.130 105 F CA 0.437 58.450 58.000 0.022 0.000 1.387 105 F CB 0.238 39.246 39.000 0.014 0.000 1.107 105 F HN 0.235 nan 8.300 nan 0.000 0.577 106 G N 1.553 110.431 108.800 0.130 0.000 2.324 106 G HA2 -0.274 3.698 3.960 0.020 0.000 0.292 106 G HA3 -0.274 3.698 3.960 0.020 0.000 0.292 106 G C -0.366 174.588 174.900 0.090 0.000 1.079 106 G CA -0.235 44.917 45.100 0.088 0.000 1.026 106 G HN 0.312 nan 8.290 nan 0.000 0.506 107 L N -0.079 121.200 121.223 0.094 0.000 2.329 107 L HA 0.425 4.777 4.340 0.020 0.000 0.279 107 L C 0.747 177.655 176.870 0.063 0.000 1.014 107 L CA -0.995 53.893 54.840 0.080 0.000 0.814 107 L CB 1.415 43.531 42.059 0.096 0.000 1.257 107 L HN 0.258 nan 8.230 nan 0.000 0.424 108 N N 2.791 121.524 118.700 0.055 0.000 2.503 108 N HA 0.450 5.202 4.740 0.020 0.000 0.267 108 N C -1.017 174.531 175.510 0.064 0.000 1.214 108 N CA -0.593 52.490 53.050 0.055 0.000 0.959 108 N CB 1.254 39.773 38.487 0.054 0.000 1.142 108 N HN 0.314 nan 8.380 nan 0.000 0.455 109 L N 1.217 122.480 121.223 0.067 0.000 2.334 109 L HA 0.425 4.777 4.340 0.020 0.000 0.272 109 L C -0.260 176.667 176.870 0.095 0.000 1.020 109 L CA -0.789 54.102 54.840 0.084 0.000 0.812 109 L CB 1.608 43.713 42.059 0.077 0.000 1.264 109 L HN 0.613 nan 8.230 nan 0.000 0.439 110 N N 0.375 119.151 118.700 0.128 0.000 2.235 110 N HA 0.153 4.905 4.740 0.020 0.000 0.293 110 N C -1.124 174.496 175.510 0.184 0.000 1.083 110 N CA -0.663 52.472 53.050 0.141 0.000 0.801 110 N CB 2.053 40.633 38.487 0.155 0.000 1.559 110 N HN 0.566 nan 8.380 nan 0.000 0.472 111 E N 2.733 123.030 120.200 0.161 0.000 2.344 111 E HA 0.078 4.440 4.350 0.020 0.000 0.270 111 E C -1.152 175.601 176.600 0.255 0.000 1.021 111 E CA -0.221 56.297 56.400 0.196 0.000 0.887 111 E CB 0.421 30.205 29.700 0.140 0.000 0.997 111 E HN 0.452 nan 8.360 nan 0.000 0.429 112 F N 3.914 123.973 119.950 0.183 0.000 2.371 112 F HA 0.243 4.781 4.527 0.017 0.000 0.363 112 F C -0.613 175.289 175.800 0.170 0.000 1.122 112 F CA -0.520 57.590 58.000 0.182 0.000 1.129 112 F CB 0.998 40.118 39.000 0.200 0.000 1.173 112 F HN 0.244 nan 8.300 nan 0.000 0.489 113 S N 6.199 121.857 115.700 -0.070 0.000 2.499 113 S HA 0.107 4.589 4.470 0.020 0.000 0.275 113 S C 0.943 175.543 174.600 -0.000 0.000 1.257 113 S CA -0.733 57.474 58.200 0.013 0.000 1.050 113 S CB 1.391 64.570 63.200 -0.033 0.000 0.937 113 S HN 0.679 nan 8.310 nan 0.000 0.490 114 Q N 1.669 121.560 119.800 0.151 0.000 2.172 114 Q HA 0.117 4.469 4.340 0.020 0.000 0.200 114 Q C 0.143 176.181 176.000 0.063 0.000 0.964 114 Q CA 1.081 56.978 55.803 0.156 0.000 0.855 114 Q CB 0.240 29.047 28.738 0.116 0.000 0.918 114 Q HN 0.688 nan 8.270 nan 0.000 0.444 115 E N 0.873 121.092 120.200 0.033 0.000 2.335 115 E HA 0.186 4.548 4.350 0.020 0.000 0.280 115 E C -1.331 175.264 176.600 -0.009 0.000 0.918 115 E CA -0.364 56.035 56.400 -0.001 0.000 0.765 115 E CB 1.535 31.247 29.700 0.021 0.000 1.218 115 E HN 0.134 nan 8.360 nan 0.000 0.425 116 N N 1.838 120.514 118.700 -0.040 0.000 2.312 116 N HA 0.202 4.953 4.740 0.020 0.000 0.296 116 N C -0.198 175.269 175.510 -0.073 0.000 1.193 116 N CA -0.377 52.648 53.050 -0.042 0.000 0.773 116 N CB 1.513 39.978 38.487 -0.036 0.000 1.435 116 N HN 0.216 nan 8.380 nan 0.000 0.484 117 D N -0.160 120.201 120.400 -0.065 0.000 2.350 117 D HA -0.017 4.635 4.640 0.020 0.000 0.216 117 D C 0.543 176.743 176.300 -0.168 0.000 0.968 117 D CA 0.777 54.729 54.000 -0.081 0.000 0.894 117 D CB 0.045 40.812 40.800 -0.055 0.000 0.909 117 D HN 0.485 nan 8.370 nan 0.000 0.520 118 N N 0.079 118.660 118.700 -0.198 0.000 2.353 118 N HA 0.074 4.826 4.740 0.020 0.000 0.185 118 N C 0.562 175.772 175.510 -0.500 0.000 1.098 118 N CA -0.021 52.836 53.050 -0.322 0.000 0.872 118 N CB 0.526 38.886 38.487 -0.212 0.000 0.970 118 N HN 0.054 nan 8.380 nan 0.000 0.467 119 A N 0.302 122.904 122.820 -0.364 0.000 2.327 119 A HA 0.345 4.676 4.320 0.020 0.000 0.255 119 A C -0.577 176.749 177.584 -0.431 0.000 1.099 119 A CA -0.065 51.769 52.037 -0.339 0.000 0.801 119 A CB 0.217 19.121 19.000 -0.159 0.000 1.062 119 A HN 0.242 nan 8.150 nan 0.000 0.496 120 W N -1.359 119.864 121.300 -0.129 0.000 2.606 120 W HA 0.574 5.248 4.660 0.022 0.000 0.332 120 W C -1.085 175.335 176.519 -0.164 0.000 1.052 120 W CA -0.029 57.264 57.345 -0.086 0.000 1.223 120 W CB 1.167 30.571 29.460 -0.093 0.000 1.383 120 W HN 0.552 nan 8.180 nan 0.000 0.524 121 Y N 2.121 122.618 120.300 0.328 0.000 2.342 121 Y HA 0.416 4.976 4.550 0.018 0.000 0.334 121 Y C -0.572 175.501 175.900 0.288 0.000 1.067 121 Y CA -0.927 57.310 58.100 0.229 0.000 1.128 121 Y CB 1.089 39.635 38.460 0.144 0.000 1.200 121 Y HN 0.227 nan 8.280 nan 0.000 0.464 122 F N 5.567 125.632 119.950 0.192 0.000 2.676 122 F HA 0.557 5.095 4.527 0.019 0.000 0.371 122 F C -1.658 174.172 175.800 0.050 0.000 1.141 122 F CA -0.705 57.343 58.000 0.081 0.000 1.133 122 F CB 0.246 39.240 39.000 -0.011 0.000 1.376 122 F HN 0.231 nan 8.300 nan 0.000 0.491 123 I N 5.335 125.817 120.570 -0.147 0.000 2.466 123 I HA 0.252 4.434 4.170 0.020 0.000 0.289 123 I C 0.206 176.154 176.117 -0.282 0.000 1.026 123 I CA -0.951 60.282 61.300 -0.111 0.000 1.078 123 I CB 1.851 39.842 38.000 -0.016 0.000 1.249 123 I HN 0.516 nan 8.210 nan 0.000 0.429 124 K N 4.120 124.386 120.400 -0.222 0.000 3.071 124 K HA -0.275 4.056 4.320 0.020 0.000 0.262 124 K C 0.205 176.619 176.600 -0.309 0.000 0.977 124 K CA 0.922 57.071 56.287 -0.229 0.000 0.721 124 K CB -1.094 31.256 32.500 -0.251 0.000 1.293 124 K HN 0.821 nan 8.250 nan 0.000 0.475 125 N N -1.423 116.978 118.700 -0.498 0.000 2.828 125 N HA -0.201 4.551 4.740 0.020 0.000 0.248 125 N C -0.690 174.418 175.510 -0.671 0.000 1.044 125 N CA 1.394 54.053 53.050 -0.653 0.000 0.851 125 N CB -0.565 37.780 38.487 -0.236 0.000 1.136 125 N HN 0.406 nan 8.380 nan 0.000 0.572 126 I N 0.636 120.835 120.570 -0.617 0.000 2.336 126 I HA 0.244 4.426 4.170 0.020 0.000 0.292 126 I C 0.580 176.470 176.117 -0.377 0.000 0.991 126 I CA -0.388 60.683 61.300 -0.382 0.000 1.227 126 I CB 1.536 39.397 38.000 -0.231 0.000 1.366 126 I HN 0.049 nan 8.210 nan 0.000 0.466 127 R N 6.975 127.376 120.500 -0.165 0.000 2.275 127 R HA 0.492 4.844 4.340 0.020 0.000 0.326 127 R C -1.235 175.229 176.300 0.273 0.000 0.973 127 R CA -0.541 55.615 56.100 0.094 0.000 0.854 127 R CB 0.650 31.034 30.300 0.141 0.000 1.156 127 R HN 0.552 nan 8.270 nan 0.000 0.487 128 K N 3.523 124.171 120.400 0.413 0.000 2.498 128 K HA 0.388 4.720 4.320 0.020 0.000 0.254 128 K C -0.637 176.209 176.600 0.410 0.000 0.933 128 K CA -1.167 55.355 56.287 0.392 0.000 0.806 128 K CB 2.106 34.716 32.500 0.183 0.000 1.301 128 K HN 0.427 nan 8.250 nan 0.000 0.432 129 R N 1.064 121.620 120.500 0.093 0.000 2.698 129 R HA -0.009 4.343 4.340 0.020 0.000 0.266 129 R C 1.286 177.602 176.300 0.027 0.000 1.026 129 R CA 0.012 55.945 56.100 -0.278 0.000 1.102 129 R CB 0.180 30.236 30.300 -0.406 0.000 0.978 129 R HN 0.429 nan 8.270 nan 0.000 0.436 130 V N 2.472 122.381 119.914 -0.007 0.000 2.453 130 V HA -0.249 3.883 4.120 0.020 0.000 0.252 130 V C 2.236 178.401 176.094 0.119 0.000 1.068 130 V CA 2.463 64.869 62.300 0.178 0.000 1.070 130 V CB -0.691 31.122 31.823 -0.016 0.000 0.664 130 V HN 1.013 nan 8.190 nan 0.000 0.461 131 G N -0.843 107.957 108.800 -0.000 0.000 2.396 131 G HA2 -0.153 3.819 3.960 0.020 0.000 0.214 131 G HA3 -0.153 3.819 3.960 0.020 0.000 0.214 131 G C 1.402 176.307 174.900 0.009 0.000 1.166 131 G CA 0.565 45.662 45.100 -0.004 0.000 0.793 131 G HN 0.556 nan 8.290 nan 0.000 0.533 132 E N 0.148 120.350 120.200 0.003 0.000 2.085 132 E HA -0.116 4.246 4.350 0.020 0.000 0.194 132 E C 2.618 179.229 176.600 0.019 0.000 0.994 132 E CA 1.134 57.542 56.400 0.014 0.000 0.801 132 E CB -0.141 29.574 29.700 0.025 0.000 0.743 132 E HN 0.323 nan 8.360 nan 0.000 0.453 133 V N 1.464 121.400 119.914 0.036 0.000 2.591 133 V HA -0.187 3.945 4.120 0.020 0.000 0.249 133 V C 1.588 177.672 176.094 -0.018 0.000 1.053 133 V CA 1.614 63.898 62.300 -0.027 0.000 1.068 133 V CB -0.538 31.184 31.823 -0.169 0.000 0.689 133 V HN 0.257 nan 8.190 nan 0.000 0.462 134 N N -0.091 118.631 118.700 0.036 0.000 2.270 134 N HA -0.128 4.623 4.740 0.020 0.000 0.181 134 N C 1.836 177.355 175.510 0.016 0.000 1.016 134 N CA 0.819 53.888 53.050 0.032 0.000 0.870 134 N CB -0.091 38.428 38.487 0.052 0.000 0.979 134 N HN 0.424 nan 8.380 nan 0.000 0.431 135 K N -0.007 120.400 120.400 0.012 0.000 2.148 135 K HA -0.085 4.247 4.320 0.020 0.000 0.204 135 K C -0.233 176.370 176.600 0.005 0.000 1.050 135 K CA 0.874 57.166 56.287 0.008 0.000 0.942 135 K CB 0.188 32.693 32.500 0.007 0.000 0.724 135 K HN 0.086 nan 8.250 nan 0.000 0.446 136 D N -1.314 119.085 120.400 -0.001 0.000 2.411 136 D HA 0.140 4.792 4.640 0.020 0.000 0.239 136 D C -2.433 173.857 176.300 -0.016 0.000 1.307 136 D CA -1.820 52.177 54.000 -0.004 0.000 0.930 136 D CB 1.383 42.182 40.800 -0.002 0.000 1.395 136 D HN -0.255 nan 8.370 nan 0.000 0.536 137 P HA 0.008 nan 4.420 nan 0.000 0.218 137 P C 1.531 178.832 177.300 0.002 0.000 1.148 137 P CA 1.034 64.120 63.100 -0.024 0.000 0.822 137 P CB 0.288 31.983 31.700 -0.009 0.000 0.784 138 G N -0.112 108.693 108.800 0.008 0.000 2.479 138 G HA2 -0.238 3.733 3.960 0.020 0.000 0.220 138 G HA3 -0.238 3.733 3.960 0.020 0.000 0.220 138 G C 1.305 176.199 174.900 -0.010 0.000 1.115 138 G CA 0.264 45.372 45.100 0.014 0.000 0.757 138 G HN 0.159 nan 8.290 nan 0.000 0.560 139 L N 0.218 121.427 121.223 -0.022 0.000 2.263 139 L HA 0.021 4.373 4.340 0.020 0.000 0.216 139 L C 2.443 179.271 176.870 -0.070 0.000 1.111 139 L CA 1.094 55.911 54.840 -0.038 0.000 0.773 139 L CB -0.529 41.513 42.059 -0.028 0.000 0.906 139 L HN 0.275 nan 8.230 nan 0.000 0.439 140 L N -0.911 120.266 121.223 -0.076 0.000 2.628 140 L HA 0.071 4.422 4.340 0.020 0.000 0.229 140 L C 0.729 177.415 176.870 -0.306 0.000 1.137 140 L CA -0.172 54.570 54.840 -0.165 0.000 0.909 140 L CB -0.097 41.906 42.059 -0.093 0.000 1.137 140 L HN 0.147 nan 8.230 nan 0.000 0.470 141 K N -0.948 119.359 120.400 -0.155 0.000 3.160 141 K HA -0.229 4.103 4.320 0.020 0.000 0.280 141 K C -0.563 175.935 176.600 -0.170 0.000 1.154 141 K CA 0.826 57.023 56.287 -0.151 0.000 0.822 141 K CB -2.430 29.967 32.500 -0.171 0.000 1.239 141 K HN 0.291 nan 8.250 nan 0.000 0.489 142 Y N 2.183 122.462 120.300 -0.035 0.000 2.465 142 Y HA 0.074 4.637 4.550 0.021 0.000 0.331 142 Y C -1.089 174.802 175.900 -0.015 0.000 1.102 142 Y CA -1.623 56.465 58.100 -0.021 0.000 1.358 142 Y CB 0.281 38.732 38.460 -0.016 0.000 1.213 142 Y HN -0.004 nan 8.280 nan 0.000 0.525 143 P HA 0.015 nan 4.420 nan 0.000 0.249 143 P C -0.435 176.909 177.300 0.072 0.000 1.737 143 P CA 0.118 63.262 63.100 0.073 0.000 1.128 143 P CB -0.518 31.212 31.700 0.050 0.000 1.942 144 V N 0.097 120.051 119.914 0.067 0.000 3.170 144 V HA 0.408 4.540 4.120 0.020 0.000 0.309 144 V C 0.651 176.758 176.094 0.022 0.000 1.071 144 V CA -1.066 61.259 62.300 0.041 0.000 1.063 144 V CB 0.897 32.743 31.823 0.038 0.000 1.123 144 V HN 0.097 nan 8.190 nan 0.000 0.464 145 K N 1.867 122.273 120.400 0.010 0.000 2.219 145 K HA 0.268 4.600 4.320 0.020 0.000 0.258 145 K C -1.732 174.871 176.600 0.005 0.000 1.008 145 K CA -1.180 55.108 56.287 0.003 0.000 0.928 145 K CB 0.750 33.247 32.500 -0.005 0.000 0.983 145 K HN 0.458 nan 8.250 nan 0.000 0.484 146 P HA -0.241 nan 4.420 nan 0.000 0.216 146 P C 1.062 178.364 177.300 0.003 0.000 1.157 146 P CA 1.595 64.697 63.100 0.003 0.000 0.880 146 P CB 0.075 31.776 31.700 0.001 0.000 0.791 147 S N -1.048 114.652 115.700 -0.000 0.000 2.537 147 S HA -0.132 4.350 4.470 0.020 0.000 0.240 147 S C 1.354 175.955 174.600 0.002 0.000 0.981 147 S CA 0.985 59.185 58.200 -0.000 0.000 0.948 147 S CB -0.977 62.221 63.200 -0.005 0.000 0.759 147 S HN 0.323 nan 8.310 nan 0.000 0.531 148 E N 0.650 120.852 120.200 0.003 0.000 2.538 148 E HA 0.154 4.516 4.350 0.020 0.000 0.207 148 E C -0.214 176.392 176.600 0.010 0.000 1.002 148 E CA -0.223 56.180 56.400 0.005 0.000 0.952 148 E CB 0.363 30.064 29.700 0.001 0.000 1.031 148 E HN 0.657 nan 8.360 nan 0.000 0.476 149 E N 0.513 120.719 120.200 0.011 0.000 2.390 149 E HA 0.146 4.508 4.350 0.020 0.000 0.261 149 E C 0.681 177.289 176.600 0.013 0.000 1.076 149 E CA 0.145 56.553 56.400 0.014 0.000 0.905 149 E CB 0.688 30.395 29.700 0.011 0.000 0.984 149 E HN 0.266 nan 8.360 nan 0.000 0.427 150 G N 2.529 111.337 108.800 0.013 0.000 2.395 150 G HA2 -0.330 3.642 3.960 0.020 0.000 0.300 150 G HA3 -0.330 3.642 3.960 0.020 0.000 0.300 150 G C -0.270 174.637 174.900 0.011 0.000 0.998 150 G CA 0.843 45.950 45.100 0.011 0.000 1.046 150 G HN 0.346 nan 8.290 nan 0.000 0.513 151 K N 0.215 120.622 120.400 0.011 0.000 2.397 151 K HA 0.545 4.877 4.320 0.020 0.000 0.253 151 K C 0.630 177.235 176.600 0.008 0.000 0.932 151 K CA -0.206 56.089 56.287 0.013 0.000 0.795 151 K CB 1.712 34.223 32.500 0.018 0.000 1.159 151 K HN 0.369 nan 8.250 nan 0.000 0.424 152 S N 1.221 116.927 115.700 0.011 0.000 2.566 152 S HA 0.065 4.546 4.470 0.020 0.000 0.280 152 S C 1.458 176.064 174.600 0.010 0.000 1.343 152 S CA 0.037 58.240 58.200 0.005 0.000 1.036 152 S CB 1.226 64.437 63.200 0.018 0.000 0.866 152 S HN 0.735 nan 8.310 nan 0.000 0.526 153 A N 3.205 126.021 122.820 -0.006 0.000 1.915 153 A HA -0.077 4.255 4.320 0.020 0.000 0.220 153 A C 2.282 179.905 177.584 0.065 0.000 1.198 153 A CA 2.330 54.372 52.037 0.010 0.000 0.647 153 A CB -1.980 17.021 19.000 0.003 0.000 0.825 153 A HN 1.277 nan 8.150 nan 0.000 0.456 154 G N -1.570 107.258 108.800 0.047 0.000 2.421 154 G HA2 -0.277 3.694 3.960 0.020 0.000 0.216 154 G HA3 -0.277 3.694 3.960 0.020 0.000 0.216 154 G C 1.646 176.597 174.900 0.084 0.000 1.171 154 G CA 1.084 46.210 45.100 0.043 0.000 0.775 154 G HN 0.632 nan 8.290 nan 0.000 0.543 155 Q N -0.346 119.493 119.800 0.065 0.000 2.119 155 Q HA 0.029 4.381 4.340 0.020 0.000 0.201 155 Q C 2.660 178.715 176.000 0.092 0.000 0.972 155 Q CA 0.726 56.572 55.803 0.073 0.000 0.847 155 Q CB -0.161 28.606 28.738 0.048 0.000 0.903 155 Q HN 0.518 nan 8.270 nan 0.000 0.433 156 L N -0.548 120.727 121.223 0.087 0.000 2.083 156 L HA -0.210 4.142 4.340 0.020 0.000 0.209 156 L C 2.319 179.263 176.870 0.124 0.000 1.083 156 L CA 1.323 56.211 54.840 0.079 0.000 0.752 156 L CB -0.566 41.524 42.059 0.051 0.000 0.899 156 L HN 0.314 nan 8.230 nan 0.000 0.433 157 Y N 0.651 120.989 120.300 0.063 0.000 2.163 157 Y HA -0.278 4.281 4.550 0.015 0.000 0.288 157 Y C 2.723 178.695 175.900 0.121 0.000 1.136 157 Y CA 1.879 60.043 58.100 0.107 0.000 1.147 157 Y CB 0.054 38.578 38.460 0.105 0.000 0.987 157 Y HN 0.155 nan 8.280 nan 0.000 0.509 158 E N -0.033 120.340 120.200 0.288 0.000 2.077 158 E HA -0.272 4.089 4.350 0.020 0.000 0.193 158 E C 2.043 178.723 176.600 0.133 0.000 0.989 158 E CA 1.391 57.931 56.400 0.233 0.000 0.800 158 E CB -0.076 29.747 29.700 0.205 0.000 0.746 158 E HN 0.568 nan 8.360 nan 0.000 0.452 159 E N 0.026 120.282 120.200 0.095 0.000 2.110 159 E HA -0.173 4.188 4.350 0.020 0.000 0.193 159 E C 2.013 178.632 176.600 0.032 0.000 0.988 159 E CA 1.446 57.880 56.400 0.057 0.000 0.804 159 E CB -0.029 29.695 29.700 0.040 0.000 0.745 159 E HN 0.225 nan 8.360 nan 0.000 0.458 160 S N -0.215 115.490 115.700 0.009 0.000 2.474 160 S HA -0.111 4.371 4.470 0.020 0.000 0.235 160 S C 1.731 176.375 174.600 0.072 0.000 0.997 160 S CA 0.476 58.663 58.200 -0.021 0.000 0.949 160 S CB -0.139 63.013 63.200 -0.081 0.000 0.766 160 S HN 0.142 nan 8.310 nan 0.000 0.517 161 L N 2.286 123.550 121.223 0.067 0.000 2.275 161 L HA 0.185 4.537 4.340 0.020 0.000 0.215 161 L C 2.611 179.548 176.870 0.113 0.000 1.119 161 L CA 0.808 55.712 54.840 0.105 0.000 0.790 161 L CB -1.877 40.242 42.059 0.101 0.000 0.919 161 L HN 0.467 nan 8.230 nan 0.000 0.443 162 G N -0.450 108.396 108.800 0.076 0.000 2.853 162 G HA2 -0.433 3.539 3.960 0.020 0.000 0.234 162 G HA3 -0.433 3.539 3.960 0.020 0.000 0.234 162 G C 1.732 176.677 174.900 0.074 0.000 1.198 162 G CA 1.584 46.717 45.100 0.055 0.000 0.767 162 G HN 0.446 nan 8.290 nan 0.000 0.657 163 S N 1.115 116.854 115.700 0.065 0.000 2.370 163 S HA -0.038 4.444 4.470 0.020 0.000 0.226 163 S C 2.802 177.520 174.600 0.196 0.000 1.033 163 S CA 1.740 59.991 58.200 0.085 0.000 1.011 163 S CB -0.635 62.554 63.200 -0.019 0.000 0.852 163 S HN 0.830 nan 8.310 nan 0.000 0.457 164 A N 1.386 124.345 122.820 0.232 0.000 1.865 164 A HA -0.094 4.238 4.320 0.020 0.000 0.217 164 A C 2.389 180.098 177.584 0.208 0.000 1.191 164 A CA 1.848 54.025 52.037 0.232 0.000 0.623 164 A CB -1.109 17.863 19.000 -0.047 0.000 0.826 164 A HN 0.339 nan 8.150 nan 0.000 0.444 165 V N -0.043 119.947 119.914 0.126 0.000 2.255 165 V HA -0.316 3.816 4.120 0.020 0.000 0.247 165 V C 2.474 178.621 176.094 0.088 0.000 1.051 165 V CA 2.516 64.869 62.300 0.087 0.000 1.018 165 V CB -0.786 31.074 31.823 0.062 0.000 0.641 165 V HN 0.567 nan 8.190 nan 0.000 0.445 166 K N -0.279 120.175 120.400 0.089 0.000 2.127 166 K HA -0.288 4.044 4.320 0.020 0.000 0.208 166 K C 1.902 178.559 176.600 0.095 0.000 1.047 166 K CA 2.227 58.560 56.287 0.077 0.000 0.927 166 K CB -0.292 32.248 32.500 0.068 0.000 0.716 166 K HN 0.532 nan 8.250 nan 0.000 0.450 167 D N 0.089 120.582 120.400 0.155 0.000 2.277 167 D HA -0.049 4.603 4.640 0.020 0.000 0.208 167 D C 1.639 178.034 176.300 0.159 0.000 0.962 167 D CA 0.253 54.362 54.000 0.182 0.000 0.865 167 D CB 0.240 41.222 40.800 0.302 0.000 0.939 167 D HN 0.083 nan 8.370 nan 0.000 0.510 168 L N 0.887 122.195 121.223 0.143 0.000 2.007 168 L HA -0.125 4.226 4.340 0.020 0.000 0.205 168 L C 2.185 179.082 176.870 0.044 0.000 1.073 168 L CA 1.316 56.213 54.840 0.095 0.000 0.744 168 L CB -0.473 41.622 42.059 0.061 0.000 0.898 168 L HN 0.087 nan 8.230 nan 0.000 0.435 169 K N 0.201 120.620 120.400 0.032 0.000 2.442 169 K HA -0.231 4.101 4.320 0.020 0.000 0.198 169 K C 1.895 178.494 176.600 -0.002 0.000 1.042 169 K CA 1.227 57.520 56.287 0.009 0.000 0.958 169 K CB -0.277 32.228 32.500 0.008 0.000 0.766 169 K HN 0.403 nan 8.250 nan 0.000 0.474 170 R N 1.527 122.028 120.500 0.001 0.000 2.290 170 R HA -0.001 4.351 4.340 0.020 0.000 0.197 170 R C 0.660 176.919 176.300 -0.067 0.000 0.913 170 R CA 0.886 56.972 56.100 -0.023 0.000 1.040 170 R CB 0.323 30.617 30.300 -0.010 0.000 0.992 170 R HN 0.410 nan 8.270 nan 0.000 0.500 171 T N -2.242 112.276 114.554 -0.060 0.000 2.101 171 T HA 0.387 4.749 4.350 0.020 0.000 0.186 171 T C -0.378 174.298 174.700 -0.039 0.000 0.743 171 T CA -0.772 61.254 62.100 -0.124 0.000 1.232 171 T CB 0.337 69.029 68.868 -0.294 0.000 2.686 171 T HN 0.046 nan 8.240 nan 0.000 0.449 172 N N -1.069 117.648 118.700 0.028 0.000 2.321 172 N HA 0.405 5.157 4.740 0.020 0.000 0.290 172 N C 0.395 175.939 175.510 0.057 0.000 1.212 172 N CA -0.605 52.471 53.050 0.042 0.000 0.767 172 N CB 1.503 40.027 38.487 0.060 0.000 1.494 172 N HN 0.555 nan 8.380 nan 0.000 0.479 173 c N 0.024 118.621 118.600 -0.005 0.000 2.432 173 c HA -0.121 4.461 4.570 0.020 0.000 0.277 173 c C 2.948 177.007 174.090 -0.050 0.000 1.249 173 c CA 1.270 57.561 56.329 -0.063 0.000 1.725 173 c CB -0.738 41.698 42.510 -0.123 0.000 2.028 173 c HN 0.900 nan 8.230 nan 0.000 0.477 174 S N -0.665 115.025 115.700 -0.017 0.000 2.378 174 S HA -0.305 4.177 4.470 0.020 0.000 0.229 174 S C 1.755 176.368 174.600 0.021 0.000 1.052 174 S CA 2.318 60.518 58.200 0.000 0.000 1.084 174 S CB -0.650 62.568 63.200 0.030 0.000 0.950 174 S HN 0.679 nan 8.310 nan 0.000 0.440 175 Y N 2.501 122.771 120.300 -0.050 0.000 2.128 175 Y HA -0.123 4.438 4.550 0.018 0.000 0.284 175 Y C 2.041 177.892 175.900 -0.082 0.000 1.154 175 Y CA 2.118 60.187 58.100 -0.053 0.000 1.149 175 Y CB -0.497 37.936 38.460 -0.045 0.000 0.976 175 Y HN 0.516 nan 8.280 nan 0.000 0.505 176 I N -2.200 118.355 120.570 -0.025 0.000 2.546 176 I HA -0.149 4.032 4.170 0.020 0.000 0.255 176 I C 1.852 177.895 176.117 -0.123 0.000 1.163 176 I CA 1.213 62.436 61.300 -0.127 0.000 1.457 176 I CB -0.598 37.492 38.000 0.149 0.000 1.092 176 I HN 0.164 nan 8.210 nan 0.000 0.434 177 L N 1.042 122.197 121.223 -0.113 0.000 2.201 177 L HA -0.118 4.234 4.340 0.020 0.000 0.212 177 L C 2.303 179.112 176.870 -0.102 0.000 1.105 177 L CA 1.679 56.454 54.840 -0.109 0.000 0.775 177 L CB -0.729 41.240 42.059 -0.150 0.000 0.913 177 L HN 0.441 nan 8.230 nan 0.000 0.440 178 N N 0.417 119.019 118.700 -0.163 0.000 2.197 178 N HA -0.193 4.559 4.740 0.020 0.000 0.184 178 N C 1.883 177.264 175.510 -0.216 0.000 1.030 178 N CA 0.892 53.851 53.050 -0.151 0.000 0.851 178 N CB 0.080 38.477 38.487 -0.149 0.000 1.003 178 N HN 0.052 nan 8.380 nan 0.000 0.430 179 K N -0.630 119.512 120.400 -0.430 0.000 2.034 179 K HA -0.229 4.103 4.320 0.020 0.000 0.214 179 K C 1.176 177.701 176.600 -0.126 0.000 1.051 179 K CA 1.705 57.729 56.287 -0.439 0.000 0.931 179 K CB -0.308 31.712 32.500 -0.800 0.000 0.715 179 K HN 0.303 nan 8.250 nan 0.000 0.446 180 Y N 0.528 120.906 120.300 0.131 0.000 2.583 180 Y HA -0.006 4.557 4.550 0.021 0.000 0.293 180 Y C 1.522 177.581 175.900 0.265 0.000 1.157 180 Y CA 0.750 59.033 58.100 0.304 0.000 1.315 180 Y CB -0.286 38.318 38.460 0.239 0.000 1.021 180 Y HN 0.312 nan 8.280 nan 0.000 0.536 181 D N -0.538 119.986 120.400 0.207 0.000 2.363 181 D HA -0.095 4.557 4.640 0.020 0.000 0.220 181 D C 1.875 178.101 176.300 -0.124 0.000 0.994 181 D CA 1.254 55.345 54.000 0.151 0.000 0.890 181 D CB -0.005 40.892 40.800 0.161 0.000 0.906 181 D HN 0.312 nan 8.370 nan 0.000 0.530 182 T N -2.992 111.411 114.554 -0.251 0.000 3.113 182 T HA 0.036 4.398 4.350 0.020 0.000 0.256 182 T C 0.348 174.787 174.700 -0.436 0.000 1.131 182 T CA 0.089 61.732 62.100 -0.763 0.000 1.074 182 T CB -0.353 68.133 68.868 -0.635 0.000 0.944 182 T HN -0.003 nan 8.240 nan 0.000 0.516 183 Y N 2.288 122.579 120.300 -0.015 0.000 2.429 183 Y HA 0.531 5.094 4.550 0.022 0.000 0.342 183 Y C 0.766 176.763 175.900 0.161 0.000 1.004 183 Y CA -1.254 56.910 58.100 0.107 0.000 1.075 183 Y CB 1.762 40.353 38.460 0.218 0.000 1.214 183 Y HN 0.153 nan 8.280 nan 0.000 0.455 184 S N -0.044 115.836 115.700 0.300 0.000 2.585 184 S HA 0.069 4.551 4.470 0.020 0.000 0.273 184 S C 0.956 175.718 174.600 0.270 0.000 1.339 184 S CA -0.265 58.097 58.200 0.271 0.000 1.028 184 S CB 1.219 64.553 63.200 0.223 0.000 0.906 184 S HN 0.776 nan 8.310 nan 0.000 0.528 185 T N 1.678 116.432 114.554 0.334 0.000 2.665 185 T HA -0.182 4.180 4.350 0.020 0.000 0.268 185 T C 1.713 176.477 174.700 0.106 0.000 1.035 185 T CA 1.897 64.222 62.100 0.374 0.000 1.151 185 T CB -0.461 68.758 68.868 0.586 0.000 0.862 185 T HN 0.768 nan 8.240 nan 0.000 0.438 186 K N 0.766 121.180 120.400 0.022 0.000 2.063 186 K HA -0.182 4.150 4.320 0.020 0.000 0.208 186 K C 2.396 178.873 176.600 -0.205 0.000 1.048 186 K CA 1.658 57.720 56.287 -0.375 0.000 0.928 186 K CB -0.099 32.098 32.500 -0.505 0.000 0.713 186 K HN 0.464 nan 8.250 nan 0.000 0.442 187 E N -0.446 119.724 120.200 -0.049 0.000 2.017 187 E HA -0.257 4.105 4.350 0.020 0.000 0.193 187 E C 1.947 178.492 176.600 -0.092 0.000 0.997 187 E CA 1.367 57.776 56.400 0.016 0.000 0.804 187 E CB -0.350 29.469 29.700 0.197 0.000 0.757 187 E HN 0.389 nan 8.360 nan 0.000 0.448 188 Y N 1.420 121.517 120.300 -0.338 0.000 2.062 188 Y HA -0.318 4.243 4.550 0.018 0.000 0.276 188 Y C 2.043 177.584 175.900 -0.598 0.000 1.189 188 Y CA 2.181 59.820 58.100 -0.769 0.000 1.130 188 Y CB -0.407 37.153 38.460 -1.501 0.000 0.959 188 Y HN 0.084 nan 8.280 nan 0.000 0.499 189 L N -0.696 120.272 121.223 -0.426 0.000 2.042 189 L HA -0.247 4.105 4.340 0.020 0.000 0.210 189 L C 2.377 179.044 176.870 -0.338 0.000 1.076 189 L CA 1.760 56.391 54.840 -0.349 0.000 0.749 189 L CB -0.458 41.489 42.059 -0.186 0.000 0.893 189 L HN 0.327 nan 8.230 nan 0.000 0.432 190 I N -1.080 119.323 120.570 -0.277 0.000 2.429 190 I HA -0.185 3.997 4.170 0.020 0.000 0.247 190 I C 2.548 178.539 176.117 -0.210 0.000 1.099 190 I CA 0.952 62.129 61.300 -0.205 0.000 1.422 190 I CB -0.039 37.873 38.000 -0.147 0.000 1.112 190 I HN 0.087 nan 8.210 nan 0.000 0.430 191 K N 0.172 120.441 120.400 -0.217 0.000 2.098 191 K HA -0.059 4.273 4.320 0.020 0.000 0.203 191 K C 1.958 178.417 176.600 -0.235 0.000 1.051 191 K CA 0.898 57.097 56.287 -0.146 0.000 0.957 191 K CB 0.306 32.798 32.500 -0.014 0.000 0.738 191 K HN 0.148 nan 8.250 nan 0.000 0.447 192 E N -0.682 119.226 120.200 -0.486 0.000 2.065 192 E HA -0.013 4.349 4.350 0.020 0.000 0.191 192 E C 2.048 178.274 176.600 -0.623 0.000 0.960 192 E CA 0.935 56.960 56.400 -0.625 0.000 0.824 192 E CB -0.320 28.708 29.700 -1.119 0.000 0.793 192 E HN 0.349 nan 8.360 nan 0.000 0.459 193 G N 0.901 109.200 108.800 -0.835 0.000 2.408 193 G HA2 -0.294 3.678 3.960 0.020 0.000 0.217 193 G HA3 -0.294 3.678 3.960 0.020 0.000 0.217 193 G C 0.764 175.490 174.900 -0.290 0.000 1.150 193 G CA 0.981 45.767 45.100 -0.522 0.000 0.776 193 G HN 0.415 nan 8.290 nan 0.000 0.542 194 N N -1.618 116.920 118.700 -0.271 0.000 2.869 194 N HA -0.132 4.620 4.740 0.020 0.000 0.249 194 N C 0.070 175.505 175.510 -0.125 0.000 1.104 194 N CA 0.038 52.987 53.050 -0.169 0.000 0.760 194 N CB -1.376 37.031 38.487 -0.133 0.000 1.108 194 N HN 0.280 nan 8.380 nan 0.000 0.555 195 L N 0.821 121.964 121.223 -0.134 0.000 2.483 195 L HA 0.139 4.491 4.340 0.020 0.000 0.275 195 L C 1.309 178.137 176.870 -0.071 0.000 1.220 195 L CA 0.063 54.850 54.840 -0.088 0.000 0.833 195 L CB 0.431 42.441 42.059 -0.081 0.000 1.102 195 L HN 0.301 nan 8.230 nan 0.000 0.490 196 S N 1.676 117.350 115.700 -0.044 0.000 2.584 196 S HA 0.143 4.625 4.470 0.020 0.000 0.270 196 S C -1.804 172.781 174.600 -0.025 0.000 1.346 196 S CA -1.087 57.096 58.200 -0.028 0.000 1.018 196 S CB 0.923 64.117 63.200 -0.009 0.000 0.899 196 S HN 0.426 nan 8.310 nan 0.000 0.542 197 P HA -0.037 nan 4.420 nan 0.000 0.216 197 P C 1.762 179.079 177.300 0.029 0.000 1.153 197 P CA 1.771 64.870 63.100 -0.003 0.000 0.858 197 P CB -0.530 31.175 31.700 0.008 0.000 0.789 198 G N 0.132 108.962 108.800 0.050 0.000 2.446 198 G HA2 -0.296 3.676 3.960 0.020 0.000 0.217 198 G HA3 -0.296 3.676 3.960 0.020 0.000 0.217 198 G C 1.691 176.600 174.900 0.014 0.000 1.168 198 G CA 1.158 46.321 45.100 0.104 0.000 0.771 198 G HN 0.346 nan 8.290 nan 0.000 0.551 199 A N 0.045 122.853 122.820 -0.020 0.000 1.902 199 A HA 0.041 4.373 4.320 0.020 0.000 0.217 199 A C 2.613 180.167 177.584 -0.049 0.000 1.181 199 A CA 1.988 53.986 52.037 -0.066 0.000 0.623 199 A CB -0.673 18.308 19.000 -0.030 0.000 0.818 199 A HN 0.312 nan 8.150 nan 0.000 0.443 200 V N 0.565 120.475 119.914 -0.007 0.000 2.407 200 V HA -0.245 3.887 4.120 0.020 0.000 0.248 200 V C 2.073 178.261 176.094 0.157 0.000 1.055 200 V CA 2.307 64.635 62.300 0.048 0.000 1.049 200 V CB -0.904 30.875 31.823 -0.075 0.000 0.662 200 V HN 0.480 nan 8.190 nan 0.000 0.455 201 D N -0.654 119.795 120.400 0.081 0.000 2.144 201 D HA -0.163 4.489 4.640 0.020 0.000 0.200 201 D C 2.023 178.267 176.300 -0.093 0.000 0.978 201 D CA 1.246 55.314 54.000 0.113 0.000 0.833 201 D CB -0.223 40.698 40.800 0.201 0.000 0.961 201 D HN 0.364 nan 8.370 nan 0.000 0.470 202 M N -0.142 119.176 119.600 -0.469 0.000 2.156 202 M HA -0.087 4.405 4.480 0.020 0.000 0.264 202 M C 1.888 178.038 176.300 -0.250 0.000 1.067 202 M CA 1.159 55.953 55.300 -0.843 0.000 1.131 202 M CB 0.052 32.051 32.600 -1.001 0.000 1.368 202 M HN -0.045 nan 8.290 nan 0.000 0.416 203 I N 0.059 120.592 120.570 -0.061 0.000 2.142 203 I HA -0.222 3.960 4.170 0.020 0.000 0.240 203 I C 2.556 178.708 176.117 0.058 0.000 1.078 203 I CA 1.475 62.826 61.300 0.085 0.000 1.343 203 I CB -1.172 36.982 38.000 0.257 0.000 1.046 203 I HN 0.450 nan 8.210 nan 0.000 0.405 204 G N 0.761 109.619 108.800 0.096 0.000 2.514 204 G HA2 -0.291 3.681 3.960 0.020 0.000 0.217 204 G HA3 -0.291 3.681 3.960 0.020 0.000 0.217 204 G C 1.235 176.120 174.900 -0.025 0.000 1.198 204 G CA 1.376 46.414 45.100 -0.102 0.000 0.780 204 G HN 0.304 nan 8.290 nan 0.000 0.565 205 D N 0.199 120.631 120.400 0.054 0.000 2.117 205 D HA -0.017 4.635 4.640 0.020 0.000 0.198 205 D C 2.632 179.019 176.300 0.145 0.000 0.982 205 D CA 0.577 54.635 54.000 0.095 0.000 0.828 205 D CB -0.211 40.695 40.800 0.178 0.000 0.967 205 D HN 0.322 nan 8.370 nan 0.000 0.464 206 L N -0.357 120.951 121.223 0.141 0.000 2.249 206 L HA 0.118 4.470 4.340 0.020 0.000 0.207 206 L C 1.527 178.535 176.870 0.230 0.000 1.090 206 L CA 0.417 55.402 54.840 0.241 0.000 0.802 206 L CB 0.088 42.262 42.059 0.192 0.000 0.947 206 L HN -0.043 nan 8.230 nan 0.000 0.453 207 L N -0.809 120.475 121.223 0.101 0.000 2.872 207 L HA 0.197 4.549 4.340 0.020 0.000 0.245 207 L C 0.434 177.247 176.870 -0.095 0.000 1.211 207 L CA -0.066 54.765 54.840 -0.015 0.000 1.013 207 L CB -0.399 41.629 42.059 -0.053 0.000 1.326 207 L HN 0.333 nan 8.230 nan 0.000 0.525 208 N N 1.236 119.966 118.700 0.051 0.000 2.735 208 N HA -0.199 4.553 4.740 0.020 0.000 0.248 208 N C 0.832 176.211 175.510 -0.217 0.000 1.083 208 N CA 0.228 53.269 53.050 -0.016 0.000 0.703 208 N CB 0.019 38.280 38.487 -0.378 0.000 1.005 208 N HN 0.399 nan 8.380 nan 0.000 0.550 209 E N -0.083 119.956 120.200 -0.268 0.000 2.400 209 E HA -0.068 4.294 4.350 0.020 0.000 0.195 209 E C 1.148 177.305 176.600 -0.739 0.000 1.012 209 E CA 0.367 56.477 56.400 -0.484 0.000 0.875 209 E CB -0.003 29.423 29.700 -0.457 0.000 0.859 209 E HN 0.556 nan 8.360 nan 0.000 0.498 210 D N 1.157 121.256 120.400 -0.502 0.000 2.116 210 D HA -0.149 4.503 4.640 0.020 0.000 0.193 210 D C 1.779 178.015 176.300 -0.106 0.000 0.998 210 D CA 2.032 55.843 54.000 -0.315 0.000 0.836 210 D CB 0.143 40.908 40.800 -0.059 0.000 0.951 210 D HN 0.079 nan 8.370 nan 0.000 0.449 211 S N -1.720 113.945 115.700 -0.058 0.000 2.603 211 S HA 0.181 4.663 4.470 0.020 0.000 0.220 211 S C 1.386 176.016 174.600 0.049 0.000 0.967 211 S CA 0.194 58.431 58.200 0.060 0.000 0.920 211 S CB 0.688 63.935 63.200 0.079 0.000 0.773 211 S HN 0.275 nan 8.310 nan 0.000 0.529 212 G N -0.347 108.390 108.800 -0.104 0.000 4.250 212 G HA2 0.311 4.283 3.960 0.020 0.000 0.295 212 G HA3 0.311 4.283 3.960 0.020 0.000 0.295 212 G C 0.100 174.922 174.900 -0.130 0.000 1.081 212 G CA -0.304 44.665 45.100 -0.218 0.000 0.854 212 G HN 0.322 nan 8.290 nan 0.000 0.524 213 Y N 0.605 120.909 120.300 0.006 0.000 2.509 213 Y HA -0.023 4.538 4.550 0.018 0.000 0.293 213 Y C 2.217 178.183 175.900 0.110 0.000 1.133 213 Y CA -0.121 58.027 58.100 0.081 0.000 1.283 213 Y CB -0.113 38.424 38.460 0.128 0.000 1.001 213 Y HN 0.630 nan 8.280 nan 0.000 0.555 214 Y N -1.187 119.264 120.300 0.251 0.000 2.523 214 Y HA 0.305 4.868 4.550 0.021 0.000 0.279 214 Y C 0.872 176.863 175.900 0.152 0.000 1.139 214 Y CA -0.732 57.467 58.100 0.164 0.000 1.296 214 Y CB -1.228 37.294 38.460 0.103 0.000 1.045 214 Y HN -0.164 nan 8.280 nan 0.000 0.538 215 V N -0.693 119.031 119.914 -0.317 0.000 3.133 215 V HA 0.257 4.389 4.120 0.020 0.000 0.305 215 V C 0.809 176.986 176.094 0.138 0.000 1.084 215 V CA -0.887 61.324 62.300 -0.148 0.000 1.089 215 V CB 1.056 32.763 31.823 -0.193 0.000 1.073 215 V HN 0.324 nan 8.190 nan 0.000 0.477 216 S N 1.310 117.141 115.700 0.218 0.000 2.593 216 S HA -0.015 4.467 4.470 0.020 0.000 0.300 216 S C 0.511 175.340 174.600 0.382 0.000 1.267 216 S CA 0.016 58.414 58.200 0.331 0.000 1.065 216 S CB -0.559 62.915 63.200 0.456 0.000 0.807 216 S HN 0.882 nan 8.310 nan 0.000 0.499 217 F N 5.900 125.984 119.950 0.222 0.000 2.216 217 F HA -0.086 4.452 4.527 0.018 0.000 0.300 217 F C 1.730 177.613 175.800 0.138 0.000 1.085 217 F CA 1.649 59.744 58.000 0.157 0.000 1.326 217 F CB -0.551 38.500 39.000 0.086 0.000 1.027 217 F HN 0.800 nan 8.300 nan 0.000 0.497 218 I N -1.134 119.478 120.570 0.070 0.000 2.614 218 I HA -0.161 4.021 4.170 0.020 0.000 0.258 218 I C 1.996 178.070 176.117 -0.072 0.000 1.189 218 I CA 1.285 62.511 61.300 -0.123 0.000 1.462 218 I CB -0.411 37.481 38.000 -0.179 0.000 1.092 218 I HN 0.009 nan 8.210 nan 0.000 0.442 219 E N 1.044 121.360 120.200 0.193 0.000 2.031 219 E HA -0.230 4.132 4.350 0.020 0.000 0.193 219 E C 2.306 178.949 176.600 0.073 0.000 0.994 219 E CA 1.673 58.197 56.400 0.207 0.000 0.800 219 E CB -0.357 29.503 29.700 0.266 0.000 0.752 219 E HN 0.590 nan 8.360 nan 0.000 0.447 220 S N 0.463 116.201 115.700 0.064 0.000 2.368 220 S HA -0.112 4.370 4.470 0.020 0.000 0.225 220 S C 2.181 176.804 174.600 0.038 0.000 1.030 220 S CA 0.780 59.056 58.200 0.126 0.000 0.999 220 S CB -0.188 63.204 63.200 0.319 0.000 0.844 220 S HN 0.149 nan 8.310 nan 0.000 0.459 221 L N 0.873 121.907 121.223 -0.314 0.000 2.046 221 L HA -0.105 4.247 4.340 0.020 0.000 0.208 221 L C 2.718 179.246 176.870 -0.570 0.000 1.077 221 L CA 1.488 56.077 54.840 -0.418 0.000 0.747 221 L CB -0.425 41.339 42.059 -0.491 0.000 0.896 221 L HN 0.288 nan 8.230 nan 0.000 0.432 222 K N -1.004 119.035 120.400 -0.602 0.000 2.097 222 K HA -0.226 4.106 4.320 0.020 0.000 0.206 222 K C 2.143 178.639 176.600 -0.173 0.000 1.049 222 K CA 1.360 57.298 56.287 -0.581 0.000 0.933 222 K CB -0.389 31.919 32.500 -0.321 0.000 0.717 222 K HN 0.461 nan 8.250 nan 0.000 0.442 223 H N 1.102 120.141 119.070 -0.051 0.000 2.428 223 H HA -0.110 4.460 4.556 0.024 0.000 0.296 223 H C 1.454 176.873 175.328 0.151 0.000 1.062 223 H CA 1.722 57.874 56.048 0.173 0.000 1.350 223 H CB 0.088 29.974 29.762 0.207 0.000 1.403 223 H HN 0.186 nan 8.280 nan 0.000 0.533 224 D N 0.449 120.716 120.400 -0.221 0.000 2.117 224 D HA -0.170 4.481 4.640 0.020 0.000 0.198 224 D C 1.941 178.188 176.300 -0.088 0.000 0.982 224 D CA 1.349 55.187 54.000 -0.270 0.000 0.828 224 D CB -0.413 40.344 40.800 -0.070 0.000 0.967 224 D HN 0.371 nan 8.370 nan 0.000 0.464 225 D N -1.070 119.282 120.400 -0.081 0.000 2.228 225 D HA -0.143 4.508 4.640 0.020 0.000 0.203 225 D C 1.699 177.975 176.300 -0.040 0.000 0.988 225 D CA 0.961 54.964 54.000 0.004 0.000 0.864 225 D CB -0.013 40.642 40.800 -0.242 0.000 0.928 225 D HN 0.350 nan 8.370 nan 0.000 0.469 226 I N -1.279 119.168 120.570 -0.205 0.000 2.522 226 I HA -0.011 4.171 4.170 0.020 0.000 0.240 226 I C 1.787 177.737 176.117 -0.278 0.000 1.078 226 I CA 0.466 61.535 61.300 -0.385 0.000 1.422 226 I CB -0.368 37.219 38.000 -0.688 0.000 1.188 226 I HN -0.097 nan 8.210 nan 0.000 0.442 227 F N 0.716 120.576 119.950 -0.149 0.000 2.234 227 F HA -0.092 4.446 4.527 0.018 0.000 0.299 227 F C 2.454 178.139 175.800 -0.193 0.000 1.087 227 F CA 1.112 59.049 58.000 -0.105 0.000 1.340 227 F CB -0.543 38.301 39.000 -0.260 0.000 1.031 227 F HN 0.006 nan 8.300 nan 0.000 0.500 228 A N -1.380 121.305 122.820 -0.225 0.000 2.016 228 A HA -0.086 4.246 4.320 0.020 0.000 0.217 228 A C 1.371 178.549 177.584 -0.677 0.000 1.162 228 A CA 1.195 52.909 52.037 -0.538 0.000 0.662 228 A CB -0.748 17.744 19.000 -0.846 0.000 0.812 228 A HN 0.498 nan 8.150 nan 0.000 0.450 229 Y N -1.450 118.821 120.300 -0.047 0.000 2.430 229 Y HA 0.287 4.837 4.550 0.001 0.000 0.254 229 Y C 0.583 176.415 175.900 -0.113 0.000 1.088 229 Y CA -0.376 57.683 58.100 -0.068 0.000 1.267 229 Y CB 0.453 38.864 38.460 -0.082 0.000 1.204 229 Y HN 0.160 nan 8.280 nan 0.000 0.515 230 E N 1.950 122.106 120.200 -0.073 0.000 2.180 230 E HA 0.102 4.464 4.350 0.020 0.000 0.283 230 E C 0.660 177.206 176.600 -0.091 0.000 1.061 230 E CA 0.055 56.316 56.400 -0.231 0.000 0.861 230 E CB 0.533 29.850 29.700 -0.639 0.000 1.056 230 E HN 0.047 nan 8.360 nan 0.000 0.407 231 K N 3.085 123.441 120.400 -0.073 0.000 2.366 231 K HA -0.019 4.313 4.320 0.020 0.000 0.198 231 K C 0.436 177.063 176.600 0.046 0.000 1.044 231 K CA 0.324 56.620 56.287 0.015 0.000 0.973 231 K CB 0.164 32.666 32.500 0.004 0.000 0.767 231 K HN 0.161 nan 8.250 nan 0.000 0.475 232 R N 0.078 120.524 120.500 -0.091 0.000 2.538 232 R HA 0.339 4.691 4.340 0.020 0.000 0.292 232 R C -1.712 174.446 176.300 -0.237 0.000 1.008 232 R CA -0.402 55.675 56.100 -0.039 0.000 0.896 232 R CB 0.537 30.803 30.300 -0.055 0.000 1.187 232 R HN -0.244 nan 8.270 nan 0.000 0.440 233 F N 1.451 121.427 119.950 0.043 0.000 2.577 233 F HA 0.558 5.096 4.527 0.019 0.000 0.318 233 F C 0.112 175.992 175.800 0.134 0.000 1.065 233 F CA -0.455 57.576 58.000 0.052 0.000 0.929 233 F CB 2.382 41.449 39.000 0.112 0.000 1.237 233 F HN 0.365 nan 8.300 nan 0.000 0.468 234 D N 0.213 120.791 120.400 0.296 0.000 2.531 234 D HA 0.351 5.003 4.640 0.020 0.000 0.244 234 D C -1.328 175.126 176.300 0.256 0.000 1.090 234 D CA -0.441 53.713 54.000 0.256 0.000 0.989 234 D CB 2.943 43.832 40.800 0.147 0.000 1.433 234 D HN 0.692 nan 8.370 nan 0.000 0.492 235 E N 0.225 120.579 120.200 0.257 0.000 2.367 235 E HA 0.468 4.830 4.350 0.020 0.000 0.273 235 E C -0.982 175.716 176.600 0.163 0.000 0.903 235 E CA -0.749 55.792 56.400 0.234 0.000 0.764 235 E CB 1.713 31.641 29.700 0.381 0.000 1.252 235 E HN 0.301 nan 8.360 nan 0.000 0.446 236 I N 2.302 122.936 120.570 0.107 0.000 2.496 236 I HA 0.083 4.265 4.170 0.020 0.000 0.285 236 I C 0.042 176.177 176.117 0.029 0.000 1.080 236 I CA -0.874 60.461 61.300 0.058 0.000 1.404 236 I CB 1.231 39.244 38.000 0.022 0.000 1.403 236 I HN 0.370 nan 8.210 nan 0.000 0.539 237 V N 6.216 126.153 119.914 0.039 0.000 2.572 237 V HA 0.261 4.393 4.120 0.020 0.000 0.291 237 V C 1.216 177.298 176.094 -0.020 0.000 1.039 237 V CA 0.877 63.199 62.300 0.037 0.000 1.055 237 V CB 0.319 32.178 31.823 0.061 0.000 0.969 237 V HN 1.179 nan 8.190 nan 0.000 0.482 238 G N 3.002 111.787 108.800 -0.024 0.000 2.225 238 G HA2 0.145 4.117 3.960 0.020 0.000 0.254 238 G HA3 0.145 4.117 3.960 0.020 0.000 0.254 238 G C 0.724 175.232 174.900 -0.654 0.000 0.988 238 G CA -0.146 44.886 45.100 -0.114 0.000 0.625 238 G HN 2.404 nan 8.290 nan 0.000 0.527 239 G N -1.752 106.633 108.800 -0.692 0.000 2.453 239 G HA2 0.374 4.346 3.960 0.020 0.000 0.665 239 G HA3 0.374 4.346 3.960 0.020 0.000 0.665 239 G C 0.440 175.157 174.900 -0.305 0.000 1.411 239 G CA 0.287 44.890 45.100 -0.828 0.000 0.889 239 G HN 0.593 nan 8.290 nan 0.000 0.651 240 M N 1.070 120.568 119.600 -0.169 0.000 2.267 240 M HA -0.052 4.439 4.480 0.020 0.000 0.263 240 M C 2.180 178.443 176.300 -0.062 0.000 1.063 240 M CA 2.201 57.465 55.300 -0.059 0.000 1.090 240 M CB -1.009 31.591 32.600 0.000 0.000 1.392 240 M HN 0.817 nan 8.290 nan 0.000 0.422 241 D N -0.445 119.900 120.400 -0.092 0.000 2.371 241 D HA -0.152 4.500 4.640 0.020 0.000 0.221 241 D C 1.588 177.841 176.300 -0.077 0.000 0.986 241 D CA 0.713 54.670 54.000 -0.071 0.000 0.899 241 D CB -0.483 40.275 40.800 -0.071 0.000 0.902 241 D HN 0.452 nan 8.370 nan 0.000 0.530 242 Q N -0.505 119.243 119.800 -0.086 0.000 2.119 242 Q HA -0.056 4.296 4.340 0.020 0.000 0.201 242 Q C 2.030 177.987 176.000 -0.072 0.000 0.972 242 Q CA 0.629 56.388 55.803 -0.073 0.000 0.847 242 Q CB -0.117 28.583 28.738 -0.064 0.000 0.903 242 Q HN 0.284 nan 8.270 nan 0.000 0.433 243 L N 1.880 123.077 121.223 -0.044 0.000 1.943 243 L HA -0.127 4.225 4.340 0.020 0.000 0.215 243 L C -1.009 175.785 176.870 -0.127 0.000 1.074 243 L CA 2.146 56.964 54.840 -0.036 0.000 0.759 243 L CB -1.533 40.546 42.059 0.033 0.000 0.888 243 L HN 0.034 nan 8.230 nan 0.000 0.433 244 P HA -0.191 nan 4.420 nan 0.000 0.218 244 P C 1.643 178.899 177.300 -0.074 0.000 1.154 244 P CA 2.385 65.434 63.100 -0.084 0.000 0.872 244 P CB -0.415 31.254 31.700 -0.053 0.000 0.790 245 T N -0.621 113.895 114.554 -0.064 0.000 2.746 245 T HA -0.072 4.290 4.350 0.020 0.000 0.267 245 T C 2.127 176.796 174.700 -0.053 0.000 1.039 245 T CA 1.695 63.798 62.100 0.006 0.000 1.142 245 T CB -0.621 68.239 68.868 -0.013 0.000 0.866 245 T HN 0.138 nan 8.240 nan 0.000 0.444 246 S N 0.737 116.288 115.700 -0.249 0.000 2.387 246 S HA 0.054 4.536 4.470 0.020 0.000 0.226 246 S C 2.015 176.112 174.600 -0.838 0.000 1.026 246 S CA 0.909 58.826 58.200 -0.472 0.000 0.972 246 S CB -0.285 62.589 63.200 -0.543 0.000 0.814 246 S HN 0.427 nan 8.310 nan 0.000 0.477 247 M N 0.171 119.209 119.600 -0.938 0.000 2.132 247 M HA -0.145 4.346 4.480 0.020 0.000 0.263 247 M C 1.963 178.112 176.300 -0.251 0.000 1.065 247 M CA 1.536 56.338 55.300 -0.829 0.000 1.122 247 M CB -0.274 32.038 32.600 -0.479 0.000 1.365 247 M HN 0.459 nan 8.290 nan 0.000 0.411 248 Y N 0.682 120.847 120.300 -0.224 0.000 2.145 248 Y HA -0.192 4.370 4.550 0.019 0.000 0.286 248 Y C 2.106 177.976 175.900 -0.050 0.000 1.145 248 Y CA 1.863 59.913 58.100 -0.083 0.000 1.148 248 Y CB -0.451 37.996 38.460 -0.022 0.000 0.981 248 Y HN 0.149 nan 8.280 nan 0.000 0.507 249 R N 0.126 120.375 120.500 -0.419 0.000 2.152 249 R HA -0.096 4.256 4.340 0.020 0.000 0.232 249 R C 2.464 178.611 176.300 -0.254 0.000 1.117 249 R CA 0.929 56.765 56.100 -0.440 0.000 0.981 249 R CB -0.520 29.668 30.300 -0.188 0.000 0.870 249 R HN 0.489 nan 8.270 nan 0.000 0.451 250 A N 1.309 124.060 122.820 -0.115 0.000 2.019 250 A HA -0.110 4.222 4.320 0.020 0.000 0.219 250 A C 1.756 179.360 177.584 0.033 0.000 1.164 250 A CA 1.224 53.315 52.037 0.091 0.000 0.644 250 A CB -0.359 18.911 19.000 0.450 0.000 0.805 250 A HN 0.478 nan 8.150 nan 0.000 0.449 251 I N -4.490 116.046 120.570 -0.057 0.000 3.658 251 I HA 0.354 4.536 4.170 0.020 0.000 0.328 251 I C 0.990 176.991 176.117 -0.193 0.000 1.567 251 I CA 0.149 61.402 61.300 -0.078 0.000 1.078 251 I CB 0.100 38.102 38.000 0.004 0.000 1.267 251 I HN 0.226 nan 8.210 nan 0.000 0.495 252 E N 2.188 122.176 120.200 -0.354 0.000 2.132 252 E HA -0.344 4.018 4.350 0.020 0.000 0.218 252 E C 1.683 178.165 176.600 -0.197 0.000 1.058 252 E CA 2.524 58.645 56.400 -0.464 0.000 0.882 252 E CB 0.088 29.565 29.700 -0.371 0.000 0.774 252 E HN 0.578 nan 8.360 nan 0.000 0.467 253 E N -0.195 119.931 120.200 -0.124 0.000 2.478 253 E HA -0.054 4.308 4.350 0.020 0.000 0.198 253 E C 1.086 177.649 176.600 -0.061 0.000 1.046 253 E CA 0.707 57.065 56.400 -0.070 0.000 0.870 253 E CB 0.180 29.849 29.700 -0.052 0.000 0.818 253 E HN 0.223 nan 8.360 nan 0.000 0.527 254 K N -0.662 119.697 120.400 -0.070 0.000 2.367 254 K HA 0.150 4.481 4.320 0.020 0.000 0.194 254 K C -0.252 176.302 176.600 -0.075 0.000 1.027 254 K CA 0.029 56.285 56.287 -0.051 0.000 1.075 254 K CB 1.206 33.687 32.500 -0.032 0.000 0.845 254 K HN -0.077 nan 8.250 nan 0.000 0.529 255 V N 2.306 122.157 119.914 -0.105 0.000 2.472 255 V HA 0.213 4.345 4.120 0.020 0.000 0.290 255 V C -0.143 175.762 176.094 -0.314 0.000 1.037 255 V CA -0.674 61.506 62.300 -0.200 0.000 0.908 255 V CB 1.465 33.207 31.823 -0.134 0.000 0.985 255 V HN 0.043 nan 8.190 nan 0.000 0.454 256 K N 3.888 124.068 120.400 -0.368 0.000 2.292 256 K HA 0.612 4.944 4.320 0.020 0.000 0.257 256 K C -1.420 174.961 176.600 -0.365 0.000 0.940 256 K CA -0.461 55.644 56.287 -0.304 0.000 0.811 256 K CB 1.954 34.349 32.500 -0.176 0.000 1.120 256 K HN 0.386 nan 8.250 nan 0.000 0.428 257 F N 1.286 121.221 119.950 -0.026 0.000 2.450 257 F HA 0.265 4.804 4.527 0.019 0.000 0.328 257 F C 0.960 176.750 175.800 -0.016 0.000 1.068 257 F CA -0.906 57.060 58.000 -0.057 0.000 1.007 257 F CB 0.724 39.678 39.000 -0.076 0.000 1.251 257 F HN 0.580 nan 8.300 nan 0.000 0.492 258 N N 0.013 118.842 118.700 0.215 0.000 2.754 258 N HA -0.189 4.563 4.740 0.020 0.000 0.248 258 N C -0.866 174.739 175.510 0.158 0.000 1.093 258 N CA 0.770 53.908 53.050 0.147 0.000 0.699 258 N CB -1.319 37.245 38.487 0.129 0.000 1.016 258 N HN 0.620 nan 8.380 nan 0.000 0.552 259 A N 0.763 123.669 122.820 0.142 0.000 2.483 259 A HA 0.473 4.805 4.320 0.020 0.000 0.308 259 A C 0.305 177.976 177.584 0.144 0.000 1.291 259 A CA -0.705 51.451 52.037 0.199 0.000 0.774 259 A CB 0.838 19.853 19.000 0.025 0.000 1.134 259 A HN 0.313 nan 8.150 nan 0.000 0.471 260 R N 2.712 123.327 120.500 0.193 0.000 2.221 260 R HA 0.498 4.850 4.340 0.020 0.000 0.327 260 R C -1.111 175.282 176.300 0.155 0.000 1.033 260 R CA -0.245 55.943 56.100 0.147 0.000 0.887 260 R CB 0.764 31.147 30.300 0.139 0.000 1.057 260 R HN 0.352 nan 8.270 nan 0.000 0.455 261 V N 7.925 127.896 119.914 0.094 0.000 2.455 261 V HA 0.069 4.200 4.120 0.020 0.000 0.273 261 V C 1.321 177.426 176.094 0.019 0.000 1.045 261 V CA 0.028 62.369 62.300 0.069 0.000 0.976 261 V CB 0.980 32.803 31.823 0.000 0.000 0.993 261 V HN 0.865 nan 8.190 nan 0.000 0.475 262 I N 1.227 121.800 120.570 0.006 0.000 4.323 262 I HA 0.504 4.686 4.170 0.020 0.000 0.328 262 I C 0.544 176.605 176.117 -0.093 0.000 1.310 262 I CA 0.202 61.482 61.300 -0.033 0.000 1.186 262 I CB 0.417 38.412 38.000 -0.009 0.000 1.130 262 I HN 0.494 nan 8.210 nan 0.000 0.411 263 K N 1.943 122.278 120.400 -0.110 0.000 2.557 263 K HA 0.611 4.942 4.320 0.020 0.000 0.257 263 K C -1.858 174.641 176.600 -0.167 0.000 0.933 263 K CA -0.586 55.610 56.287 -0.152 0.000 0.820 263 K CB 2.983 35.438 32.500 -0.075 0.000 1.330 263 K HN 0.151 nan 8.250 nan 0.000 0.432 264 I N 4.515 124.931 120.570 -0.256 0.000 2.447 264 I HA 0.229 4.411 4.170 0.020 0.000 0.287 264 I C -0.601 175.497 176.117 -0.031 0.000 1.023 264 I CA -0.734 60.478 61.300 -0.146 0.000 1.083 264 I CB 2.039 39.928 38.000 -0.186 0.000 1.245 264 I HN 0.528 nan 8.210 nan 0.000 0.434 265 Q N 6.490 126.296 119.800 0.009 0.000 2.348 265 Q HA 0.690 5.042 4.340 0.020 0.000 0.271 265 Q C -1.243 174.786 176.000 0.048 0.000 1.067 265 Q CA -1.065 54.765 55.803 0.044 0.000 0.839 265 Q CB 2.452 31.207 28.738 0.028 0.000 1.354 265 Q HN 0.620 nan 8.270 nan 0.000 0.447 266 Q N 0.876 120.712 119.800 0.060 0.000 2.389 266 Q HA 0.561 4.913 4.340 0.020 0.000 0.277 266 Q C -1.402 174.618 176.000 0.034 0.000 1.082 266 Q CA -0.914 54.915 55.803 0.043 0.000 0.810 266 Q CB 1.656 30.429 28.738 0.059 0.000 1.374 266 Q HN 0.763 nan 8.270 nan 0.000 0.422 267 N N 0.799 119.510 118.700 0.017 0.000 3.184 267 N HA 0.488 5.240 4.740 0.020 0.000 0.353 267 N C 0.420 175.936 175.510 0.010 0.000 1.441 267 N CA -0.235 52.824 53.050 0.016 0.000 0.723 267 N CB -0.075 38.418 38.487 0.011 0.000 1.547 267 N HN 0.611 nan 8.380 nan 0.000 0.624 268 A N -1.021 121.805 122.820 0.010 0.000 2.076 268 A HA -0.126 4.206 4.320 0.020 0.000 0.220 268 A C 1.067 178.647 177.584 -0.007 0.000 1.160 268 A CA 1.401 53.444 52.037 0.010 0.000 0.653 268 A CB -0.769 18.239 19.000 0.014 0.000 0.801 268 A HN 0.670 nan 8.150 nan 0.000 0.455 269 N N -2.151 116.536 118.700 -0.021 0.000 2.317 269 N HA 0.116 4.867 4.740 0.020 0.000 0.199 269 N C 0.413 175.876 175.510 -0.079 0.000 1.145 269 N CA 0.171 53.196 53.050 -0.043 0.000 0.882 269 N CB 0.570 39.044 38.487 -0.022 0.000 1.113 269 N HN 0.593 nan 8.380 nan 0.000 0.486 270 Q N 0.314 120.077 119.800 -0.063 0.000 2.456 270 Q HA 0.547 4.899 4.340 0.020 0.000 0.284 270 Q C -1.737 174.231 176.000 -0.052 0.000 1.061 270 Q CA -0.572 55.190 55.803 -0.067 0.000 0.799 270 Q CB 3.248 31.967 28.738 -0.032 0.000 1.445 270 Q HN -0.206 nan 8.270 nan 0.000 0.411 271 V N 0.961 120.842 119.914 -0.056 0.000 2.680 271 V HA 0.575 4.707 4.120 0.020 0.000 0.309 271 V C -0.904 175.179 176.094 -0.019 0.000 1.052 271 V CA -0.404 61.880 62.300 -0.027 0.000 0.908 271 V CB 2.295 34.100 31.823 -0.029 0.000 1.001 271 V HN 0.824 nan 8.190 nan 0.000 0.431 272 T N 3.698 118.251 114.554 -0.003 0.000 2.815 272 T HA 0.519 4.881 4.350 0.020 0.000 0.289 272 T C -0.662 174.041 174.700 0.005 0.000 1.000 272 T CA -0.338 61.765 62.100 0.006 0.000 0.958 272 T CB 1.396 70.270 68.868 0.011 0.000 0.944 272 T HN 0.320 nan 8.240 nan 0.000 0.442 273 V N 4.017 123.943 119.914 0.019 0.000 2.357 273 V HA 0.394 4.526 4.120 0.020 0.000 0.284 273 V C 0.454 176.613 176.094 0.108 0.000 1.018 273 V CA -0.636 61.680 62.300 0.027 0.000 0.841 273 V CB 1.492 33.313 31.823 -0.003 0.000 0.991 273 V HN 0.901 nan 8.190 nan 0.000 0.437 274 T N 6.063 120.659 114.554 0.069 0.000 2.806 274 T HA 0.630 4.992 4.350 0.020 0.000 0.290 274 T C -0.679 174.107 174.700 0.144 0.000 0.966 274 T CA -0.025 62.116 62.100 0.068 0.000 1.060 274 T CB 0.416 69.280 68.868 -0.007 0.000 0.927 274 T HN 0.705 nan 8.240 nan 0.000 0.485 275 Y N 0.663 120.948 120.300 -0.025 0.000 2.615 275 Y HA 0.716 5.278 4.550 0.020 0.000 0.341 275 Y C -1.023 174.875 175.900 -0.004 0.000 1.089 275 Y CA -1.469 56.621 58.100 -0.016 0.000 1.049 275 Y CB 1.482 39.934 38.460 -0.014 0.000 1.296 275 Y HN 0.376 nan 8.280 nan 0.000 0.470 276 Q N 1.709 121.535 119.800 0.044 0.000 2.325 276 Q HA 0.396 4.747 4.340 0.020 0.000 0.270 276 Q C -1.087 174.968 176.000 0.092 0.000 1.020 276 Q CA -1.025 54.760 55.803 -0.031 0.000 0.785 276 Q CB 2.325 31.064 28.738 0.002 0.000 1.259 276 Q HN 0.810 nan 8.270 nan 0.000 0.452 277 T N 3.273 117.853 114.554 0.044 0.000 2.946 277 T HA 0.121 4.483 4.350 0.020 0.000 0.311 277 T C -2.324 172.406 174.700 0.049 0.000 1.063 277 T CA -1.012 61.137 62.100 0.082 0.000 1.139 277 T CB -0.025 68.873 68.868 0.051 0.000 0.994 277 T HN 0.295 nan 8.240 nan 0.000 0.547 278 P HA 0.242 nan 4.420 nan 0.000 0.276 278 P C 0.130 177.444 177.300 0.024 0.000 1.264 278 P CA 0.068 63.193 63.100 0.043 0.000 0.769 278 P CB 0.159 31.890 31.700 0.051 0.000 0.840 279 E N 1.979 122.186 120.200 0.011 0.000 2.567 279 E HA -0.117 4.245 4.350 0.020 0.000 0.295 279 E C -0.812 175.787 176.600 -0.003 0.000 1.000 279 E CA -0.011 56.391 56.400 0.003 0.000 0.878 279 E CB -0.919 28.786 29.700 0.008 0.000 1.387 279 E HN 0.454 nan 8.360 nan 0.000 0.399 280 K N -0.151 120.243 120.400 -0.011 0.000 1.434 280 K HA -0.041 4.291 4.320 0.020 0.000 1.032 280 K C -1.432 175.143 176.600 -0.042 0.000 0.634 280 K CA 0.088 56.362 56.287 -0.022 0.000 0.848 280 K CB -1.344 31.149 32.500 -0.011 0.000 3.423 280 K HN 0.210 nan 8.250 nan 0.000 0.139 281 D N 1.653 122.024 120.400 -0.048 0.000 2.487 281 D HA 0.034 4.686 4.640 0.020 0.000 0.243 281 D C 0.075 176.311 176.300 -0.107 0.000 1.154 281 D CA 0.987 54.950 54.000 -0.063 0.000 0.876 281 D CB 0.498 41.267 40.800 -0.051 0.000 1.161 281 D HN 0.203 nan 8.370 nan 0.000 0.478 282 T N 1.933 116.415 114.554 -0.120 0.000 2.781 282 T HA -0.001 4.361 4.350 0.020 0.000 0.270 282 T C 0.325 174.876 174.700 -0.248 0.000 1.022 282 T CA 0.073 62.060 62.100 -0.188 0.000 1.144 282 T CB 0.240 69.034 68.868 -0.123 0.000 1.039 282 T HN 0.147 nan 8.240 nan 0.000 0.494 283 S N 1.650 117.069 115.700 -0.468 0.000 2.578 283 S HA 0.582 5.064 4.470 0.020 0.000 0.301 283 S C 0.010 174.419 174.600 -0.318 0.000 1.091 283 S CA -0.909 57.040 58.200 -0.419 0.000 1.032 283 S CB 1.501 64.397 63.200 -0.506 0.000 1.064 283 S HN 0.690 nan 8.310 nan 0.000 0.508 284 S N 2.091 117.738 115.700 -0.087 0.000 2.451 284 S HA 0.420 4.902 4.470 0.020 0.000 0.301 284 S C -0.532 174.145 174.600 0.129 0.000 1.116 284 S CA -0.808 57.409 58.200 0.030 0.000 1.093 284 S CB 0.667 63.873 63.200 0.010 0.000 1.017 284 S HN 0.678 nan 8.310 nan 0.000 0.482 285 N N 0.928 119.738 118.700 0.183 0.000 2.407 285 N HA 0.370 5.122 4.740 0.020 0.000 0.277 285 N C -0.996 174.565 175.510 0.085 0.000 0.995 285 N CA -0.210 52.940 53.050 0.167 0.000 0.903 285 N CB 1.229 39.817 38.487 0.167 0.000 1.218 285 N HN 0.385 nan 8.380 nan 0.000 0.487 286 T N 1.637 116.252 114.554 0.103 0.000 2.845 286 T HA 0.717 5.079 4.350 0.020 0.000 0.288 286 T C -0.580 174.157 174.700 0.061 0.000 0.980 286 T CA -0.199 61.939 62.100 0.064 0.000 1.071 286 T CB 0.939 69.848 68.868 0.069 0.000 0.941 286 T HN 0.567 nan 8.240 nan 0.000 0.487 287 A N 2.450 125.248 122.820 -0.037 0.000 2.606 287 A HA 0.557 4.889 4.320 0.020 0.000 0.293 287 A C 0.432 177.945 177.584 -0.120 0.000 1.082 287 A CA -0.680 51.278 52.037 -0.131 0.000 0.685 287 A CB 1.041 19.838 19.000 -0.338 0.000 1.284 287 A HN 0.721 nan 8.150 nan 0.000 0.408 288 D N -0.645 119.669 120.400 -0.144 0.000 2.137 288 D HA 0.069 4.721 4.640 0.020 0.000 0.202 288 D C -0.427 175.463 176.300 -0.683 0.000 0.970 288 D CA 2.035 55.814 54.000 -0.369 0.000 0.837 288 D CB 0.111 40.728 40.800 -0.306 0.000 0.981 288 D HN 0.519 nan 8.370 nan 0.000 0.475 289 Y N -0.675 119.604 120.300 -0.035 0.000 2.609 289 Y HA 0.427 4.989 4.550 0.020 0.000 0.342 289 Y C -0.163 175.707 175.900 -0.051 0.000 1.058 289 Y CA -1.152 56.947 58.100 -0.002 0.000 1.055 289 Y CB 1.962 40.394 38.460 -0.047 0.000 1.292 289 Y HN -0.386 nan 8.280 nan 0.000 0.476 290 V N 2.555 122.580 119.914 0.185 0.000 2.962 290 V HA 0.563 4.695 4.120 0.020 0.000 0.313 290 V C -0.877 175.252 176.094 0.058 0.000 1.099 290 V CA -0.984 61.347 62.300 0.052 0.000 0.971 290 V CB 2.461 34.289 31.823 0.008 0.000 1.028 290 V HN 0.527 nan 8.190 nan 0.000 0.430 291 I N 2.627 123.184 120.570 -0.022 0.000 2.410 291 I HA 0.412 4.594 4.170 0.020 0.000 0.286 291 I C -0.511 175.557 176.117 -0.082 0.000 1.009 291 I CA -0.677 60.597 61.300 -0.044 0.000 1.111 291 I CB 1.798 39.778 38.000 -0.032 0.000 1.262 291 I HN 0.300 nan 8.210 nan 0.000 0.443 292 V N 5.344 125.144 119.914 -0.191 0.000 2.432 292 V HA 0.124 4.256 4.120 0.020 0.000 0.271 292 V C 0.566 176.715 176.094 0.092 0.000 1.046 292 V CA -0.090 62.181 62.300 -0.049 0.000 0.945 292 V CB 1.187 32.996 31.823 -0.024 0.000 0.992 292 V HN 0.936 nan 8.190 nan 0.000 0.471 293 C N 3.023 122.391 119.300 0.114 0.000 3.240 293 C HA 0.229 4.701 4.460 0.020 0.000 0.271 293 C C 1.501 176.593 174.990 0.170 0.000 1.534 293 C CA -0.030 59.065 59.018 0.129 0.000 1.796 293 C CB -0.880 26.893 27.740 0.055 0.000 2.892 293 C HN 0.996 nan 8.230 nan 0.000 0.566 294 T N -0.174 114.510 114.554 0.216 0.000 2.729 294 T HA 0.404 4.766 4.350 0.020 0.000 0.298 294 T C 0.634 175.508 174.700 0.290 0.000 1.013 294 T CA 0.303 62.525 62.100 0.203 0.000 0.957 294 T CB 0.385 69.358 68.868 0.175 0.000 1.130 294 T HN 0.429 nan 8.240 nan 0.000 0.526 295 T N -0.928 113.738 114.554 0.188 0.000 2.766 295 T HA 0.281 4.642 4.350 0.020 0.000 0.295 295 T C 1.646 176.325 174.700 -0.035 0.000 1.024 295 T CA -0.224 61.967 62.100 0.152 0.000 1.018 295 T CB 0.485 69.338 68.868 -0.025 0.000 1.002 295 T HN 0.814 nan 8.240 nan 0.000 0.532 296 S N 0.630 116.092 115.700 -0.396 0.000 2.387 296 S HA -0.086 4.396 4.470 0.020 0.000 0.226 296 S C 2.012 176.462 174.600 -0.250 0.000 1.026 296 S CA -0.074 57.706 58.200 -0.701 0.000 0.972 296 S CB -0.437 62.113 63.200 -1.084 0.000 0.814 296 S HN 0.670 nan 8.310 nan 0.000 0.477 297 R N 2.027 122.408 120.500 -0.198 0.000 2.073 297 R HA 0.050 4.402 4.340 0.020 0.000 0.234 297 R C 2.730 178.986 176.300 -0.073 0.000 1.134 297 R CA 1.388 57.402 56.100 -0.144 0.000 0.952 297 R CB -1.133 29.030 30.300 -0.229 0.000 0.850 297 R HN 0.568 nan 8.270 nan 0.000 0.433 298 A N 1.687 124.474 122.820 -0.056 0.000 1.902 298 A HA -0.080 4.252 4.320 0.020 0.000 0.217 298 A C 2.475 180.108 177.584 0.082 0.000 1.181 298 A CA 1.727 53.778 52.037 0.022 0.000 0.623 298 A CB -0.603 18.431 19.000 0.057 0.000 0.818 298 A HN 0.383 nan 8.150 nan 0.000 0.443 299 A N -0.428 122.464 122.820 0.121 0.000 1.978 299 A HA -0.199 4.133 4.320 0.020 0.000 0.220 299 A C 2.212 179.979 177.584 0.306 0.000 1.170 299 A CA 1.759 53.961 52.037 0.275 0.000 0.636 299 A CB -0.502 18.725 19.000 0.379 0.000 0.810 299 A HN 0.548 nan 8.150 nan 0.000 0.448 300 R N -0.686 119.906 120.500 0.153 0.000 2.193 300 R HA -0.052 4.300 4.340 0.020 0.000 0.229 300 R C 2.211 178.584 176.300 0.123 0.000 1.110 300 R CA 0.964 57.145 56.100 0.135 0.000 0.988 300 R CB -0.190 30.131 30.300 0.035 0.000 0.871 300 R HN 0.454 nan 8.270 nan 0.000 0.458 301 R N 0.064 120.615 120.500 0.085 0.000 2.148 301 R HA 0.043 4.395 4.340 0.020 0.000 0.223 301 R C 0.369 176.684 176.300 0.026 0.000 1.088 301 R CA 0.515 56.643 56.100 0.047 0.000 0.985 301 R CB -0.028 30.290 30.300 0.030 0.000 0.880 301 R HN 0.178 nan 8.270 nan 0.000 0.451 302 I N 1.720 122.299 120.570 0.015 0.000 2.496 302 I HA -0.018 4.164 4.170 0.020 0.000 0.285 302 I C 0.734 176.731 176.117 -0.200 0.000 1.080 302 I CA 0.165 61.362 61.300 -0.171 0.000 1.404 302 I CB 0.937 38.703 38.000 -0.390 0.000 1.403 302 I HN 0.007 nan 8.210 nan 0.000 0.539 303 Q N 6.213 125.905 119.800 -0.181 0.000 2.295 303 Q HA 0.288 4.640 4.340 0.020 0.000 0.259 303 Q C -1.460 174.427 176.000 -0.188 0.000 0.976 303 Q CA -0.249 55.507 55.803 -0.080 0.000 0.923 303 Q CB 0.648 29.371 28.738 -0.025 0.000 1.185 303 Q HN 0.415 nan 8.270 nan 0.000 0.410 304 F N 2.401 122.382 119.950 0.052 0.000 2.421 304 F HA 0.352 4.891 4.527 0.020 0.000 0.337 304 F C 0.254 176.081 175.800 0.045 0.000 1.105 304 F CA -0.541 57.494 58.000 0.059 0.000 1.049 304 F CB 1.630 40.681 39.000 0.086 0.000 1.139 304 F HN 0.495 nan 8.300 nan 0.000 0.479 305 E N 4.421 124.748 120.200 0.211 0.000 2.281 305 E HA 0.373 4.735 4.350 0.020 0.000 0.266 305 E C -2.695 173.973 176.600 0.114 0.000 0.893 305 E CA -2.457 54.020 56.400 0.128 0.000 0.798 305 E CB 1.832 31.575 29.700 0.071 0.000 1.245 305 E HN 0.164 nan 8.360 nan 0.000 0.410 306 P HA 0.080 nan 4.420 nan 0.000 0.270 306 P C -2.520 174.853 177.300 0.121 0.000 1.227 306 P CA -0.903 62.249 63.100 0.088 0.000 0.788 306 P CB -0.159 31.578 31.700 0.062 0.000 0.926 307 P HA 0.014 nan 4.420 nan 0.000 0.270 307 P C -0.094 177.244 177.300 0.064 0.000 1.227 307 P CA 0.312 63.478 63.100 0.110 0.000 0.788 307 P CB 0.449 32.192 31.700 0.071 0.000 0.926 308 L N 1.963 123.193 121.223 0.011 0.000 2.453 308 L HA 0.247 4.599 4.340 0.020 0.000 0.261 308 L C -1.558 175.277 176.870 -0.060 0.000 1.179 308 L CA -1.800 52.981 54.840 -0.097 0.000 0.813 308 L CB -0.075 41.817 42.059 -0.279 0.000 1.110 308 L HN 0.301 nan 8.230 nan 0.000 0.466 309 P HA 0.152 nan 4.420 nan 0.000 0.271 309 P C -2.320 174.955 177.300 -0.040 0.000 1.218 309 P CA -1.427 61.649 63.100 -0.040 0.000 0.780 309 P CB 0.227 31.905 31.700 -0.037 0.000 0.901 310 P HA -0.228 nan 4.420 nan 0.000 0.216 310 P C 1.649 178.965 177.300 0.026 0.000 1.167 310 P CA 2.079 65.182 63.100 0.006 0.000 0.914 310 P CB -0.076 31.633 31.700 0.016 0.000 0.793 311 K N -0.399 120.024 120.400 0.039 0.000 2.103 311 K HA -0.205 4.127 4.320 0.020 0.000 0.207 311 K C 2.153 178.734 176.600 -0.033 0.000 1.048 311 K CA 1.514 57.848 56.287 0.079 0.000 0.930 311 K CB -0.223 32.331 32.500 0.090 0.000 0.716 311 K HN -0.023 nan 8.250 nan 0.000 0.444 312 K N 0.216 120.555 120.400 -0.101 0.000 2.025 312 K HA -0.136 4.195 4.320 0.020 0.000 0.207 312 K C 2.242 178.701 176.600 -0.237 0.000 1.049 312 K CA 1.134 57.290 56.287 -0.219 0.000 0.933 312 K CB 0.122 32.453 32.500 -0.281 0.000 0.714 312 K HN 0.017 nan 8.250 nan 0.000 0.438 313 Q N -0.110 119.600 119.800 -0.149 0.000 2.096 313 Q HA -0.229 4.123 4.340 0.020 0.000 0.204 313 Q C 2.014 177.961 176.000 -0.090 0.000 0.982 313 Q CA 1.691 57.431 55.803 -0.105 0.000 0.850 313 Q CB -0.382 28.333 28.738 -0.039 0.000 0.901 313 Q HN 0.601 nan 8.270 nan 0.000 0.422 314 H N -0.641 118.312 119.070 -0.194 0.000 2.395 314 H HA 0.003 4.571 4.556 0.020 0.000 0.299 314 H C 1.747 176.700 175.328 -0.625 0.000 1.070 314 H CA 0.838 56.752 56.048 -0.222 0.000 1.356 314 H CB 0.447 30.192 29.762 -0.027 0.000 1.401 314 H HN 0.247 nan 8.280 nan 0.000 0.524 315 A N 1.328 123.534 122.820 -1.024 0.000 1.883 315 A HA -0.148 4.184 4.320 0.020 0.000 0.217 315 A C 2.558 179.641 177.584 -0.835 0.000 1.186 315 A CA 1.294 52.352 52.037 -1.631 0.000 0.624 315 A CB -0.843 17.578 19.000 -0.966 0.000 0.822 315 A HN 0.419 nan 8.150 nan 0.000 0.444 316 L N -1.086 119.849 121.223 -0.480 0.000 2.046 316 L HA -0.211 4.141 4.340 0.020 0.000 0.208 316 L C 2.798 179.534 176.870 -0.224 0.000 1.077 316 L CA 1.942 56.590 54.840 -0.319 0.000 0.747 316 L CB -0.523 41.409 42.059 -0.212 0.000 0.896 316 L HN 0.515 nan 8.230 nan 0.000 0.432 317 R N -0.263 120.135 120.500 -0.170 0.000 2.081 317 R HA -0.131 4.221 4.340 0.020 0.000 0.235 317 R C 2.139 178.407 176.300 -0.053 0.000 1.131 317 R CA 1.995 58.061 56.100 -0.056 0.000 0.960 317 R CB -0.042 30.289 30.300 0.053 0.000 0.856 317 R HN 0.170 nan 8.270 nan 0.000 0.436 318 S N -0.400 115.190 115.700 -0.182 0.000 2.497 318 S HA 0.159 4.641 4.470 0.020 0.000 0.221 318 S C 0.072 174.662 174.600 -0.016 0.000 1.037 318 S CA -0.173 57.998 58.200 -0.049 0.000 0.920 318 S CB 0.693 63.897 63.200 0.007 0.000 0.800 318 S HN 0.081 nan 8.310 nan 0.000 0.505 319 V N 4.152 123.936 119.914 -0.216 0.000 2.611 319 V HA -0.129 4.003 4.120 0.020 0.000 0.296 319 V C 0.399 176.490 176.094 -0.005 0.000 1.006 319 V CA 0.590 62.786 62.300 -0.174 0.000 1.194 319 V CB -1.019 30.645 31.823 -0.265 0.000 0.871 319 V HN 0.445 nan 8.190 nan 0.000 0.470 320 H N 5.934 124.967 119.070 -0.063 0.000 2.764 320 H HA 0.365 4.932 4.556 0.019 0.000 0.341 320 H C -0.729 174.531 175.328 -0.113 0.000 1.072 320 H CA 0.164 56.236 56.048 0.039 0.000 1.444 320 H CB 0.331 30.160 29.762 0.111 0.000 1.458 320 H HN 0.553 nan 8.280 nan 0.000 0.572 321 Y N 3.395 123.423 120.300 -0.453 0.000 2.468 321 Y HA 0.360 4.922 4.550 0.020 0.000 0.342 321 Y C 0.305 175.909 175.900 -0.493 0.000 1.021 321 Y CA -0.886 57.026 58.100 -0.314 0.000 1.079 321 Y CB 1.288 39.651 38.460 -0.161 0.000 1.226 321 Y HN 0.654 nan 8.280 nan 0.000 0.460 322 R N 0.173 120.652 120.500 -0.034 0.000 2.873 322 R HA 0.785 5.136 4.340 0.020 0.000 0.264 322 R C -0.826 175.553 176.300 0.132 0.000 1.026 322 R CA -0.880 55.266 56.100 0.077 0.000 1.002 322 R CB 1.482 31.892 30.300 0.183 0.000 1.174 322 R HN 0.561 nan 8.270 nan 0.000 0.488 323 S N -0.730 115.066 115.700 0.159 0.000 2.624 323 S HA 0.577 5.059 4.470 0.020 0.000 0.263 323 S C 0.025 174.758 174.600 0.221 0.000 1.287 323 S CA -0.052 58.262 58.200 0.189 0.000 0.990 323 S CB 1.268 64.580 63.200 0.187 0.000 0.950 323 S HN 0.755 nan 8.310 nan 0.000 0.561 324 G N 0.544 109.526 108.800 0.303 0.000 2.711 324 G HA2 0.540 4.512 3.960 0.020 0.000 0.288 324 G HA3 0.540 4.512 3.960 0.020 0.000 0.288 324 G C -1.267 173.904 174.900 0.451 0.000 1.451 324 G CA -0.457 44.888 45.100 0.407 0.000 1.186 324 G HN 0.567 nan 8.290 nan 0.000 0.560 325 T N 1.895 116.685 114.554 0.393 0.000 2.916 325 T HA 0.570 4.932 4.350 0.020 0.000 0.298 325 T C -0.570 174.223 174.700 0.155 0.000 1.031 325 T CA -0.693 61.539 62.100 0.220 0.000 0.993 325 T CB 2.043 71.022 68.868 0.185 0.000 1.045 325 T HN 0.440 nan 8.240 nan 0.000 0.454 326 K N 2.524 122.882 120.400 -0.070 0.000 2.397 326 K HA 0.656 4.987 4.320 0.020 0.000 0.253 326 K C -1.075 175.197 176.600 -0.548 0.000 0.932 326 K CA -0.735 55.327 56.287 -0.375 0.000 0.795 326 K CB 2.409 34.538 32.500 -0.619 0.000 1.159 326 K HN 0.464 nan 8.250 nan 0.000 0.424 327 I N 3.099 123.307 120.570 -0.604 0.000 2.406 327 I HA 0.389 4.571 4.170 0.020 0.000 0.290 327 I C -1.008 174.829 176.117 -0.466 0.000 0.999 327 I CA -0.727 60.338 61.300 -0.391 0.000 1.124 327 I CB 0.915 38.691 38.000 -0.374 0.000 1.289 327 I HN 0.397 nan 8.210 nan 0.000 0.441 328 F N 6.579 126.479 119.950 -0.084 0.000 2.493 328 F HA 0.527 5.065 4.527 0.020 0.000 0.329 328 F C -0.650 175.051 175.800 -0.166 0.000 1.126 328 F CA -0.790 57.138 58.000 -0.120 0.000 0.937 328 F CB 1.594 40.544 39.000 -0.083 0.000 1.146 328 F HN 0.112 nan 8.300 nan 0.000 0.442 329 L N 2.850 124.027 121.223 -0.077 0.000 2.313 329 L HA 0.499 4.851 4.340 0.020 0.000 0.283 329 L C 0.005 176.700 176.870 -0.292 0.000 1.013 329 L CA -0.425 54.301 54.840 -0.191 0.000 0.816 329 L CB 1.799 43.750 42.059 -0.181 0.000 1.236 329 L HN 0.512 nan 8.230 nan 0.000 0.419 330 T N 2.534 116.730 114.554 -0.597 0.000 2.744 330 T HA 0.387 4.749 4.350 0.020 0.000 0.291 330 T C -0.519 174.035 174.700 -0.243 0.000 0.957 330 T CA -0.173 61.503 62.100 -0.706 0.000 1.002 330 T CB 0.184 68.270 68.868 -1.303 0.000 0.919 330 T HN 0.567 nan 8.240 nan 0.000 0.468 331 c N 3.281 121.870 118.600 -0.018 0.000 2.301 331 c HA 0.381 4.963 4.570 0.020 0.000 0.323 331 c C 1.993 176.170 174.090 0.144 0.000 1.265 331 c CA -0.830 55.616 56.329 0.195 0.000 1.503 331 c CB 0.379 43.118 42.510 0.382 0.000 2.195 331 c HN 1.077 nan 8.230 nan 0.000 0.477 332 S N 1.611 117.416 115.700 0.174 0.000 2.414 332 S HA -0.032 4.450 4.470 0.020 0.000 0.227 332 S C 0.672 175.295 174.600 0.039 0.000 1.022 332 S CA 0.615 58.890 58.200 0.125 0.000 0.958 332 S CB -0.088 63.204 63.200 0.152 0.000 0.797 332 S HN 0.649 nan 8.310 nan 0.000 0.493 333 S N 2.610 118.324 115.700 0.023 0.000 2.423 333 S HA 0.337 4.819 4.470 0.020 0.000 0.317 333 S C -0.390 173.964 174.600 -0.410 0.000 1.065 333 S CA -0.762 57.312 58.200 -0.210 0.000 1.111 333 S CB 0.852 63.838 63.200 -0.357 0.000 0.968 333 S HN 0.347 nan 8.310 nan 0.000 0.474 334 K N 3.724 123.741 120.400 -0.639 0.000 2.121 334 K HA 0.055 4.387 4.320 0.020 0.000 0.235 334 K C 0.645 176.264 176.600 -1.635 0.000 1.200 334 K CA -0.107 55.302 56.287 -1.464 0.000 1.115 334 K CB -0.543 31.291 32.500 -1.111 0.000 1.474 334 K HN 0.724 nan 8.250 nan 0.000 0.295 335 F N -0.633 118.592 119.950 -1.209 0.000 2.333 335 F HA -0.115 4.425 4.527 0.020 0.000 0.300 335 F C 1.559 177.046 175.800 -0.521 0.000 1.083 335 F CA 0.040 57.580 58.000 -0.766 0.000 1.395 335 F CB -0.693 38.002 39.000 -0.508 0.000 1.056 335 F HN 0.405 nan 8.300 nan 0.000 0.529 336 W N 1.075 121.922 121.300 -0.756 0.000 2.519 336 W HA 0.163 4.835 4.660 0.020 0.000 0.266 336 W C 1.620 177.916 176.519 -0.372 0.000 1.253 336 W CA 0.666 57.701 57.345 -0.517 0.000 1.274 336 W CB -1.217 27.800 29.460 -0.738 0.000 1.114 336 W HN 0.064 nan 8.180 nan 0.000 0.596 337 E N 1.106 120.843 120.200 -0.771 0.000 2.153 337 E HA -0.203 4.159 4.350 0.020 0.000 0.194 337 E C 1.424 177.859 176.600 -0.275 0.000 0.988 337 E CA 1.543 57.603 56.400 -0.567 0.000 0.811 337 E CB -0.285 29.084 29.700 -0.551 0.000 0.746 337 E HN 0.247 nan 8.360 nan 0.000 0.466 338 D N 0.786 121.059 120.400 -0.212 0.000 2.263 338 D HA -0.125 4.527 4.640 0.020 0.000 0.208 338 D C 0.851 177.168 176.300 0.029 0.000 0.971 338 D CA 0.893 54.854 54.000 -0.065 0.000 0.867 338 D CB -0.107 40.667 40.800 -0.043 0.000 0.929 338 D HN 0.098 nan 8.370 nan 0.000 0.492 339 D N -0.638 119.798 120.400 0.060 0.000 2.328 339 D HA 0.143 4.795 4.640 0.020 0.000 0.221 339 D C 1.272 177.571 176.300 -0.002 0.000 1.072 339 D CA 0.218 54.293 54.000 0.126 0.000 0.850 339 D CB 0.322 41.312 40.800 0.317 0.000 0.922 339 D HN 0.181 nan 8.370 nan 0.000 0.516 340 G N 1.472 110.246 108.800 -0.042 0.000 2.225 340 G HA2 -0.304 3.668 3.960 0.020 0.000 0.267 340 G HA3 -0.304 3.668 3.960 0.020 0.000 0.267 340 G C 0.315 175.149 174.900 -0.110 0.000 1.024 340 G CA -0.070 45.019 45.100 -0.017 0.000 0.784 340 G HN 0.387 nan 8.290 nan 0.000 0.507 341 I N 1.529 121.925 120.570 -0.289 0.000 2.315 341 I HA 0.367 4.548 4.170 0.020 0.000 0.291 341 I C 0.109 175.928 176.117 -0.497 0.000 1.006 341 I CA -0.617 60.485 61.300 -0.329 0.000 1.265 341 I CB 0.821 38.563 38.000 -0.429 0.000 1.387 341 I HN 0.123 nan 8.210 nan 0.000 0.475 342 H N 5.209 124.257 119.070 -0.037 0.000 3.013 342 H HA 0.400 4.967 4.556 0.019 0.000 0.326 342 H C 0.460 175.757 175.328 -0.052 0.000 0.973 342 H CA -0.216 55.835 56.048 0.005 0.000 1.369 342 H CB 1.682 31.439 29.762 -0.008 0.000 1.598 342 H HN 0.871 nan 8.280 nan 0.000 0.518 343 G N 2.138 110.945 108.800 0.011 0.000 2.645 343 G HA2 0.036 4.008 3.960 0.020 0.000 0.246 343 G HA3 0.036 4.008 3.960 0.020 0.000 0.246 343 G C 0.431 175.299 174.900 -0.053 0.000 1.322 343 G CA 0.116 45.158 45.100 -0.096 0.000 0.898 343 G HN 1.443 nan 8.290 nan 0.000 0.573 344 G N -1.097 107.631 108.800 -0.119 0.000 2.645 344 G HA2 0.366 4.338 3.960 0.020 0.000 0.246 344 G HA3 0.366 4.338 3.960 0.020 0.000 0.246 344 G C -0.030 174.854 174.900 -0.026 0.000 1.322 344 G CA 1.521 46.587 45.100 -0.058 0.000 0.898 344 G HN 2.522 nan 8.290 nan 0.000 0.573 345 K N -2.142 118.216 120.400 -0.069 0.000 2.548 345 K HA 0.777 5.109 4.320 0.020 0.000 0.282 345 K C -0.874 175.691 176.600 -0.058 0.000 1.006 345 K CA -0.684 55.453 56.287 -0.250 0.000 0.892 345 K CB 1.498 33.533 32.500 -0.775 0.000 1.499 345 K HN 0.768 nan 8.250 nan 0.000 0.433 346 S N 0.262 115.923 115.700 -0.064 0.000 2.568 346 S HA 0.541 5.023 4.470 0.020 0.000 0.302 346 S C -1.029 173.486 174.600 -0.142 0.000 1.082 346 S CA -0.675 57.500 58.200 -0.042 0.000 1.009 346 S CB 1.849 65.152 63.200 0.172 0.000 1.069 346 S HN 0.549 nan 8.310 nan 0.000 0.500 347 T N 1.870 116.298 114.554 -0.209 0.000 2.823 347 T HA 0.690 5.052 4.350 0.020 0.000 0.279 347 T C -0.301 174.343 174.700 -0.094 0.000 0.998 347 T CA -0.501 61.464 62.100 -0.225 0.000 0.994 347 T CB 1.619 70.413 68.868 -0.124 0.000 0.960 347 T HN 0.559 nan 8.240 nan 0.000 0.448 348 T N 0.601 115.026 114.554 -0.215 0.000 2.894 348 T HA 0.357 4.719 4.350 0.020 0.000 0.309 348 T C -0.132 174.493 174.700 -0.125 0.000 1.208 348 T CA -0.794 61.281 62.100 -0.041 0.000 1.016 348 T CB 1.379 70.268 68.868 0.035 0.000 1.192 348 T HN 0.580 nan 8.240 nan 0.000 0.491 349 D N 2.624 123.014 120.400 -0.017 0.000 2.349 349 D HA 0.096 4.747 4.640 0.020 0.000 0.224 349 D C 0.901 177.155 176.300 -0.076 0.000 1.029 349 D CA 0.109 54.080 54.000 -0.049 0.000 0.879 349 D CB -0.364 40.435 40.800 -0.002 0.000 0.906 349 D HN 0.440 nan 8.370 nan 0.000 0.528 350 L N 0.202 121.397 121.223 -0.047 0.000 2.473 350 L HA 0.147 4.499 4.340 0.020 0.000 0.268 350 L C -1.165 175.596 176.870 -0.181 0.000 1.215 350 L CA -1.520 53.262 54.840 -0.098 0.000 0.823 350 L CB 0.369 42.396 42.059 -0.054 0.000 1.099 350 L HN -0.227 nan 8.230 nan 0.000 0.483 351 P HA -0.093 nan 4.420 nan 0.000 0.222 351 P C 1.250 178.553 177.300 0.005 0.000 1.147 351 P CA 0.876 63.730 63.100 -0.409 0.000 0.790 351 P CB 0.245 31.377 31.700 -0.947 0.000 0.780 352 S N -0.972 114.786 115.700 0.095 0.000 2.419 352 S HA -0.121 4.361 4.470 0.020 0.000 0.233 352 S C 1.220 175.836 174.600 0.026 0.000 1.016 352 S CA 0.668 58.955 58.200 0.146 0.000 0.974 352 S CB -0.425 62.795 63.200 0.033 0.000 0.786 352 S HN 0.051 nan 8.310 nan 0.000 0.492 353 R N -0.948 119.464 120.500 -0.147 0.000 1.408 353 R HA -0.231 4.121 4.340 0.020 0.000 0.053 353 R C -0.644 175.160 176.300 -0.826 0.000 0.951 353 R CA 2.088 57.904 56.100 -0.472 0.000 1.922 353 R CB -1.428 28.659 30.300 -0.355 0.000 0.338 353 R HN 0.502 nan 8.270 nan 0.000 0.706 354 F N 0.548 120.475 119.950 -0.038 0.000 2.579 354 F HA 0.487 5.026 4.527 0.020 0.000 0.325 354 F C 0.119 175.837 175.800 -0.137 0.000 1.162 354 F CA -0.850 57.075 58.000 -0.125 0.000 0.946 354 F CB 1.481 40.445 39.000 -0.059 0.000 1.211 354 F HN -0.138 nan 8.300 nan 0.000 0.447 355 I N 4.203 124.665 120.570 -0.180 0.000 2.307 355 I HA 0.197 4.379 4.170 0.020 0.000 0.289 355 I C -0.784 174.920 176.117 -0.688 0.000 1.021 355 I CA -0.782 60.311 61.300 -0.345 0.000 1.224 355 I CB 0.571 38.353 38.000 -0.363 0.000 1.376 355 I HN 0.500 nan 8.210 nan 0.000 0.470 356 Y N 6.162 126.186 120.300 -0.460 0.000 2.341 356 Y HA 0.329 4.890 4.550 0.018 0.000 0.340 356 Y C -0.064 175.420 175.900 -0.693 0.000 0.997 356 Y CA -0.260 57.590 58.100 -0.416 0.000 1.149 356 Y CB 0.832 39.257 38.460 -0.058 0.000 1.171 356 Y HN 0.342 nan 8.280 nan 0.000 0.494 357 Y N 4.808 124.930 120.300 -0.297 0.000 2.299 357 Y HA 0.310 4.871 4.550 0.019 0.000 0.326 357 Y C -1.961 173.692 175.900 -0.411 0.000 1.164 357 Y CA -3.172 54.580 58.100 -0.581 0.000 1.234 357 Y CB 0.110 38.140 38.460 -0.716 0.000 1.219 357 Y HN 0.451 nan 8.280 nan 0.000 0.497 358 P HA -0.026 nan 4.420 nan 0.000 0.266 358 P C -0.292 176.829 177.300 -0.298 0.000 1.195 358 P CA 0.111 62.999 63.100 -0.355 0.000 0.768 358 P CB 0.844 32.315 31.700 -0.383 0.000 0.838 359 N N 0.713 119.206 118.700 -0.346 0.000 2.230 359 N HA 0.028 4.780 4.740 0.020 0.000 0.202 359 N C 0.350 175.834 175.510 -0.043 0.000 1.119 359 N CA 0.142 53.103 53.050 -0.148 0.000 0.851 359 N CB 0.171 38.590 38.487 -0.114 0.000 0.990 359 N HN 0.664 nan 8.380 nan 0.000 0.497 360 H N -1.615 117.419 119.070 -0.059 0.000 2.928 360 H HA 0.423 4.991 4.556 0.019 0.000 0.371 360 H C -1.027 174.141 175.328 -0.266 0.000 1.186 360 H CA -0.758 55.206 56.048 -0.140 0.000 1.134 360 H CB 0.956 30.620 29.762 -0.163 0.000 1.824 360 H HN -0.242 nan 8.280 nan 0.000 0.554 361 N N 0.694 119.322 118.700 -0.120 0.000 2.466 361 N HA 0.314 5.066 4.740 0.020 0.000 0.294 361 N C -1.105 174.221 175.510 -0.307 0.000 1.129 361 N CA -0.316 52.642 53.050 -0.153 0.000 0.931 361 N CB 1.457 39.936 38.487 -0.014 0.000 1.193 361 N HN 0.286 nan 8.380 nan 0.000 0.500 362 F N -0.035 120.012 119.950 0.161 0.000 2.480 362 F HA 0.291 4.830 4.527 0.021 0.000 0.329 362 F C 1.825 177.697 175.800 0.119 0.000 1.091 362 F CA -0.720 57.373 58.000 0.154 0.000 0.972 362 F CB 1.436 40.543 39.000 0.179 0.000 1.150 362 F HN 0.368 nan 8.300 nan 0.000 0.467 363 S N 0.201 116.093 115.700 0.321 0.000 2.402 363 S HA -0.205 4.276 4.470 0.020 0.000 0.233 363 S C 2.037 176.743 174.600 0.177 0.000 1.030 363 S CA 2.056 60.374 58.200 0.197 0.000 1.003 363 S CB -0.483 62.815 63.200 0.163 0.000 0.813 363 S HN 0.862 nan 8.310 nan 0.000 0.477 364 T N -1.842 112.842 114.554 0.217 0.000 3.118 364 T HA 0.342 4.704 4.350 0.020 0.000 0.260 364 T C 1.552 176.353 174.700 0.168 0.000 1.139 364 T CA 0.966 63.170 62.100 0.175 0.000 1.085 364 T CB -0.069 68.906 68.868 0.177 0.000 0.934 364 T HN 0.578 nan 8.240 nan 0.000 0.518 365 G N 0.999 109.917 108.800 0.197 0.000 2.176 365 G HA2 -0.246 3.726 3.960 0.020 0.000 0.253 365 G HA3 -0.246 3.726 3.960 0.020 0.000 0.253 365 G C 0.212 175.205 174.900 0.154 0.000 0.979 365 G CA 0.117 45.302 45.100 0.141 0.000 0.641 365 G HN 1.465 nan 8.290 nan 0.000 0.530 366 V N -0.595 119.458 119.914 0.233 0.000 2.775 366 V HA 0.835 4.967 4.120 0.020 0.000 0.299 366 V C 0.722 176.998 176.094 0.303 0.000 1.062 366 V CA 0.167 62.589 62.300 0.203 0.000 1.063 366 V CB 1.700 33.600 31.823 0.128 0.000 0.994 366 V HN 1.427 nan 8.190 nan 0.000 0.483 367 G N 2.944 111.886 108.800 0.236 0.000 2.530 367 G HA2 0.593 4.565 3.960 0.020 0.000 0.316 367 G HA3 0.593 4.565 3.960 0.020 0.000 0.316 367 G C -1.072 173.960 174.900 0.221 0.000 1.298 367 G CA -0.660 44.660 45.100 0.367 0.000 0.948 367 G HN 0.995 nan 8.290 nan 0.000 0.486 368 V N 4.190 124.169 119.914 0.107 0.000 2.350 368 V HA 0.408 4.540 4.120 0.020 0.000 0.276 368 V C 0.559 176.581 176.094 -0.120 0.000 1.028 368 V CA -0.599 61.671 62.300 -0.051 0.000 0.860 368 V CB 0.696 32.522 31.823 0.004 0.000 0.990 368 V HN 0.683 nan 8.190 nan 0.000 0.453 369 I N 3.364 123.806 120.570 -0.213 0.000 2.607 369 I HA 0.717 4.899 4.170 0.020 0.000 0.305 369 I C -0.734 175.248 176.117 -0.224 0.000 0.995 369 I CA -0.742 60.335 61.300 -0.373 0.000 1.148 369 I CB 1.912 39.591 38.000 -0.535 0.000 1.323 369 I HN 0.377 nan 8.210 nan 0.000 0.461 370 I N 3.867 124.287 120.570 -0.250 0.000 2.466 370 I HA 0.554 4.736 4.170 0.020 0.000 0.289 370 I C -0.070 175.933 176.117 -0.190 0.000 1.026 370 I CA -0.722 60.413 61.300 -0.275 0.000 1.078 370 I CB 2.033 39.901 38.000 -0.221 0.000 1.249 370 I HN 0.764 nan 8.210 nan 0.000 0.429 371 A N 5.883 128.562 122.820 -0.235 0.000 2.274 371 A HA 0.628 4.960 4.320 0.020 0.000 0.309 371 A C -1.434 176.149 177.584 -0.002 0.000 1.226 371 A CA -0.213 51.766 52.037 -0.097 0.000 0.853 371 A CB 0.496 19.398 19.000 -0.164 0.000 1.146 371 A HN 0.591 nan 8.150 nan 0.000 0.518 372 Y N 1.857 122.185 120.300 0.046 0.000 2.346 372 Y HA 0.608 5.170 4.550 0.019 0.000 0.332 372 Y C -0.032 176.001 175.900 0.221 0.000 0.985 372 Y CA -1.243 56.901 58.100 0.074 0.000 1.112 372 Y CB 1.505 39.999 38.460 0.057 0.000 1.170 372 Y HN 0.834 nan 8.280 nan 0.000 0.447 373 G N 6.540 115.493 108.800 0.255 0.000 2.571 373 G HA2 0.622 4.594 3.960 0.020 0.000 0.304 373 G HA3 0.622 4.594 3.960 0.020 0.000 0.304 373 G C -1.318 173.619 174.900 0.062 0.000 1.314 373 G CA -0.951 44.224 45.100 0.126 0.000 0.975 373 G HN 0.860 nan 8.290 nan 0.000 0.485 374 I N -0.380 120.168 120.570 -0.037 0.000 3.023 374 I HA 0.896 5.078 4.170 0.020 0.000 0.312 374 I C 1.047 177.219 176.117 0.091 0.000 1.056 374 I CA -0.278 61.037 61.300 0.024 0.000 1.033 374 I CB 1.781 39.725 38.000 -0.093 0.000 1.233 374 I HN 1.183 nan 8.210 nan 0.000 0.462 375 G N 2.627 111.506 108.800 0.130 0.000 2.627 375 G HA2 -0.334 3.638 3.960 0.020 0.000 0.312 375 G HA3 -0.334 3.638 3.960 0.020 0.000 0.312 375 G C 0.433 175.445 174.900 0.186 0.000 1.299 375 G CA 0.938 46.149 45.100 0.185 0.000 0.989 375 G HN 0.846 nan 8.290 nan 0.000 0.547 376 D N 0.814 121.328 120.400 0.189 0.000 2.149 376 D HA -0.040 4.611 4.640 0.020 0.000 0.198 376 D C 2.092 178.482 176.300 0.151 0.000 0.990 376 D CA 1.498 55.595 54.000 0.163 0.000 0.839 376 D CB -0.443 40.447 40.800 0.150 0.000 0.948 376 D HN 0.443 nan 8.370 nan 0.000 0.460 377 D N 0.777 121.254 120.400 0.127 0.000 2.106 377 D HA -0.177 4.475 4.640 0.020 0.000 0.191 377 D C 2.040 178.479 176.300 0.231 0.000 0.997 377 D CA 1.590 55.660 54.000 0.116 0.000 0.834 377 D CB -0.353 40.509 40.800 0.103 0.000 0.956 377 D HN 0.174 nan 8.370 nan 0.000 0.448 378 A N 1.344 124.322 122.820 0.264 0.000 1.908 378 A HA -0.209 4.123 4.320 0.020 0.000 0.218 378 A C 1.958 179.734 177.584 0.320 0.000 1.181 378 A CA 1.528 53.775 52.037 0.350 0.000 0.627 378 A CB -0.515 18.652 19.000 0.278 0.000 0.818 378 A HN 0.148 nan 8.150 nan 0.000 0.445 379 N N -0.930 117.903 118.700 0.222 0.000 2.289 379 N HA -0.155 4.597 4.740 0.020 0.000 0.184 379 N C 1.350 176.936 175.510 0.128 0.000 1.016 379 N CA 1.292 54.441 53.050 0.166 0.000 0.872 379 N CB -0.662 37.903 38.487 0.130 0.000 0.973 379 N HN 0.548 nan 8.380 nan 0.000 0.433 380 F N 1.120 121.033 119.950 -0.060 0.000 2.085 380 F HA -0.246 4.293 4.527 0.020 0.000 0.299 380 F C 1.572 177.247 175.800 -0.208 0.000 1.096 380 F CA 1.585 59.448 58.000 -0.228 0.000 1.227 380 F CB -0.353 38.360 39.000 -0.479 0.000 0.983 380 F HN -0.092 nan 8.300 nan 0.000 0.482 381 F N 0.643 120.683 119.950 0.151 0.000 2.710 381 F HA -0.020 4.519 4.527 0.019 0.000 0.298 381 F C 2.529 178.337 175.800 0.014 0.000 1.137 381 F CA 0.799 58.843 58.000 0.074 0.000 1.444 381 F CB -1.134 37.962 39.000 0.160 0.000 1.111 381 F HN 0.182 nan 8.300 nan 0.000 0.580 382 Q N 1.067 120.965 119.800 0.165 0.000 2.152 382 Q HA -0.209 4.143 4.340 0.020 0.000 0.206 382 Q C 1.757 177.790 176.000 0.056 0.000 0.985 382 Q CA 1.961 57.829 55.803 0.109 0.000 0.863 382 Q CB -0.465 28.325 28.738 0.087 0.000 0.904 382 Q HN 0.339 nan 8.270 nan 0.000 0.422 383 A N 0.695 123.520 122.820 0.008 0.000 2.345 383 A HA 0.337 4.669 4.320 0.020 0.000 0.225 383 A C 0.592 178.178 177.584 0.003 0.000 1.243 383 A CA -0.391 51.642 52.037 -0.008 0.000 0.875 383 A CB 0.156 19.132 19.000 -0.040 0.000 0.929 383 A HN 0.298 nan 8.150 nan 0.000 0.502 384 L N 0.740 121.986 121.223 0.039 0.000 2.289 384 L HA 0.273 4.624 4.340 0.020 0.000 0.285 384 L C 0.276 177.208 176.870 0.104 0.000 1.049 384 L CA -0.657 54.221 54.840 0.064 0.000 0.804 384 L CB 1.273 43.397 42.059 0.109 0.000 1.195 384 L HN 0.175 nan 8.230 nan 0.000 0.428 385 K N 0.925 121.377 120.400 0.088 0.000 2.542 385 K HA -0.141 4.191 4.320 0.020 0.000 0.276 385 K C 0.837 177.548 176.600 0.186 0.000 0.963 385 K CA 0.065 56.421 56.287 0.115 0.000 0.975 385 K CB 0.425 32.971 32.500 0.078 0.000 0.901 385 K HN 0.392 nan 8.250 nan 0.000 0.506 386 F N 2.899 122.869 119.950 0.033 0.000 2.161 386 F HA -0.210 4.329 4.527 0.019 0.000 0.300 386 F C 1.978 177.812 175.800 0.056 0.000 1.089 386 F CA 1.736 59.755 58.000 0.033 0.000 1.282 386 F CB -0.246 38.770 39.000 0.027 0.000 1.010 386 F HN 0.512 nan 8.300 nan 0.000 0.485 387 K N 0.867 121.180 120.400 -0.146 0.000 2.057 387 K HA -0.166 4.166 4.320 0.020 0.000 0.207 387 K C 1.711 178.268 176.600 -0.071 0.000 1.049 387 K CA 2.096 58.260 56.287 -0.204 0.000 0.931 387 K CB -0.827 31.624 32.500 -0.081 0.000 0.714 387 K HN 0.221 nan 8.250 nan 0.000 0.440 388 D N -0.234 120.177 120.400 0.018 0.000 2.117 388 D HA -0.138 4.514 4.640 0.020 0.000 0.197 388 D C 1.987 178.371 176.300 0.141 0.000 0.987 388 D CA 1.381 55.426 54.000 0.074 0.000 0.829 388 D CB -0.538 40.307 40.800 0.076 0.000 0.961 388 D HN 0.263 nan 8.370 nan 0.000 0.460 389 C N 1.204 120.603 119.300 0.165 0.000 2.453 389 C HA 0.020 4.492 4.460 0.020 0.000 0.277 389 C C 2.935 177.968 174.990 0.072 0.000 1.262 389 C CA 0.607 59.761 59.018 0.227 0.000 1.718 389 C CB -1.048 26.774 27.740 0.136 0.000 2.031 389 C HN 0.356 nan 8.230 nan 0.000 0.480 390 A N 0.889 123.675 122.820 -0.057 0.000 1.892 390 A HA -0.319 4.013 4.320 0.020 0.000 0.218 390 A C 1.815 179.412 177.584 0.023 0.000 1.188 390 A CA 2.630 54.578 52.037 -0.148 0.000 0.631 390 A CB -0.981 17.847 19.000 -0.285 0.000 0.822 390 A HN 0.600 nan 8.150 nan 0.000 0.447 391 D N -0.434 120.046 120.400 0.133 0.000 2.133 391 D HA -0.147 4.505 4.640 0.020 0.000 0.195 391 D C 1.696 178.113 176.300 0.195 0.000 0.997 391 D CA 1.604 55.733 54.000 0.216 0.000 0.840 391 D CB -0.217 40.655 40.800 0.120 0.000 0.947 391 D HN 0.525 nan 8.370 nan 0.000 0.452 392 I N -0.477 120.201 120.570 0.179 0.000 2.252 392 I HA -0.209 3.973 4.170 0.020 0.000 0.245 392 I C 2.262 178.457 176.117 0.129 0.000 1.102 392 I CA 0.446 61.865 61.300 0.199 0.000 1.385 392 I CB -0.077 38.138 38.000 0.358 0.000 1.064 392 I HN -0.006 nan 8.210 nan 0.000 0.414 393 V N 0.519 120.459 119.914 0.042 0.000 2.407 393 V HA -0.273 3.859 4.120 0.020 0.000 0.248 393 V C 2.270 178.307 176.094 -0.096 0.000 1.055 393 V CA 1.805 64.055 62.300 -0.085 0.000 1.049 393 V CB -0.797 30.880 31.823 -0.243 0.000 0.662 393 V HN 0.216 nan 8.190 nan 0.000 0.455 394 F N 1.108 121.063 119.950 0.009 0.000 2.134 394 F HA -0.127 4.412 4.527 0.020 0.000 0.299 394 F C 2.386 178.161 175.800 -0.041 0.000 1.097 394 F CA 1.525 59.514 58.000 -0.019 0.000 1.264 394 F CB -0.918 38.058 39.000 -0.039 0.000 1.001 394 F HN 0.195 nan 8.300 nan 0.000 0.479 395 N N 0.472 119.262 118.700 0.150 0.000 2.069 395 N HA -0.169 4.583 4.740 0.020 0.000 0.191 395 N C 1.452 176.941 175.510 -0.035 0.000 1.031 395 N CA 1.689 54.762 53.050 0.039 0.000 0.852 395 N CB -0.701 37.806 38.487 0.034 0.000 1.018 395 N HN 0.236 nan 8.380 nan 0.000 0.423 396 D N 0.657 121.040 120.400 -0.029 0.000 2.117 396 D HA -0.076 4.576 4.640 0.020 0.000 0.197 396 D C 2.140 178.387 176.300 -0.088 0.000 0.987 396 D CA 0.486 54.427 54.000 -0.097 0.000 0.829 396 D CB -0.361 40.408 40.800 -0.053 0.000 0.961 396 D HN 0.247 nan 8.370 nan 0.000 0.460 397 L N 0.330 121.567 121.223 0.024 0.000 2.141 397 L HA -0.117 4.235 4.340 0.020 0.000 0.209 397 L C 2.509 179.431 176.870 0.087 0.000 1.094 397 L CA 0.722 55.653 54.840 0.151 0.000 0.763 397 L CB -0.292 41.899 42.059 0.219 0.000 0.908 397 L HN 0.007 nan 8.230 nan 0.000 0.437 398 S N 0.010 115.705 115.700 -0.008 0.000 2.368 398 S HA -0.138 4.344 4.470 0.020 0.000 0.225 398 S C 1.890 176.395 174.600 -0.158 0.000 1.030 398 S CA 1.104 59.263 58.200 -0.069 0.000 0.999 398 S CB -0.001 63.156 63.200 -0.073 0.000 0.844 398 S HN 0.180 nan 8.310 nan 0.000 0.459 399 L N 1.242 122.297 121.223 -0.279 0.000 2.109 399 L HA 0.229 4.581 4.340 0.020 0.000 0.207 399 L C 2.161 178.584 176.870 -0.746 0.000 1.086 399 L CA 1.282 55.783 54.840 -0.565 0.000 0.760 399 L CB -0.927 40.671 42.059 -0.769 0.000 0.910 399 L HN 0.362 nan 8.230 nan 0.000 0.437 400 I N -1.516 118.733 120.570 -0.535 0.000 2.353 400 I HA -0.242 3.940 4.170 0.020 0.000 0.248 400 I C 2.084 177.787 176.117 -0.690 0.000 1.119 400 I CA 1.023 62.034 61.300 -0.481 0.000 1.417 400 I CB -0.180 37.694 38.000 -0.211 0.000 1.078 400 I HN 0.341 nan 8.210 nan 0.000 0.421 401 H N 0.398 119.274 119.070 -0.323 0.000 2.622 401 H HA 0.196 4.764 4.556 0.020 0.000 0.269 401 H C 0.089 175.284 175.328 -0.221 0.000 0.977 401 H CA 0.077 55.979 56.048 -0.243 0.000 1.179 401 H CB 0.526 30.390 29.762 0.169 0.000 1.458 401 H HN 0.320 nan 8.280 nan 0.000 0.531 402 Q N 0.670 120.378 119.800 -0.153 0.000 2.453 402 Q HA -0.170 4.181 4.340 0.020 0.000 0.330 402 Q C -0.905 175.079 176.000 -0.026 0.000 1.417 402 Q CA 0.385 56.128 55.803 -0.101 0.000 0.902 402 Q CB -1.464 27.207 28.738 -0.111 0.000 1.154 402 Q HN 0.414 nan 8.270 nan 0.000 0.395 403 L N 0.022 121.225 121.223 -0.032 0.000 2.370 403 L HA 0.572 4.924 4.340 0.020 0.000 0.266 403 L C -2.137 174.677 176.870 -0.093 0.000 1.002 403 L CA -2.402 52.410 54.840 -0.046 0.000 0.818 403 L CB 1.717 43.736 42.059 -0.066 0.000 1.325 403 L HN -0.093 nan 8.230 nan 0.000 0.418 404 P HA -0.042 nan 4.420 nan 0.000 0.264 404 P C 0.163 177.357 177.300 -0.177 0.000 1.183 404 P CA 0.080 63.102 63.100 -0.130 0.000 0.763 404 P CB 0.596 32.213 31.700 -0.138 0.000 0.807 405 K N 4.009 124.321 120.400 -0.148 0.000 2.103 405 K HA -0.209 4.123 4.320 0.020 0.000 0.207 405 K C 1.609 178.049 176.600 -0.267 0.000 1.048 405 K CA 1.486 57.676 56.287 -0.162 0.000 0.930 405 K CB 0.049 32.484 32.500 -0.108 0.000 0.716 405 K HN 0.526 nan 8.250 nan 0.000 0.444 406 E N 0.525 120.575 120.200 -0.251 0.000 2.204 406 E HA -0.234 4.128 4.350 0.020 0.000 0.194 406 E C 1.637 178.009 176.600 -0.380 0.000 0.989 406 E CA 1.216 57.441 56.400 -0.290 0.000 0.824 406 E CB -0.109 29.464 29.700 -0.211 0.000 0.756 406 E HN 0.468 nan 8.360 nan 0.000 0.477 407 E N 0.953 120.901 120.200 -0.420 0.000 2.072 407 E HA -0.071 4.291 4.350 0.020 0.000 0.190 407 E C 2.308 178.252 176.600 -1.093 0.000 0.982 407 E CA 1.039 57.032 56.400 -0.677 0.000 0.803 407 E CB -0.087 29.294 29.700 -0.532 0.000 0.755 407 E HN 0.308 nan 8.360 nan 0.000 0.453 408 I N 1.087 121.234 120.570 -0.705 0.000 2.286 408 I HA -0.293 3.889 4.170 0.020 0.000 0.248 408 I C 2.409 178.355 176.117 -0.285 0.000 1.115 408 I CA 1.087 62.107 61.300 -0.467 0.000 1.392 408 I CB -0.324 37.551 38.000 -0.208 0.000 1.065 408 I HN 0.212 nan 8.210 nan 0.000 0.418 409 Q N 0.099 119.579 119.800 -0.532 0.000 2.226 409 Q HA -0.138 4.214 4.340 0.020 0.000 0.204 409 Q C 2.368 178.196 176.000 -0.288 0.000 0.975 409 Q CA 1.371 56.794 55.803 -0.633 0.000 0.866 409 Q CB -0.077 28.224 28.738 -0.730 0.000 0.915 409 Q HN 0.461 nan 8.270 nan 0.000 0.440 410 S N 0.058 115.558 115.700 -0.334 0.000 2.414 410 S HA -0.027 4.455 4.470 0.020 0.000 0.227 410 S C 1.371 176.002 174.600 0.051 0.000 1.022 410 S CA 0.655 58.741 58.200 -0.189 0.000 0.958 410 S CB -0.017 63.009 63.200 -0.289 0.000 0.797 410 S HN 0.279 nan 8.310 nan 0.000 0.493 411 F N 1.174 121.153 119.950 0.048 0.000 2.293 411 F HA 0.219 4.758 4.527 0.020 0.000 0.297 411 F C 1.068 176.999 175.800 0.217 0.000 1.089 411 F CA -1.118 56.956 58.000 0.123 0.000 1.377 411 F CB -0.663 38.430 39.000 0.155 0.000 1.051 411 F HN 0.147 nan 8.300 nan 0.000 0.511 412 c N -0.987 117.882 118.600 0.448 0.000 2.797 412 c HA 0.613 5.195 4.570 0.020 0.000 0.306 412 c C -0.711 173.671 174.090 0.487 0.000 1.207 412 c CA -1.227 55.370 56.329 0.447 0.000 1.507 412 c CB 0.958 43.786 42.510 0.530 0.000 2.028 412 c HN 0.347 nan 8.230 nan 0.000 0.475 413 Y N 0.562 121.035 120.300 0.288 0.000 2.524 413 Y HA 0.796 5.358 4.550 0.020 0.000 0.344 413 Y C -2.919 173.137 175.900 0.261 0.000 1.012 413 Y CA -3.490 54.785 58.100 0.291 0.000 1.068 413 Y CB 0.708 39.280 38.460 0.186 0.000 1.249 413 Y HN 0.453 nan 8.280 nan 0.000 0.468 414 P HA 0.087 nan 4.420 nan 0.000 0.276 414 P C -0.028 177.509 177.300 0.395 0.000 1.264 414 P CA 0.009 63.199 63.100 0.149 0.000 0.769 414 P CB 1.447 33.075 31.700 -0.121 0.000 0.840 415 S N 2.600 118.410 115.700 0.184 0.000 2.506 415 S HA 0.307 4.789 4.470 0.020 0.000 0.219 415 S C 0.747 175.476 174.600 0.215 0.000 1.031 415 S CA -0.029 58.305 58.200 0.222 0.000 0.911 415 S CB 0.114 63.220 63.200 -0.157 0.000 0.812 415 S HN 0.339 nan 8.310 nan 0.000 0.497 416 M N 0.681 120.337 119.600 0.093 0.000 2.605 416 M HA 0.540 5.031 4.480 0.020 0.000 0.281 416 M C -2.169 174.050 176.300 -0.135 0.000 1.166 416 M CA -0.675 54.501 55.300 -0.206 0.000 0.875 416 M CB 2.282 34.770 32.600 -0.186 0.000 1.732 416 M HN 0.354 nan 8.290 nan 0.000 0.504 417 I N 1.726 122.079 120.570 -0.363 0.000 2.686 417 I HA 0.579 4.761 4.170 0.020 0.000 0.295 417 I C -1.506 174.517 176.117 -0.156 0.000 1.114 417 I CA -0.227 60.965 61.300 -0.181 0.000 1.038 417 I CB 2.179 40.008 38.000 -0.286 0.000 1.238 417 I HN 0.754 nan 8.210 nan 0.000 0.420 418 Q N 6.070 125.810 119.800 -0.100 0.000 2.320 418 Q HA 0.425 4.776 4.340 0.020 0.000 0.268 418 Q C -1.763 174.033 176.000 -0.341 0.000 1.023 418 Q CA -0.445 55.171 55.803 -0.312 0.000 0.744 418 Q CB 1.456 29.985 28.738 -0.350 0.000 1.246 418 Q HN 0.489 nan 8.270 nan 0.000 0.462 419 K N 3.774 123.981 120.400 -0.323 0.000 2.357 419 K HA 0.164 4.496 4.320 0.020 0.000 0.251 419 K C -0.155 176.361 176.600 -0.139 0.000 1.069 419 K CA -0.198 56.005 56.287 -0.140 0.000 0.994 419 K CB 0.395 32.864 32.500 -0.051 0.000 1.411 419 K HN 0.724 nan 8.250 nan 0.000 0.450 420 W N 0.811 122.139 121.300 0.046 0.000 2.364 420 W HA -0.200 4.472 4.660 0.020 0.000 0.281 420 W C 2.018 178.548 176.519 0.019 0.000 1.219 420 W CA 0.711 58.077 57.345 0.035 0.000 1.220 420 W CB 0.162 29.652 29.460 0.050 0.000 1.127 420 W HN 0.464 nan 8.180 nan 0.000 0.556 421 S N 0.405 116.246 115.700 0.235 0.000 2.400 421 S HA -0.139 4.343 4.470 0.020 0.000 0.232 421 S C 1.399 176.038 174.600 0.064 0.000 1.025 421 S CA 1.011 59.289 58.200 0.130 0.000 0.993 421 S CB -0.385 62.880 63.200 0.108 0.000 0.808 421 S HN 0.203 nan 8.310 nan 0.000 0.478 422 L N 1.278 122.521 121.223 0.033 0.000 2.685 422 L HA 0.271 4.623 4.340 0.020 0.000 0.233 422 L C 0.473 177.320 176.870 -0.038 0.000 1.173 422 L CA -0.168 54.662 54.840 -0.016 0.000 0.961 422 L CB -0.333 41.703 42.059 -0.038 0.000 1.217 422 L HN 0.144 nan 8.230 nan 0.000 0.478 423 D N 2.376 122.789 120.400 0.022 0.000 2.371 423 D HA -0.022 4.629 4.640 0.020 0.000 0.256 423 D C 0.974 177.260 176.300 -0.024 0.000 1.193 423 D CA -0.091 53.932 54.000 0.039 0.000 0.881 423 D CB 1.345 42.308 40.800 0.272 0.000 1.143 423 D HN 0.372 nan 8.370 nan 0.000 0.473 424 K N 2.939 123.239 120.400 -0.167 0.000 2.365 424 K HA -0.147 4.185 4.320 0.020 0.000 0.199 424 K C 0.966 177.359 176.600 -0.346 0.000 1.045 424 K CA 1.006 57.119 56.287 -0.291 0.000 0.962 424 K CB -0.081 32.186 32.500 -0.389 0.000 0.759 424 K HN 0.402 nan 8.250 nan 0.000 0.469 425 Y N 1.046 121.364 120.300 0.030 0.000 2.301 425 Y HA 0.215 4.776 4.550 0.020 0.000 0.295 425 Y C 2.751 178.662 175.900 0.019 0.000 1.119 425 Y CA 0.589 58.708 58.100 0.031 0.000 1.162 425 Y CB -0.384 38.105 38.460 0.048 0.000 1.046 425 Y HN 0.136 nan 8.280 nan 0.000 0.538 426 A N -0.044 122.883 122.820 0.178 0.000 1.897 426 A HA -0.089 4.243 4.320 0.020 0.000 0.215 426 A C 1.649 179.186 177.584 -0.078 0.000 1.181 426 A CA 1.759 53.841 52.037 0.075 0.000 0.620 426 A CB -0.602 18.486 19.000 0.147 0.000 0.821 426 A HN 0.518 nan 8.150 nan 0.000 0.443 427 M N -3.406 116.157 119.600 -0.060 0.000 2.871 427 M HA -0.214 4.278 4.480 0.020 0.000 0.174 427 M C 0.487 176.657 176.300 -0.217 0.000 0.655 427 M CA 0.946 56.168 55.300 -0.129 0.000 0.654 427 M CB -2.061 30.452 32.600 -0.146 0.000 2.369 427 M HN 0.833 nan 8.290 nan 0.000 0.306 428 G N -1.773 106.876 108.800 -0.253 0.000 2.616 428 G HA2 0.719 4.691 3.960 0.020 0.000 0.294 428 G HA3 0.719 4.691 3.960 0.020 0.000 0.294 428 G C -0.175 174.698 174.900 -0.045 0.000 1.489 428 G CA -0.160 44.782 45.100 -0.264 0.000 0.836 428 G HN 0.256 nan 8.290 nan 0.000 0.527 429 A N 0.603 123.508 122.820 0.141 0.000 1.849 429 A HA 0.581 4.913 4.320 0.020 0.000 0.214 429 A C 0.865 178.512 177.584 0.105 0.000 1.269 429 A CA 0.904 53.038 52.037 0.161 0.000 0.605 429 A CB -0.148 18.993 19.000 0.236 0.000 0.937 429 A HN 0.644 nan 8.150 nan 0.000 0.461 430 I N 0.923 121.591 120.570 0.165 0.000 2.436 430 I HA 0.242 4.424 4.170 0.020 0.000 0.289 430 I C -0.726 175.389 176.117 -0.003 0.000 1.010 430 I CA -0.279 61.056 61.300 0.058 0.000 1.098 430 I CB 1.343 39.334 38.000 -0.014 0.000 1.266 430 I HN 0.051 nan 8.210 nan 0.000 0.434 431 T N 4.824 119.261 114.554 -0.195 0.000 2.867 431 T HA 0.193 4.555 4.350 0.020 0.000 0.297 431 T C 0.298 174.744 174.700 -0.423 0.000 0.989 431 T CA 0.408 62.112 62.100 -0.660 0.000 1.159 431 T CB 0.108 68.564 68.868 -0.687 0.000 0.928 431 T HN 0.603 nan 8.240 nan 0.000 0.538 432 T N 4.539 118.926 114.554 -0.280 0.000 3.187 432 T HA 0.296 4.658 4.350 0.020 0.000 0.328 432 T C -0.590 174.258 174.700 0.246 0.000 0.951 432 T CA -0.643 61.462 62.100 0.007 0.000 1.049 432 T CB 0.050 68.979 68.868 0.101 0.000 1.015 432 T HN 0.290 nan 8.240 nan 0.000 0.461 433 F N 3.955 123.831 119.950 -0.124 0.000 2.543 433 F HA 0.261 4.801 4.527 0.021 0.000 0.375 433 F C 1.858 177.654 175.800 -0.006 0.000 1.075 433 F CA -0.995 56.911 58.000 -0.157 0.000 1.225 433 F CB 0.026 38.688 39.000 -0.564 0.000 1.099 433 F HN 0.487 nan 8.300 nan 0.000 0.561 434 T N 2.223 116.874 114.554 0.162 0.000 2.732 434 T HA 0.350 4.712 4.350 0.020 0.000 0.287 434 T C -2.607 172.184 174.700 0.152 0.000 0.993 434 T CA -1.908 60.261 62.100 0.115 0.000 0.966 434 T CB 0.503 69.398 68.868 0.045 0.000 1.047 434 T HN 0.172 nan 8.240 nan 0.000 0.527 435 P HA 0.171 nan 4.420 nan 0.000 0.268 435 P C -0.303 177.085 177.300 0.146 0.000 1.205 435 P CA 0.122 63.295 63.100 0.123 0.000 0.771 435 P CB -0.177 31.576 31.700 0.089 0.000 0.858 436 Y N -0.804 119.539 120.300 0.071 0.000 4.545 436 Y HA -0.324 4.239 4.550 0.021 0.000 0.306 436 Y C 2.003 177.804 175.900 -0.166 0.000 1.060 436 Y CA 1.564 59.643 58.100 -0.035 0.000 1.834 436 Y CB -2.301 36.098 38.460 -0.101 0.000 1.008 436 Y HN 0.419 nan 8.280 nan 0.000 0.436 437 Q N -0.566 119.176 119.800 -0.098 0.000 2.170 437 Q HA -0.158 4.194 4.340 0.020 0.000 0.203 437 Q C 1.646 177.453 176.000 -0.322 0.000 0.976 437 Q CA 1.839 57.373 55.803 -0.449 0.000 0.858 437 Q CB -0.332 28.070 28.738 -0.559 0.000 0.907 437 Q HN 0.570 nan 8.270 nan 0.000 0.433 438 F N 1.652 121.697 119.950 0.159 0.000 2.095 438 F HA -0.245 4.295 4.527 0.022 0.000 0.298 438 F C 2.697 178.591 175.800 0.155 0.000 1.104 438 F CA 1.868 60.078 58.000 0.349 0.000 1.232 438 F CB -0.421 38.779 39.000 0.334 0.000 0.987 438 F HN 0.190 nan 8.300 nan 0.000 0.475 439 Q N 0.028 119.982 119.800 0.257 0.000 2.269 439 Q HA -0.110 4.242 4.340 0.020 0.000 0.201 439 Q C 2.217 178.244 176.000 0.046 0.000 0.946 439 Q CA 0.976 56.871 55.803 0.153 0.000 0.877 439 Q CB -0.452 28.365 28.738 0.130 0.000 0.963 439 Q HN 0.405 nan 8.270 nan 0.000 0.472 440 R N -0.947 119.481 120.500 -0.119 0.000 2.127 440 R HA 0.030 4.382 4.340 0.020 0.000 0.217 440 R C 0.868 177.107 176.300 -0.100 0.000 1.074 440 R CA 0.832 56.771 56.100 -0.269 0.000 0.991 440 R CB 0.269 30.175 30.300 -0.657 0.000 0.895 440 R HN 0.212 nan 8.270 nan 0.000 0.450 441 F N -1.054 118.858 119.950 -0.064 0.000 2.557 441 F HA 0.306 4.845 4.527 0.019 0.000 0.278 441 F C 2.231 178.037 175.800 0.011 0.000 1.051 441 F CA -0.180 57.751 58.000 -0.115 0.000 1.357 441 F CB -0.875 37.927 39.000 -0.331 0.000 1.104 441 F HN -0.145 nan 8.300 nan 0.000 0.654 442 S N 0.634 116.526 115.700 0.321 0.000 2.422 442 S HA -0.308 4.174 4.470 0.020 0.000 0.248 442 S C 1.961 176.692 174.600 0.219 0.000 1.069 442 S CA 2.305 60.716 58.200 0.352 0.000 1.214 442 S CB -0.475 62.971 63.200 0.410 0.000 1.122 442 S HN 0.440 nan 8.310 nan 0.000 0.432 443 E N 0.402 120.706 120.200 0.172 0.000 2.204 443 E HA -0.067 4.295 4.350 0.020 0.000 0.195 443 E C 2.109 178.755 176.600 0.077 0.000 0.990 443 E CA 0.881 57.350 56.400 0.115 0.000 0.821 443 E CB -0.187 29.572 29.700 0.099 0.000 0.750 443 E HN 0.549 nan 8.360 nan 0.000 0.477 444 A N 0.471 123.340 122.820 0.082 0.000 2.167 444 A HA 0.010 4.342 4.320 0.020 0.000 0.214 444 A C 1.965 179.521 177.584 -0.047 0.000 1.151 444 A CA 0.510 52.559 52.037 0.020 0.000 0.735 444 A CB -0.078 18.953 19.000 0.052 0.000 0.802 444 A HN 0.110 nan 8.150 nan 0.000 0.467 445 L N -0.967 120.266 121.223 0.016 0.000 2.357 445 L HA -0.022 4.329 4.340 0.020 0.000 0.211 445 L C 2.789 179.639 176.870 -0.033 0.000 1.075 445 L CA 1.352 56.188 54.840 -0.006 0.000 0.830 445 L CB -0.220 41.930 42.059 0.151 0.000 0.996 445 L HN 0.533 nan 8.230 nan 0.000 0.467 446 T N -1.814 112.758 114.554 0.030 0.000 2.942 446 T HA 0.130 4.492 4.350 0.020 0.000 0.265 446 T C 1.077 175.815 174.700 0.062 0.000 1.062 446 T CA 0.367 62.495 62.100 0.047 0.000 1.139 446 T CB -0.323 68.588 68.868 0.073 0.000 0.883 446 T HN 0.170 nan 8.240 nan 0.000 0.468 447 A N 4.119 126.953 122.820 0.022 0.000 2.540 447 A HA 0.478 4.810 4.320 0.020 0.000 0.239 447 A C -1.907 175.681 177.584 0.007 0.000 1.061 447 A CA -1.149 50.893 52.037 0.008 0.000 0.758 447 A CB -0.199 18.792 19.000 -0.016 0.000 0.991 447 A HN 0.368 nan 8.150 nan 0.000 0.502 448 P HA 0.437 nan 4.420 nan 0.000 0.277 448 P C -0.868 176.340 177.300 -0.153 0.000 1.271 448 P CA -0.324 62.625 63.100 -0.251 0.000 0.795 448 P CB 0.594 31.683 31.700 -1.019 0.000 1.101 449 Q N -1.138 118.578 119.800 -0.140 0.000 2.567 449 Q HA 0.481 4.832 4.340 0.020 0.000 0.233 449 Q C 0.326 176.310 176.000 -0.027 0.000 0.833 449 Q CA -0.210 55.564 55.803 -0.049 0.000 0.844 449 Q CB 0.266 29.023 28.738 0.032 0.000 1.423 449 Q HN 0.519 nan 8.270 nan 0.000 0.442 450 G N 2.401 111.188 108.800 -0.021 0.000 2.603 450 G HA2 -0.025 3.947 3.960 0.020 0.000 0.214 450 G HA3 -0.025 3.947 3.960 0.020 0.000 0.214 450 G C 0.850 175.753 174.900 0.006 0.000 1.140 450 G CA -0.067 44.999 45.100 -0.057 0.000 0.800 450 G HN 0.507 nan 8.290 nan 0.000 0.533 451 R N -0.479 120.082 120.500 0.103 0.000 2.317 451 R HA 0.329 4.681 4.340 0.020 0.000 0.208 451 R C -0.108 176.384 176.300 0.319 0.000 0.914 451 R CA -0.074 56.202 56.100 0.294 0.000 1.060 451 R CB 0.277 30.642 30.300 0.108 0.000 1.015 451 R HN 0.280 nan 8.270 nan 0.000 0.498 452 I N 1.438 122.066 120.570 0.095 0.000 2.330 452 I HA 0.234 4.416 4.170 0.020 0.000 0.286 452 I C -0.483 175.556 176.117 -0.131 0.000 1.025 452 I CA -0.496 60.832 61.300 0.047 0.000 1.197 452 I CB 0.781 38.813 38.000 0.055 0.000 1.358 452 I HN -0.160 nan 8.210 nan 0.000 0.467 453 F N 5.262 125.116 119.950 -0.159 0.000 2.408 453 F HA 0.591 5.130 4.527 0.019 0.000 0.325 453 F C -0.213 175.348 175.800 -0.398 0.000 1.082 453 F CA -0.500 57.436 58.000 -0.107 0.000 1.032 453 F CB 1.249 40.224 39.000 -0.041 0.000 1.259 453 F HN 0.144 nan 8.300 nan 0.000 0.503 454 F N 0.735 120.804 119.950 0.198 0.000 2.556 454 F HA 0.733 5.271 4.527 0.019 0.000 0.314 454 F C -0.076 175.741 175.800 0.029 0.000 1.106 454 F CA -0.815 57.250 58.000 0.108 0.000 0.911 454 F CB 1.684 40.727 39.000 0.072 0.000 1.190 454 F HN 0.514 nan 8.300 nan 0.000 0.448 455 A N 1.262 124.173 122.820 0.152 0.000 2.569 455 A HA 1.023 5.355 4.320 0.020 0.000 0.290 455 A C -0.384 177.170 177.584 -0.049 0.000 1.136 455 A CA -0.367 51.675 52.037 0.009 0.000 0.710 455 A CB 1.815 20.816 19.000 0.002 0.000 1.303 455 A HN 1.656 nan 8.150 nan 0.000 0.413 456 G N -0.993 107.743 108.800 -0.107 0.000 2.347 456 G HA2 0.327 4.299 3.960 0.020 0.000 0.321 456 G HA3 0.327 4.299 3.960 0.020 0.000 0.321 456 G C 0.256 175.114 174.900 -0.070 0.000 1.412 456 G CA 0.323 45.404 45.100 -0.032 0.000 0.990 456 G HN 1.042 nan 8.290 nan 0.000 0.637 457 E N -0.797 119.450 120.200 0.078 0.000 2.049 457 E HA -0.275 4.086 4.350 0.020 0.000 0.198 457 E C 2.171 178.852 176.600 0.136 0.000 1.007 457 E CA 2.572 59.037 56.400 0.108 0.000 0.809 457 E CB -0.346 29.430 29.700 0.126 0.000 0.749 457 E HN 0.808 nan 8.360 nan 0.000 0.450 458 Y N 0.651 120.995 120.300 0.072 0.000 2.365 458 Y HA -0.155 4.406 4.550 0.020 0.000 0.287 458 Y C 2.254 178.272 175.900 0.196 0.000 1.162 458 Y CA 1.594 59.715 58.100 0.035 0.000 1.260 458 Y CB -1.233 37.267 38.460 0.067 0.000 0.976 458 Y HN 0.097 nan 8.280 nan 0.000 0.548 459 T N -1.810 112.469 114.554 -0.459 0.000 3.065 459 T HA 0.466 4.828 4.350 0.020 0.000 0.252 459 T C 1.040 175.716 174.700 -0.040 0.000 1.099 459 T CA 0.065 62.014 62.100 -0.251 0.000 1.063 459 T CB -0.661 67.985 68.868 -0.370 0.000 0.948 459 T HN 0.537 nan 8.240 nan 0.000 0.506 460 A N 1.320 124.138 122.820 -0.004 0.000 2.386 460 A HA 0.335 4.667 4.320 0.020 0.000 0.246 460 A C 1.533 179.099 177.584 -0.029 0.000 1.089 460 A CA -0.302 51.731 52.037 -0.007 0.000 0.790 460 A CB 0.171 19.187 19.000 0.026 0.000 1.042 460 A HN 0.311 nan 8.150 nan 0.000 0.497 461 E N -0.316 119.859 120.200 -0.042 0.000 2.107 461 E HA 0.062 4.424 4.350 0.020 0.000 0.191 461 E C 0.593 177.122 176.600 -0.119 0.000 0.982 461 E CA 1.202 57.579 56.400 -0.037 0.000 0.809 461 E CB 0.082 29.783 29.700 0.002 0.000 0.756 461 E HN 0.717 nan 8.360 nan 0.000 0.459 462 A N 0.064 122.811 122.820 -0.121 0.000 2.401 462 A HA 0.583 4.914 4.320 0.020 0.000 0.310 462 A C -1.356 176.167 177.584 -0.102 0.000 1.075 462 A CA -0.583 51.374 52.037 -0.133 0.000 0.746 462 A CB 0.649 19.689 19.000 0.067 0.000 1.277 462 A HN 0.242 nan 8.150 nan 0.000 0.425 463 H N -0.321 118.794 119.070 0.074 0.000 2.463 463 H HA 0.533 5.101 4.556 0.021 0.000 0.332 463 H C 1.025 176.294 175.328 -0.098 0.000 1.127 463 H CA 0.214 56.239 56.048 -0.039 0.000 1.238 463 H CB 1.553 31.215 29.762 -0.166 0.000 1.478 463 H HN 1.382 nan 8.280 nan 0.000 0.499 464 G N 1.285 110.036 108.800 -0.082 0.000 2.132 464 G HA2 -0.235 3.737 3.960 0.020 0.000 0.234 464 G HA3 -0.235 3.737 3.960 0.020 0.000 0.234 464 G C -0.836 173.561 174.900 -0.838 0.000 0.989 464 G CA -0.277 44.562 45.100 -0.436 0.000 0.676 464 G HN 0.591 nan 8.290 nan 0.000 0.522 465 W N -1.071 120.272 121.300 0.072 0.000 2.883 465 W HA 0.706 5.381 4.660 0.025 0.000 0.335 465 W C 1.264 177.803 176.519 0.033 0.000 1.083 465 W CA -1.216 56.181 57.345 0.087 0.000 1.233 465 W CB 0.784 30.352 29.460 0.179 0.000 1.412 465 W HN -0.071 nan 8.180 nan 0.000 0.490 466 I N 0.856 121.605 120.570 0.298 0.000 2.163 466 I HA -0.314 3.868 4.170 0.020 0.000 0.243 466 I C 2.076 178.266 176.117 0.123 0.000 1.085 466 I CA 1.862 63.255 61.300 0.155 0.000 1.347 466 I CB -0.316 37.766 38.000 0.137 0.000 1.044 466 I HN 0.584 nan 8.210 nan 0.000 0.408 467 D N 0.489 120.974 120.400 0.142 0.000 2.160 467 D HA -0.277 4.375 4.640 0.020 0.000 0.189 467 D C 2.289 178.560 176.300 -0.049 0.000 1.003 467 D CA 2.189 56.178 54.000 -0.018 0.000 0.846 467 D CB -0.066 40.514 40.800 -0.367 0.000 0.949 467 D HN 0.121 nan 8.370 nan 0.000 0.446 468 S N -1.884 113.795 115.700 -0.035 0.000 2.402 468 S HA -0.114 4.368 4.470 0.020 0.000 0.229 468 S C 1.943 176.531 174.600 -0.021 0.000 1.021 468 S CA 1.679 59.866 58.200 -0.022 0.000 0.974 468 S CB -0.500 62.723 63.200 0.037 0.000 0.800 468 S HN 0.353 nan 8.310 nan 0.000 0.484 469 T N 2.812 117.377 114.554 0.018 0.000 2.674 469 T HA -0.031 4.331 4.350 0.020 0.000 0.265 469 T C 1.700 176.373 174.700 -0.045 0.000 1.039 469 T CA 1.561 63.659 62.100 -0.003 0.000 1.150 469 T CB -0.421 68.459 68.868 0.020 0.000 0.864 469 T HN 0.375 nan 8.240 nan 0.000 0.427 470 I N 0.991 121.534 120.570 -0.045 0.000 2.113 470 I HA -0.259 3.923 4.170 0.020 0.000 0.242 470 I C 2.801 178.854 176.117 -0.107 0.000 1.064 470 I CA 1.504 62.760 61.300 -0.075 0.000 1.320 470 I CB -0.479 37.493 38.000 -0.046 0.000 1.028 470 I HN 0.197 nan 8.210 nan 0.000 0.406 471 K N 1.188 121.502 120.400 -0.144 0.000 2.057 471 K HA -0.206 4.126 4.320 0.020 0.000 0.207 471 K C 2.317 178.676 176.600 -0.401 0.000 1.049 471 K CA 2.115 58.220 56.287 -0.304 0.000 0.931 471 K CB -0.165 32.158 32.500 -0.294 0.000 0.714 471 K HN 0.446 nan 8.250 nan 0.000 0.440 472 S N -0.424 115.133 115.700 -0.238 0.000 2.370 472 S HA -0.108 4.374 4.470 0.020 0.000 0.226 472 S C 2.217 176.725 174.600 -0.153 0.000 1.033 472 S CA 1.415 59.500 58.200 -0.192 0.000 1.011 472 S CB -0.891 62.239 63.200 -0.116 0.000 0.852 472 S HN 0.412 nan 8.310 nan 0.000 0.457 473 G N 1.907 110.637 108.800 -0.117 0.000 2.418 473 G HA2 -0.032 3.940 3.960 0.020 0.000 0.217 473 G HA3 -0.032 3.940 3.960 0.020 0.000 0.217 473 G C 1.501 176.359 174.900 -0.070 0.000 1.158 473 G CA 0.905 45.962 45.100 -0.072 0.000 0.771 473 G HN 0.511 nan 8.290 nan 0.000 0.545 474 L N 0.464 121.627 121.223 -0.100 0.000 2.079 474 L HA -0.113 4.239 4.340 0.020 0.000 0.210 474 L C 3.180 180.061 176.870 0.018 0.000 1.081 474 L CA 1.577 56.413 54.840 -0.006 0.000 0.752 474 L CB -0.796 41.304 42.059 0.069 0.000 0.896 474 L HN 0.183 nan 8.230 nan 0.000 0.433 475 T N -0.199 114.182 114.554 -0.290 0.000 2.746 475 T HA -0.164 4.198 4.350 0.020 0.000 0.267 475 T C 2.006 176.736 174.700 0.051 0.000 1.039 475 T CA 1.340 63.362 62.100 -0.131 0.000 1.142 475 T CB -0.194 68.490 68.868 -0.306 0.000 0.866 475 T HN 0.460 nan 8.240 nan 0.000 0.444 476 A N 1.560 124.380 122.820 -0.000 0.000 1.858 476 A HA 0.170 4.502 4.320 0.020 0.000 0.216 476 A C 2.685 180.181 177.584 -0.146 0.000 1.190 476 A CA 1.865 53.909 52.037 0.012 0.000 0.617 476 A CB -1.272 17.752 19.000 0.039 0.000 0.827 476 A HN 0.493 nan 8.150 nan 0.000 0.443 477 A N -0.542 122.219 122.820 -0.100 0.000 1.917 477 A HA -0.239 4.093 4.320 0.020 0.000 0.219 477 A C 2.308 179.815 177.584 -0.128 0.000 1.182 477 A CA 1.893 53.855 52.037 -0.125 0.000 0.633 477 A CB -0.574 18.412 19.000 -0.023 0.000 0.819 477 A HN 0.455 nan 8.150 nan 0.000 0.448 478 R N -0.346 120.151 120.500 -0.004 0.000 2.081 478 R HA -0.148 4.204 4.340 0.020 0.000 0.235 478 R C 1.202 177.459 176.300 -0.072 0.000 1.131 478 R CA 1.923 58.037 56.100 0.023 0.000 0.960 478 R CB -0.482 29.931 30.300 0.188 0.000 0.856 478 R HN 0.506 nan 8.270 nan 0.000 0.436 479 D N -0.200 120.137 120.400 -0.105 0.000 2.149 479 D HA -0.083 4.569 4.640 0.020 0.000 0.201 479 D C 1.978 178.012 176.300 -0.442 0.000 0.972 479 D CA 0.655 54.580 54.000 -0.126 0.000 0.835 479 D CB -0.088 40.775 40.800 0.104 0.000 0.966 479 D HN 0.022 nan 8.370 nan 0.000 0.476 480 V N 1.291 120.703 119.914 -0.837 0.000 2.295 480 V HA -0.251 3.881 4.120 0.020 0.000 0.246 480 V C 2.242 177.912 176.094 -0.707 0.000 1.049 480 V CA 1.623 63.238 62.300 -1.142 0.000 1.024 480 V CB -0.526 30.654 31.823 -1.071 0.000 0.648 480 V HN 0.141 nan 8.190 nan 0.000 0.447 481 N N 0.134 118.589 118.700 -0.408 0.000 2.069 481 N HA -0.177 4.575 4.740 0.020 0.000 0.191 481 N C 1.956 177.410 175.510 -0.093 0.000 1.031 481 N CA 1.664 54.618 53.050 -0.160 0.000 0.852 481 N CB -0.204 38.266 38.487 -0.029 0.000 1.018 481 N HN 0.365 nan 8.380 nan 0.000 0.423 482 R N -0.039 120.396 120.500 -0.108 0.000 2.080 482 R HA -0.027 4.325 4.340 0.020 0.000 0.236 482 R C 2.163 178.438 176.300 -0.043 0.000 1.137 482 R CA 1.528 57.598 56.100 -0.050 0.000 0.943 482 R CB -0.604 29.680 30.300 -0.027 0.000 0.846 482 R HN 0.255 nan 8.270 nan 0.000 0.431 483 A N 0.515 123.269 122.820 -0.110 0.000 2.093 483 A HA -0.201 4.131 4.320 0.020 0.000 0.222 483 A C 1.940 179.564 177.584 0.066 0.000 1.162 483 A CA 2.077 54.090 52.037 -0.039 0.000 0.655 483 A CB -0.455 18.445 19.000 -0.166 0.000 0.805 483 A HN 0.495 nan 8.150 nan 0.000 0.461 484 S N -2.222 113.490 115.700 0.021 0.000 2.539 484 S HA 0.155 4.637 4.470 0.020 0.000 0.221 484 S C 1.455 176.129 174.600 0.124 0.000 0.987 484 S CA 0.355 58.643 58.200 0.147 0.000 0.929 484 S CB 0.243 63.553 63.200 0.182 0.000 0.832 484 S HN 0.452 nan 8.310 nan 0.000 0.492 485 E N 1.938 122.184 120.200 0.077 0.000 2.033 485 E HA -0.043 4.319 4.350 0.020 0.000 0.189 485 E C 1.301 177.937 176.600 0.059 0.000 0.979 485 E CA 0.480 56.915 56.400 0.058 0.000 0.802 485 E CB -0.313 29.408 29.700 0.035 0.000 0.763 485 E HN 0.675 nan 8.360 nan 0.000 0.449 486 Q N 0.000 119.838 119.800 0.063 0.000 2.315 486 Q HA 0.000 4.352 4.340 0.020 0.000 0.214 486 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 486 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 486 Q HN 0.000 nan 8.270 nan 0.000 0.481