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_D 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 0.000 176.383 176.300 0.138 0.000 2.045 3 D CA 0.000 54.101 54.000 0.168 0.000 0.868 3 D CB 0.000 40.848 40.800 0.080 0.000 0.688 4 R N 0.571 121.106 120.500 0.059 0.000 1.238 4 R HA -0.217 4.123 4.340 -0.000 0.000 0.414 4 R C -1.020 174.991 176.300 -0.482 0.000 1.344 4 R CA 0.208 56.221 56.100 -0.145 0.000 1.242 4 R CB -0.381 29.863 30.300 -0.095 0.000 3.546 4 R HN 0.646 nan 8.270 nan 0.000 0.491 5 N N 6.191 124.424 118.700 -0.778 0.000 2.442 5 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 5 N C -1.548 173.698 175.510 -0.441 0.000 1.138 5 N CA -1.857 50.533 53.050 -1.100 0.000 0.956 5 N CB 1.027 39.052 38.487 -0.769 0.000 1.067 5 N HN 0.242 nan 8.380 nan 0.000 0.474 6 P HA -0.210 nan 4.420 nan 0.000 0.220 6 P C 0.855 178.089 177.300 -0.110 0.000 1.155 6 P CA 1.535 64.562 63.100 -0.122 0.000 0.880 6 P CB 0.272 31.953 31.700 -0.032 0.000 0.790 7 L N -0.965 120.203 121.223 -0.092 0.000 2.628 7 L HA 0.074 4.413 4.340 -0.000 0.000 0.229 7 L C 2.460 179.190 176.870 -0.233 0.000 1.137 7 L CA -0.019 54.744 54.840 -0.130 0.000 0.909 7 L CB -0.759 41.268 42.059 -0.053 0.000 1.137 7 L HN 0.024 nan 8.230 nan 0.000 0.470 8 E N 1.000 121.111 120.200 -0.148 0.000 2.086 8 E HA -0.364 3.986 4.350 -0.000 0.000 0.205 8 E C 1.730 178.210 176.600 -0.199 0.000 1.027 8 E CA 2.041 58.377 56.400 -0.106 0.000 0.830 8 E CB -0.362 29.258 29.700 -0.134 0.000 0.751 8 E HN 0.486 nan 8.360 nan 0.000 0.456 9 E N -0.081 119.998 120.200 -0.200 0.000 2.245 9 E HA -0.324 4.026 4.350 -0.000 0.000 0.217 9 E C 1.678 178.107 176.600 -0.285 0.000 1.069 9 E CA 2.109 58.391 56.400 -0.197 0.000 0.877 9 E CB -0.359 29.242 29.700 -0.166 0.000 0.757 9 E HN 0.554 nan 8.360 nan 0.000 0.464 10 c N -0.628 117.659 118.600 -0.522 0.000 2.481 10 c HA -0.002 4.568 4.570 -0.000 0.000 0.275 10 c C 1.504 175.137 174.090 -0.761 0.000 1.419 10 c CA -0.028 55.876 56.329 -0.709 0.000 1.773 10 c CB -0.886 41.102 42.510 -0.871 0.000 1.862 10 c HN 0.393 nan 8.230 nan 0.000 0.530 11 F N -0.389 119.499 119.950 -0.103 0.000 2.682 11 F HA 0.316 4.843 4.527 -0.000 0.000 0.308 11 F C 0.986 176.722 175.800 -0.107 0.000 1.093 11 F CA -0.600 57.332 58.000 -0.113 0.000 1.244 11 F CB -0.535 38.386 39.000 -0.132 0.000 1.052 11 F HN -0.179 nan 8.300 nan 0.000 0.573 12 R N 2.792 123.282 120.500 -0.018 0.000 2.488 12 R HA -0.021 4.319 4.340 -0.000 0.000 0.317 12 R C 0.030 176.332 176.300 0.003 0.000 0.941 12 R CA 0.382 56.461 56.100 -0.036 0.000 1.076 12 R CB -0.183 30.082 30.300 -0.059 0.000 0.917 12 R HN 0.254 nan 8.270 nan 0.000 0.407 13 E N 2.769 122.985 120.200 0.027 0.000 2.217 13 E HA -0.043 4.306 4.350 -0.000 0.000 0.279 13 E C 0.852 177.528 176.600 0.125 0.000 1.068 13 E CA 0.244 56.707 56.400 0.104 0.000 0.882 13 E CB 1.176 30.998 29.700 0.203 0.000 1.039 13 E HN 0.734 nan 8.360 nan 0.000 0.418 14 T N 0.667 115.278 114.554 0.095 0.000 2.929 14 T HA -0.142 4.208 4.350 -0.000 0.000 0.271 14 T C 0.904 175.669 174.700 0.109 0.000 1.085 14 T CA 1.543 63.691 62.100 0.079 0.000 1.125 14 T CB 0.009 68.909 68.868 0.053 0.000 0.874 14 T HN 0.443 nan 8.240 nan 0.000 0.494 15 D N -1.367 119.136 120.400 0.173 0.000 2.398 15 D HA 0.053 4.692 4.640 -0.000 0.000 0.210 15 D C 1.452 177.920 176.300 0.280 0.000 1.094 15 D CA -0.458 53.664 54.000 0.204 0.000 0.839 15 D CB -0.995 39.997 40.800 0.320 0.000 0.963 15 D HN 0.448 nan 8.370 nan 0.000 0.506 16 Y N 1.870 122.260 120.300 0.151 0.000 2.114 16 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 16 Y C 2.048 178.016 175.900 0.112 0.000 1.165 16 Y CA 1.997 60.183 58.100 0.144 0.000 1.148 16 Y CB 0.189 38.682 38.460 0.056 0.000 0.972 16 Y HN -0.136 nan 8.280 nan 0.000 0.504 17 E N 0.366 120.683 120.200 0.195 0.000 2.077 17 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 17 E C 2.049 178.618 176.600 -0.052 0.000 0.989 17 E CA 1.587 58.034 56.400 0.079 0.000 0.800 17 E CB -0.300 29.436 29.700 0.061 0.000 0.746 17 E HN 0.664 nan 8.360 nan 0.000 0.452 18 E N -0.281 119.845 120.200 -0.124 0.000 2.070 18 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 18 E C 1.891 178.258 176.600 -0.388 0.000 1.004 18 E CA 1.337 57.550 56.400 -0.313 0.000 0.805 18 E CB -0.253 29.143 29.700 -0.506 0.000 0.744 18 E HN 0.213 nan 8.360 nan 0.000 0.451 19 F N 0.368 120.239 119.950 -0.132 0.000 2.367 19 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 19 F C 2.084 177.759 175.800 -0.209 0.000 1.094 19 F CA 0.423 58.324 58.000 -0.165 0.000 1.409 19 F CB -0.181 38.700 39.000 -0.199 0.000 1.064 19 F HN 0.028 nan 8.300 nan 0.000 0.528 20 L N -0.044 121.104 121.223 -0.126 0.000 2.046 20 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 20 L C 2.531 179.340 176.870 -0.101 0.000 1.077 20 L CA 1.551 56.314 54.840 -0.129 0.000 0.747 20 L CB -0.287 41.733 42.059 -0.065 0.000 0.896 20 L HN 0.088 nan 8.230 nan 0.000 0.432 21 E N 0.253 120.396 120.200 -0.095 0.000 2.058 21 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 21 E C 2.174 178.724 176.600 -0.083 0.000 0.997 21 E CA 1.586 57.931 56.400 -0.093 0.000 0.801 21 E CB -0.281 29.357 29.700 -0.102 0.000 0.746 21 E HN 0.567 nan 8.360 nan 0.000 0.450 22 I N 0.914 121.444 120.570 -0.068 0.000 2.208 22 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 22 I C 2.521 178.648 176.117 0.017 0.000 1.097 22 I CA 1.110 62.409 61.300 -0.002 0.000 1.363 22 I CB -0.452 37.585 38.000 0.061 0.000 1.051 22 I HN 0.008 nan 8.210 nan 0.000 0.413 23 A N 1.183 123.979 122.820 -0.039 0.000 1.908 23 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 23 A C 2.414 179.759 177.584 -0.399 0.000 1.181 23 A CA 1.678 53.546 52.037 -0.281 0.000 0.627 23 A CB -0.531 18.257 19.000 -0.354 0.000 0.818 23 A HN 0.368 nan 8.150 nan 0.000 0.445 24 R N -0.760 119.596 120.500 -0.240 0.000 2.062 24 R HA 0.029 4.368 4.340 -0.000 0.000 0.226 24 R C 0.680 176.908 176.300 -0.121 0.000 1.125 24 R CA 1.363 57.346 56.100 -0.195 0.000 0.966 24 R CB -0.156 30.060 30.300 -0.139 0.000 0.861 24 R HN 0.497 nan 8.270 nan 0.000 0.433 25 N N -0.424 118.228 118.700 -0.079 0.000 2.170 25 N HA 0.141 4.881 4.740 -0.000 0.000 0.222 25 N C 0.305 175.804 175.510 -0.018 0.000 1.218 25 N CA 0.727 53.749 53.050 -0.047 0.000 0.889 25 N CB 1.837 40.294 38.487 -0.051 0.000 1.083 25 N HN 0.282 nan 8.380 nan 0.000 0.520 26 G N 1.271 110.078 108.800 0.011 0.000 2.760 26 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 26 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 26 G C -0.513 174.399 174.900 0.020 0.000 1.359 26 G CA -0.667 44.460 45.100 0.045 0.000 0.861 26 G HN 0.112 nan 8.290 nan 0.000 0.541 27 L N -0.117 121.122 121.223 0.027 0.000 2.479 27 L HA 0.461 4.800 4.340 -0.000 0.000 0.249 27 L C 1.432 178.294 176.870 -0.014 0.000 1.178 27 L CA -0.698 54.146 54.840 0.008 0.000 0.811 27 L CB 0.449 42.526 42.059 0.030 0.000 1.187 27 L HN 0.701 nan 8.230 nan 0.000 0.480 28 K N 1.114 121.501 120.400 -0.021 0.000 2.472 28 K HA -0.033 4.287 4.320 -0.000 0.000 0.280 28 K C -0.306 176.276 176.600 -0.030 0.000 1.028 28 K CA -0.123 56.148 56.287 -0.026 0.000 1.045 28 K CB 0.385 32.871 32.500 -0.023 0.000 0.902 28 K HN 0.255 nan 8.250 nan 0.000 0.478 29 K N 1.984 122.358 120.400 -0.044 0.000 2.527 29 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 29 K C 0.026 176.578 176.600 -0.080 0.000 0.981 29 K CA 0.510 56.755 56.287 -0.070 0.000 1.009 29 K CB 0.689 33.150 32.500 -0.065 0.000 0.895 29 K HN 0.491 nan 8.250 nan 0.000 0.493 30 T N 1.424 115.890 114.554 -0.147 0.000 2.889 30 T HA 0.147 4.497 4.350 -0.000 0.000 0.291 30 T C 0.954 175.593 174.700 -0.101 0.000 0.995 30 T CA -0.478 61.531 62.100 -0.151 0.000 1.092 30 T CB 0.743 69.373 68.868 -0.396 0.000 0.954 30 T HN 0.524 nan 8.240 nan 0.000 0.506 31 S N 3.526 119.200 115.700 -0.044 0.000 2.414 31 S HA 0.048 4.518 4.470 -0.000 0.000 0.227 31 S C 0.796 175.386 174.600 -0.018 0.000 1.022 31 S CA 0.393 58.578 58.200 -0.025 0.000 0.958 31 S CB -0.097 63.102 63.200 -0.003 0.000 0.797 31 S HN 0.772 nan 8.310 nan 0.000 0.493 32 N N 1.260 119.960 118.700 -0.000 0.000 2.648 32 N HA 0.335 5.075 4.740 -0.000 0.000 0.261 32 N C -3.386 172.166 175.510 0.071 0.000 1.138 32 N CA -1.967 51.104 53.050 0.035 0.000 0.804 32 N CB 1.103 39.627 38.487 0.060 0.000 1.237 32 N HN -0.133 nan 8.380 nan 0.000 0.532 33 P HA 0.107 nan 4.420 nan 0.000 0.265 33 P C -0.523 176.919 177.300 0.236 0.000 1.222 33 P CA 0.140 63.281 63.100 0.068 0.000 0.767 33 P CB 0.469 32.170 31.700 0.003 0.000 0.801 34 K N 1.751 122.443 120.400 0.488 0.000 2.132 34 K HA 0.305 4.625 4.320 -0.000 0.000 0.241 34 K C -0.021 176.757 176.600 0.297 0.000 1.000 34 K CA -0.621 55.852 56.287 0.311 0.000 0.911 34 K CB 0.608 33.264 32.500 0.260 0.000 1.093 34 K HN 0.531 nan 8.250 nan 0.000 0.460 35 H N 0.531 119.659 119.070 0.097 0.000 2.519 35 H HA 0.381 4.937 4.556 -0.000 0.000 0.316 35 H C -1.105 174.254 175.328 0.051 0.000 1.065 35 H CA -0.690 55.395 56.048 0.061 0.000 1.264 35 H CB 0.725 30.507 29.762 0.033 0.000 1.413 35 H HN 0.018 nan 8.280 nan 0.000 0.465 36 V N 6.769 126.603 119.914 -0.134 0.000 2.409 36 V HA 0.154 4.274 4.120 -0.000 0.000 0.291 36 V C -0.081 175.847 176.094 -0.276 0.000 1.020 36 V CA -0.828 61.368 62.300 -0.172 0.000 0.848 36 V CB 1.443 33.195 31.823 -0.118 0.000 0.990 36 V HN 0.486 nan 8.190 nan 0.000 0.430 37 V N 5.630 125.376 119.914 -0.280 0.000 2.439 37 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 37 V C -0.041 175.974 176.094 -0.130 0.000 1.039 37 V CA -0.408 61.759 62.300 -0.222 0.000 0.913 37 V CB 1.859 33.560 31.823 -0.204 0.000 0.983 37 V HN 0.621 nan 8.190 nan 0.000 0.460 38 V N 5.694 125.538 119.914 -0.117 0.000 2.409 38 V HA 0.372 4.491 4.120 -0.000 0.000 0.291 38 V C -0.191 175.847 176.094 -0.092 0.000 1.020 38 V CA -0.584 61.663 62.300 -0.089 0.000 0.848 38 V CB 2.019 33.797 31.823 -0.076 0.000 0.990 38 V HN 0.603 nan 8.190 nan 0.000 0.430 39 V N 4.529 124.403 119.914 -0.067 0.000 2.348 39 V HA 0.829 4.949 4.120 -0.000 0.000 0.270 39 V C 0.623 176.699 176.094 -0.029 0.000 1.037 39 V CA 0.426 62.694 62.300 -0.053 0.000 0.872 39 V CB 0.645 32.455 31.823 -0.023 0.000 1.002 39 V HN 1.265 nan 8.190 nan 0.000 0.464 40 G N 4.281 113.051 108.800 -0.050 0.000 3.355 40 G HA2 0.249 4.209 3.960 -0.000 0.000 0.686 40 G HA3 0.249 4.209 3.960 -0.000 0.000 0.686 40 G C -0.115 174.749 174.900 -0.059 0.000 1.097 40 G CA -0.332 44.746 45.100 -0.036 0.000 0.881 40 G HN 1.404 nan 8.290 nan 0.000 0.550 41 A N 1.901 124.674 122.820 -0.077 0.000 2.797 41 A HA 0.740 5.060 4.320 -0.000 0.000 0.287 41 A C 1.522 179.076 177.584 -0.049 0.000 1.369 41 A CA 1.165 53.157 52.037 -0.075 0.000 0.968 41 A CB -0.340 18.592 19.000 -0.112 0.000 1.069 41 A HN 2.115 nan 8.150 nan 0.000 0.571 42 G N -1.235 107.542 108.800 -0.039 0.000 2.525 42 G HA2 0.337 4.297 3.960 -0.000 0.000 0.276 42 G HA3 0.337 4.297 3.960 -0.000 0.000 0.276 42 G C 0.996 175.867 174.900 -0.048 0.000 1.388 42 G CA -0.377 44.702 45.100 -0.036 0.000 1.050 42 G HN 0.124 nan 8.290 nan 0.000 0.520 43 M N 0.278 119.846 119.600 -0.054 0.000 2.175 43 M HA -0.067 4.412 4.480 -0.000 0.000 0.264 43 M C 2.900 179.150 176.300 -0.082 0.000 1.063 43 M CA 1.631 56.887 55.300 -0.075 0.000 1.119 43 M CB -1.430 31.130 32.600 -0.066 0.000 1.377 43 M HN 0.651 nan 8.290 nan 0.000 0.415 44 S N -0.009 115.655 115.700 -0.059 0.000 2.343 44 S HA -0.091 4.379 4.470 -0.000 0.000 0.219 44 S C 2.168 176.734 174.600 -0.056 0.000 1.033 44 S CA 1.474 59.638 58.200 -0.061 0.000 1.014 44 S CB -1.549 61.623 63.200 -0.047 0.000 0.915 44 S HN 0.476 nan 8.310 nan 0.000 0.435 45 G N 1.582 110.358 108.800 -0.041 0.000 2.422 45 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 45 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 45 G C 1.492 176.369 174.900 -0.039 0.000 1.146 45 G CA 0.876 45.952 45.100 -0.039 0.000 0.769 45 G HN 0.482 nan 8.290 nan 0.000 0.547 46 L N 0.609 121.804 121.223 -0.047 0.000 2.093 46 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 46 L C 3.195 180.042 176.870 -0.038 0.000 1.085 46 L CA 1.058 55.878 54.840 -0.034 0.000 0.755 46 L CB -0.241 41.787 42.059 -0.052 0.000 0.904 46 L HN 0.170 nan 8.230 nan 0.000 0.435 47 S N -0.049 115.586 115.700 -0.107 0.000 2.356 47 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 47 S C 2.193 176.792 174.600 -0.002 0.000 1.032 47 S CA 1.226 59.341 58.200 -0.141 0.000 1.005 47 S CB -0.347 62.734 63.200 -0.198 0.000 0.867 47 S HN 0.501 nan 8.310 nan 0.000 0.449 48 A N 1.587 124.398 122.820 -0.016 0.000 1.902 48 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 48 A C 2.346 179.942 177.584 0.021 0.000 1.181 48 A CA 1.788 53.822 52.037 -0.006 0.000 0.623 48 A CB -1.073 17.903 19.000 -0.040 0.000 0.818 48 A HN 0.519 nan 8.150 nan 0.000 0.443 49 A N -1.604 121.233 122.820 0.028 0.000 1.873 49 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 49 A C 2.141 179.778 177.584 0.088 0.000 1.186 49 A CA 1.562 53.621 52.037 0.037 0.000 0.616 49 A CB -0.873 18.141 19.000 0.023 0.000 0.823 49 A HN 0.699 nan 8.150 nan 0.000 0.442 50 Y N 1.124 121.429 120.300 0.008 0.000 2.097 50 Y HA -0.268 4.281 4.550 -0.000 0.000 0.282 50 Y C 2.516 178.461 175.900 0.075 0.000 1.152 50 Y CA 2.778 60.909 58.100 0.052 0.000 1.136 50 Y CB -0.230 38.274 38.460 0.074 0.000 0.975 50 Y HN 0.209 nan 8.280 nan 0.000 0.498 51 V N -2.478 117.583 119.914 0.246 0.000 2.453 51 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 51 V C 2.103 178.239 176.094 0.069 0.000 1.048 51 V CA 1.365 63.768 62.300 0.173 0.000 1.049 51 V CB -1.037 30.929 31.823 0.239 0.000 0.672 51 V HN 0.336 nan 8.190 nan 0.000 0.457 52 L N 1.228 122.493 121.223 0.071 0.000 2.083 52 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 52 L C 2.819 179.739 176.870 0.084 0.000 1.083 52 L CA 2.098 57.000 54.840 0.104 0.000 0.752 52 L CB -1.631 40.453 42.059 0.042 0.000 0.899 52 L HN 0.453 nan 8.230 nan 0.000 0.433 53 A N -0.807 122.014 122.820 0.003 0.000 1.897 53 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 53 A C 2.370 179.889 177.584 -0.108 0.000 1.181 53 A CA 1.314 53.324 52.037 -0.045 0.000 0.620 53 A CB -1.166 17.788 19.000 -0.077 0.000 0.821 53 A HN 0.412 nan 8.150 nan 0.000 0.443 54 G N -0.782 107.909 108.800 -0.182 0.000 2.470 54 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 54 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 54 G C 1.307 176.142 174.900 -0.108 0.000 1.121 54 G CA 1.112 46.095 45.100 -0.195 0.000 0.766 54 G HN 0.824 nan 8.290 nan 0.000 0.553 55 A N -0.852 121.923 122.820 -0.075 0.000 2.275 55 A HA 0.520 4.840 4.320 -0.000 0.000 0.212 55 A C 1.902 179.371 177.584 -0.191 0.000 1.201 55 A CA 1.149 53.132 52.037 -0.091 0.000 0.843 55 A CB -0.143 18.843 19.000 -0.023 0.000 0.873 55 A HN 1.458 nan 8.150 nan 0.000 0.492 56 G N -1.443 107.257 108.800 -0.166 0.000 2.195 56 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.224 56 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.224 56 G C 0.204 174.991 174.900 -0.188 0.000 0.990 56 G CA 0.119 45.106 45.100 -0.189 0.000 0.639 56 G HN 0.598 nan 8.290 nan 0.000 0.514 57 H N 0.415 119.478 119.070 -0.012 0.000 2.671 57 H HA 0.398 4.953 4.556 -0.000 0.000 0.372 57 H C 0.211 175.556 175.328 0.028 0.000 1.227 57 H CA 0.217 56.274 56.048 0.014 0.000 1.426 57 H CB 0.896 30.665 29.762 0.012 0.000 1.480 57 H HN -0.049 nan 8.280 nan 0.000 0.611 58 K N 2.745 123.281 120.400 0.225 0.000 2.268 58 K HA 0.170 4.490 4.320 -0.000 0.000 0.276 58 K C -0.753 176.012 176.600 0.275 0.000 1.080 58 K CA -0.501 55.899 56.287 0.189 0.000 0.910 58 K CB -0.258 32.324 32.500 0.136 0.000 1.163 58 K HN 0.456 nan 8.250 nan 0.000 0.465 59 V N 1.064 121.070 119.914 0.154 0.000 2.612 59 V HA 0.670 4.790 4.120 -0.000 0.000 0.301 59 V C -0.168 175.977 176.094 0.085 0.000 1.046 59 V CA -0.411 61.943 62.300 0.090 0.000 0.946 59 V CB 1.800 33.641 31.823 0.031 0.000 1.003 59 V HN 0.563 nan 8.190 nan 0.000 0.459 60 T N 4.095 118.663 114.554 0.023 0.000 2.906 60 T HA 0.492 4.842 4.350 -0.000 0.000 0.302 60 T C -0.560 174.080 174.700 -0.101 0.000 1.002 60 T CA -0.265 61.833 62.100 -0.002 0.000 0.988 60 T CB 1.214 70.131 68.868 0.082 0.000 0.972 60 T HN 0.721 nan 8.240 nan 0.000 0.447 61 V N 5.624 125.463 119.914 -0.125 0.000 2.383 61 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 61 V C -0.037 175.904 176.094 -0.254 0.000 1.036 61 V CA -0.689 61.510 62.300 -0.168 0.000 0.889 61 V CB 0.996 32.732 31.823 -0.145 0.000 0.985 61 V HN 0.728 nan 8.190 nan 0.000 0.459 62 L N 4.724 125.796 121.223 -0.251 0.000 2.283 62 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 62 L C -0.005 176.744 176.870 -0.203 0.000 1.033 62 L CA -0.359 54.305 54.840 -0.294 0.000 0.848 62 L CB 1.188 43.045 42.059 -0.337 0.000 1.226 62 L HN 0.634 nan 8.230 nan 0.000 0.429 63 E N 2.390 122.453 120.200 -0.228 0.000 2.175 63 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 63 E C 0.392 176.956 176.600 -0.059 0.000 0.969 63 E CA -0.238 56.074 56.400 -0.146 0.000 0.796 63 E CB 2.039 31.630 29.700 -0.182 0.000 1.104 63 E HN 0.533 nan 8.360 nan 0.000 0.395 64 A N 3.644 126.441 122.820 -0.039 0.000 1.970 64 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 64 A C 1.299 178.893 177.584 0.018 0.000 1.170 64 A CA 1.031 53.104 52.037 0.060 0.000 0.645 64 A CB -0.540 18.578 19.000 0.196 0.000 0.816 64 A HN 0.677 nan 8.150 nan 0.000 0.447 65 S N 0.022 115.513 115.700 -0.349 0.000 2.646 65 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 65 S C 0.790 175.321 174.600 -0.115 0.000 1.168 65 S CA 0.354 58.258 58.200 -0.493 0.000 1.013 65 S CB 0.433 62.993 63.200 -1.067 0.000 1.098 65 S HN 0.408 nan 8.310 nan 0.000 0.544 66 E N 0.377 120.486 120.200 -0.151 0.000 2.476 66 E HA 0.164 4.514 4.350 -0.000 0.000 0.196 66 E C 0.388 176.679 176.600 -0.516 0.000 1.029 66 E CA -0.326 55.960 56.400 -0.190 0.000 0.896 66 E CB -0.291 29.333 29.700 -0.126 0.000 1.012 66 E HN 0.742 nan 8.360 nan 0.000 0.475 67 R N -0.950 119.287 120.500 -0.438 0.000 2.752 67 R HA 0.743 5.083 4.340 -0.000 0.000 0.271 67 R C -1.494 174.698 176.300 -0.180 0.000 1.026 67 R CA -0.648 55.121 56.100 -0.551 0.000 0.901 67 R CB 0.847 30.941 30.300 -0.344 0.000 1.243 67 R HN -0.042 nan 8.270 nan 0.000 0.463 68 A N -0.230 122.479 122.820 -0.186 0.000 2.312 68 A HA 0.730 5.050 4.320 -0.000 0.000 0.326 68 A C 0.821 178.366 177.584 -0.065 0.000 1.172 68 A CA 0.098 52.103 52.037 -0.053 0.000 0.821 68 A CB 1.058 20.000 19.000 -0.097 0.000 1.166 68 A HN 1.424 nan 8.150 nan 0.000 0.493 69 G N 0.329 109.102 108.800 -0.045 0.000 2.545 69 G HA2 0.277 4.237 3.960 -0.000 0.000 0.195 69 G HA3 0.277 4.237 3.960 -0.000 0.000 0.195 69 G C 1.669 176.552 174.900 -0.028 0.000 1.009 69 G CA 0.911 45.988 45.100 -0.039 0.000 0.703 69 G HN 2.691 nan 8.290 nan 0.000 0.479 70 G N 0.675 109.460 108.800 -0.025 0.000 2.646 70 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.324 70 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.324 70 G C 0.966 175.899 174.900 0.055 0.000 1.195 70 G CA 1.672 46.772 45.100 -0.000 0.000 0.976 70 G HN 1.172 nan 8.290 nan 0.000 0.546 71 R N -0.117 120.344 120.500 -0.065 0.000 2.299 71 R HA 0.355 4.695 4.340 -0.000 0.000 0.197 71 R C 0.754 176.917 176.300 -0.229 0.000 0.971 71 R CA 0.455 56.357 56.100 -0.330 0.000 1.030 71 R CB 0.256 30.164 30.300 -0.653 0.000 0.932 71 R HN 0.270 nan 8.270 nan 0.000 0.477 72 V N 2.168 122.037 119.914 -0.076 0.000 2.370 72 V HA 0.202 4.322 4.120 -0.000 0.000 0.257 72 V C 0.108 176.238 176.094 0.060 0.000 1.064 72 V CA -0.077 62.213 62.300 -0.017 0.000 0.975 72 V CB 0.298 32.102 31.823 -0.032 0.000 1.067 72 V HN 0.164 nan 8.190 nan 0.000 0.485 73 R N 3.160 123.751 120.500 0.152 0.000 2.673 73 R HA 0.659 4.999 4.340 -0.000 0.000 0.281 73 R C -1.196 175.174 176.300 0.117 0.000 0.991 73 R CA -0.408 55.786 56.100 0.156 0.000 0.896 73 R CB 2.260 32.734 30.300 0.291 0.000 1.201 73 R HN 0.589 nan 8.270 nan 0.000 0.457 74 T N 2.752 117.327 114.554 0.035 0.000 2.881 74 T HA 0.183 4.533 4.350 -0.000 0.000 0.291 74 T C -1.116 173.577 174.700 -0.011 0.000 0.990 74 T CA -0.575 61.533 62.100 0.013 0.000 0.976 74 T CB 0.855 69.670 68.868 -0.088 0.000 0.970 74 T HN 0.582 nan 8.240 nan 0.000 0.438 75 H N 2.789 121.801 119.070 -0.097 0.000 2.548 75 H HA 0.549 5.105 4.556 -0.000 0.000 0.331 75 H C -0.012 175.206 175.328 -0.184 0.000 1.093 75 H CA -0.288 55.663 56.048 -0.162 0.000 1.367 75 H CB 0.575 30.209 29.762 -0.214 0.000 1.455 75 H HN 0.417 nan 8.280 nan 0.000 0.519 76 R N 3.741 123.737 120.500 -0.839 0.000 2.637 76 R HA 0.252 4.592 4.340 -0.000 0.000 0.291 76 R C -0.783 174.820 176.300 -1.161 0.000 0.963 76 R CA -1.163 54.460 56.100 -0.795 0.000 0.901 76 R CB 1.239 31.265 30.300 -0.456 0.000 1.160 76 R HN 0.604 nan 8.270 nan 0.000 0.457 77 N N 0.747 118.669 118.700 -1.297 0.000 2.476 77 N HA 0.114 4.854 4.740 -0.000 0.000 0.257 77 N C -0.249 174.848 175.510 -0.689 0.000 0.970 77 N CA -0.014 52.429 53.050 -1.011 0.000 0.938 77 N CB 1.820 39.541 38.487 -1.277 0.000 1.144 77 N HN 0.424 nan 8.380 nan 0.000 0.500 78 S N 3.239 118.695 115.700 -0.407 0.000 2.357 78 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 78 S C 1.569 176.068 174.600 -0.168 0.000 1.031 78 S CA 0.944 58.990 58.200 -0.257 0.000 0.982 78 S CB 0.068 63.156 63.200 -0.185 0.000 0.853 78 S HN 0.685 nan 8.310 nan 0.000 0.458 79 K N 1.220 121.545 120.400 -0.126 0.000 2.057 79 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 79 K C 1.698 178.296 176.600 -0.003 0.000 1.049 79 K CA 1.416 57.675 56.287 -0.047 0.000 0.931 79 K CB -0.025 32.463 32.500 -0.020 0.000 0.714 79 K HN 0.329 nan 8.250 nan 0.000 0.440 80 E N -1.049 119.156 120.200 0.007 0.000 2.481 80 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 80 E C 0.403 177.094 176.600 0.152 0.000 1.047 80 E CA 0.379 56.879 56.400 0.167 0.000 0.867 80 E CB 0.346 30.315 29.700 0.448 0.000 0.858 80 E HN 0.533 nan 8.360 nan 0.000 0.513 81 G N 2.217 110.972 108.800 -0.076 0.000 2.272 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 81 G C -0.309 174.439 174.900 -0.254 0.000 1.067 81 G CA 0.601 45.636 45.100 -0.108 0.000 0.902 81 G HN 0.305 nan 8.290 nan 0.000 0.500 82 W N -1.266 119.738 121.300 -0.494 0.000 3.032 82 W HA 0.786 5.446 4.660 -0.000 0.000 0.341 82 W C -0.592 175.587 176.519 -0.566 0.000 1.202 82 W CA -1.703 54.996 57.345 -1.076 0.000 1.132 82 W CB 0.848 29.846 29.460 -0.770 0.000 1.465 82 W HN 0.550 nan 8.180 nan 0.000 0.576 83 Y N -0.179 120.047 120.300 -0.125 0.000 2.615 83 Y HA 0.850 5.399 4.550 -0.000 0.000 0.341 83 Y C -1.613 174.533 175.900 0.409 0.000 1.089 83 Y CA -2.324 55.799 58.100 0.039 0.000 1.049 83 Y CB 1.259 39.712 38.460 -0.012 0.000 1.296 83 Y HN 0.791 nan 8.280 nan 0.000 0.470 84 A N 2.682 125.848 122.820 0.577 0.000 2.381 84 A HA 0.513 4.833 4.320 -0.000 0.000 0.299 84 A C -1.606 176.137 177.584 0.264 0.000 1.049 84 A CA -1.026 51.210 52.037 0.332 0.000 0.715 84 A CB 0.756 19.584 19.000 -0.286 0.000 1.222 84 A HN 0.738 nan 8.150 nan 0.000 0.428 85 N N 2.641 121.593 118.700 0.420 0.000 2.420 85 N HA 0.219 4.959 4.740 -0.000 0.000 0.262 85 N C 0.895 176.606 175.510 0.335 0.000 1.144 85 N CA -0.089 53.149 53.050 0.314 0.000 0.952 85 N CB 1.272 39.949 38.487 0.316 0.000 1.081 85 N HN 0.662 nan 8.380 nan 0.000 0.480 86 L N 0.683 122.073 121.223 0.279 0.000 2.307 86 L HA 0.145 4.485 4.340 -0.000 0.000 0.211 86 L C 1.686 178.933 176.870 0.629 0.000 1.099 86 L CA 0.500 55.574 54.840 0.390 0.000 0.816 86 L CB -0.061 42.118 42.059 0.199 0.000 0.952 86 L HN 0.497 nan 8.230 nan 0.000 0.455 87 G N -0.630 108.435 108.800 0.442 0.000 3.306 87 G HA2 0.286 4.246 3.960 -0.000 0.000 0.202 87 G HA3 0.286 4.246 3.960 -0.000 0.000 0.202 87 G C -2.359 172.522 174.900 -0.032 0.000 1.673 87 G CA -0.356 44.842 45.100 0.163 0.000 0.776 87 G HN -0.072 nan 8.290 nan 0.000 0.740 88 P HA 0.010 nan 4.420 nan 0.000 0.263 88 P C 0.471 177.741 177.300 -0.049 0.000 1.162 88 P CA 1.185 64.234 63.100 -0.085 0.000 0.758 88 P CB 0.378 32.057 31.700 -0.035 0.000 0.773 89 M N 2.031 121.555 119.600 -0.127 0.000 2.139 89 M HA 0.196 4.676 4.480 -0.000 0.000 0.343 89 M C -0.035 176.072 176.300 -0.320 0.000 0.886 89 M CA 0.094 55.311 55.300 -0.139 0.000 1.134 89 M CB 0.952 33.440 32.600 -0.186 0.000 2.064 89 M HN 0.131 nan 8.290 nan 0.000 0.699 90 R N 1.219 121.533 120.500 -0.309 0.000 2.673 90 R HA 0.774 5.113 4.340 -0.000 0.000 0.281 90 R C -1.848 174.577 176.300 0.208 0.000 0.991 90 R CA -0.649 55.327 56.100 -0.208 0.000 0.896 90 R CB 1.904 31.838 30.300 -0.609 0.000 1.201 90 R HN 0.242 nan 8.270 nan 0.000 0.457 91 I N 3.265 123.967 120.570 0.220 0.000 2.410 91 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 91 I C -2.216 173.843 176.117 -0.096 0.000 1.009 91 I CA -2.614 58.775 61.300 0.148 0.000 1.111 91 I CB 2.403 40.481 38.000 0.130 0.000 1.262 91 I HN 0.426 nan 8.210 nan 0.000 0.443 92 P HA 0.039 nan 4.420 nan 0.000 0.271 92 P C 0.469 177.375 177.300 -0.656 0.000 1.218 92 P CA -0.082 62.348 63.100 -1.117 0.000 0.780 92 P CB 1.128 31.851 31.700 -1.629 0.000 0.901 93 E N 2.864 122.745 120.200 -0.532 0.000 2.130 93 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 93 E C 1.460 177.914 176.600 -0.243 0.000 0.998 93 E CA 1.533 57.761 56.400 -0.286 0.000 0.806 93 E CB -0.047 29.517 29.700 -0.226 0.000 0.738 93 E HN 0.487 nan 8.360 nan 0.000 0.459 94 K N -0.279 119.914 120.400 -0.345 0.000 2.555 94 K HA -0.067 4.253 4.320 -0.000 0.000 0.193 94 K C -0.103 176.451 176.600 -0.077 0.000 1.032 94 K CA 0.603 56.746 56.287 -0.240 0.000 1.004 94 K CB -0.254 32.076 32.500 -0.283 0.000 0.804 94 K HN 0.258 nan 8.250 nan 0.000 0.496 95 H N 1.438 120.378 119.070 -0.217 0.000 2.923 95 H HA 0.215 4.771 4.556 -0.000 0.000 0.251 95 H C 0.426 175.774 175.328 0.032 0.000 1.741 95 H CA -0.649 55.346 56.048 -0.088 0.000 1.387 95 H CB 0.513 30.195 29.762 -0.132 0.000 1.740 95 H HN 0.205 nan 8.280 nan 0.000 0.544 96 R N 1.146 121.781 120.500 0.225 0.000 2.153 96 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 96 R C 1.666 178.037 176.300 0.119 0.000 1.072 96 R CA 0.727 56.921 56.100 0.157 0.000 0.990 96 R CB 0.251 30.657 30.300 0.176 0.000 0.889 96 R HN 0.534 nan 8.270 nan 0.000 0.452 97 I N -0.040 120.618 120.570 0.146 0.000 2.202 97 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 97 I C 2.458 178.652 176.117 0.129 0.000 1.091 97 I CA 1.095 62.414 61.300 0.033 0.000 1.368 97 I CB -0.329 37.625 38.000 -0.077 0.000 1.058 97 I HN 0.036 nan 8.210 nan 0.000 0.410 98 V N 1.202 121.213 119.914 0.162 0.000 2.427 98 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 98 V C 2.555 178.751 176.094 0.170 0.000 1.051 98 V CA 1.750 64.173 62.300 0.205 0.000 1.048 98 V CB -0.469 31.451 31.823 0.162 0.000 0.666 98 V HN 0.333 nan 8.190 nan 0.000 0.456 99 R N -0.125 120.442 120.500 0.113 0.000 2.152 99 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 99 R C 2.236 178.544 176.300 0.014 0.000 1.117 99 R CA 1.552 57.693 56.100 0.069 0.000 0.981 99 R CB -0.281 30.048 30.300 0.049 0.000 0.870 99 R HN 0.650 nan 8.270 nan 0.000 0.451 100 E N 0.253 120.428 120.200 -0.042 0.000 2.051 100 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 100 E C 1.351 177.800 176.600 -0.252 0.000 0.991 100 E CA 1.622 57.913 56.400 -0.181 0.000 0.799 100 E CB -0.299 29.228 29.700 -0.289 0.000 0.748 100 E HN 0.335 nan 8.360 nan 0.000 0.449 101 Y N 0.422 120.666 120.300 -0.094 0.000 2.163 101 Y HA -0.068 4.481 4.550 -0.000 0.000 0.288 101 Y C 2.388 178.256 175.900 -0.053 0.000 1.136 101 Y CA 1.495 59.497 58.100 -0.164 0.000 1.147 101 Y CB -0.455 38.017 38.460 0.020 0.000 0.987 101 Y HN 0.033 nan 8.280 nan 0.000 0.509 102 I N 0.363 121.070 120.570 0.229 0.000 2.143 102 I HA -0.461 3.708 4.170 -0.000 0.000 0.245 102 I C 2.505 178.682 176.117 0.100 0.000 1.068 102 I CA 2.275 63.689 61.300 0.190 0.000 1.326 102 I CB -0.365 37.715 38.000 0.134 0.000 1.028 102 I HN 0.276 nan 8.210 nan 0.000 0.412 103 R N 1.200 121.703 120.500 0.006 0.000 2.062 103 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 103 R C 2.218 178.468 176.300 -0.083 0.000 1.136 103 R CA 1.348 57.431 56.100 -0.028 0.000 0.948 103 R CB -0.809 29.464 30.300 -0.045 0.000 0.845 103 R HN 0.162 nan 8.270 nan 0.000 0.430 104 K N 0.233 120.501 120.400 -0.220 0.000 2.097 104 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 104 K C 0.875 177.307 176.600 -0.279 0.000 1.052 104 K CA 1.917 57.996 56.287 -0.347 0.000 0.932 104 K CB -0.182 31.935 32.500 -0.638 0.000 0.716 104 K HN 0.269 nan 8.250 nan 0.000 0.455 105 F N 0.266 120.234 119.950 0.030 0.000 2.731 105 F HA 0.240 4.767 4.527 -0.000 0.000 0.304 105 F C 1.280 177.095 175.800 0.024 0.000 1.133 105 F CA 0.390 58.408 58.000 0.031 0.000 1.380 105 F CB 0.067 39.082 39.000 0.024 0.000 1.079 105 F HN 0.243 nan 8.300 nan 0.000 0.550 106 G N 1.329 110.206 108.800 0.129 0.000 2.305 106 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.287 106 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.287 106 G C -0.001 174.954 174.900 0.093 0.000 1.036 106 G CA -0.055 45.098 45.100 0.088 0.000 0.887 106 G HN 0.357 nan 8.290 nan 0.000 0.505 107 L N 0.046 121.334 121.223 0.109 0.000 2.325 107 L HA 0.448 4.787 4.340 -0.000 0.000 0.279 107 L C 0.165 177.079 176.870 0.073 0.000 1.054 107 L CA -1.277 53.617 54.840 0.090 0.000 0.804 107 L CB 0.993 43.115 42.059 0.106 0.000 1.200 107 L HN 0.103 nan 8.230 nan 0.000 0.436 108 N N 3.281 122.020 118.700 0.065 0.000 2.509 108 N HA 0.534 5.273 4.740 -0.000 0.000 0.287 108 N C -0.739 174.816 175.510 0.074 0.000 1.121 108 N CA -0.484 52.604 53.050 0.064 0.000 0.977 108 N CB 1.748 40.271 38.487 0.061 0.000 1.167 108 N HN 0.409 nan 8.380 nan 0.000 0.476 109 L N 1.183 122.452 121.223 0.077 0.000 2.322 109 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 109 L C 0.121 177.055 176.870 0.106 0.000 1.036 109 L CA -0.717 54.180 54.840 0.095 0.000 0.807 109 L CB 1.083 43.194 42.059 0.087 0.000 1.226 109 L HN 0.582 nan 8.230 nan 0.000 0.433 110 N N 0.905 119.689 118.700 0.141 0.000 2.258 110 N HA 0.155 4.894 4.740 -0.000 0.000 0.299 110 N C -0.880 174.749 175.510 0.198 0.000 1.047 110 N CA -0.662 52.481 53.050 0.155 0.000 0.814 110 N CB 1.793 40.383 38.487 0.171 0.000 1.413 110 N HN 0.539 nan 8.380 nan 0.000 0.478 111 E N 2.439 122.743 120.200 0.174 0.000 2.465 111 E HA -0.001 4.349 4.350 -0.000 0.000 0.260 111 E C -1.137 175.627 176.600 0.274 0.000 0.980 111 E CA 0.044 56.570 56.400 0.210 0.000 0.927 111 E CB 0.357 30.149 29.700 0.153 0.000 0.934 111 E HN 0.441 nan 8.360 nan 0.000 0.459 112 F N 4.093 124.154 119.950 0.186 0.000 2.334 112 F HA 0.249 4.776 4.527 -0.000 0.000 0.367 112 F C -0.517 175.378 175.800 0.159 0.000 1.115 112 F CA -0.526 57.581 58.000 0.178 0.000 1.116 112 F CB 0.971 40.088 39.000 0.194 0.000 1.230 112 F HN 0.214 nan 8.300 nan 0.000 0.484 113 S N 5.841 121.499 115.700 -0.070 0.000 2.481 113 S HA 0.052 4.522 4.470 -0.000 0.000 0.276 113 S C 1.075 175.641 174.600 -0.056 0.000 1.247 113 S CA -0.581 57.611 58.200 -0.013 0.000 1.053 113 S CB 1.070 64.246 63.200 -0.039 0.000 0.925 113 S HN 0.673 nan 8.310 nan 0.000 0.491 114 Q N 1.812 121.675 119.800 0.104 0.000 2.224 114 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 114 Q C 0.351 176.369 176.000 0.031 0.000 0.970 114 Q CA 1.088 56.952 55.803 0.101 0.000 0.865 114 Q CB 0.187 28.967 28.738 0.071 0.000 0.922 114 Q HN 0.717 nan 8.270 nan 0.000 0.445 115 E N 0.388 120.592 120.200 0.007 0.000 2.478 115 E HA 0.131 4.481 4.350 -0.000 0.000 0.293 115 E C -1.690 174.903 176.600 -0.011 0.000 1.011 115 E CA -0.289 56.103 56.400 -0.013 0.000 0.834 115 E CB 1.074 30.781 29.700 0.012 0.000 1.226 115 E HN 0.195 nan 8.360 nan 0.000 0.419 116 N N 2.341 121.019 118.700 -0.036 0.000 2.416 116 N HA 0.218 4.958 4.740 -0.000 0.000 0.276 116 N C -0.241 175.228 175.510 -0.069 0.000 1.261 116 N CA -0.436 52.591 53.050 -0.039 0.000 0.790 116 N CB 1.336 39.802 38.487 -0.035 0.000 1.554 116 N HN 0.282 nan 8.380 nan 0.000 0.481 117 D N 0.121 120.483 120.400 -0.063 0.000 2.263 117 D HA -0.070 4.569 4.640 -0.000 0.000 0.208 117 D C 0.410 176.612 176.300 -0.162 0.000 0.971 117 D CA 1.053 55.007 54.000 -0.076 0.000 0.867 117 D CB 0.027 40.797 40.800 -0.051 0.000 0.929 117 D HN 0.482 nan 8.370 nan 0.000 0.492 118 N N 0.321 118.900 118.700 -0.202 0.000 2.398 118 N HA 0.070 4.809 4.740 -0.000 0.000 0.188 118 N C 0.396 175.593 175.510 -0.521 0.000 1.122 118 N CA -0.014 52.835 53.050 -0.335 0.000 0.866 118 N CB 0.218 38.566 38.487 -0.232 0.000 0.970 118 N HN 0.072 nan 8.380 nan 0.000 0.462 119 A N -0.193 122.404 122.820 -0.372 0.000 2.296 119 A HA 0.431 4.750 4.320 -0.000 0.000 0.264 119 A C -0.556 176.777 177.584 -0.419 0.000 1.097 119 A CA -0.225 51.606 52.037 -0.344 0.000 0.811 119 A CB 0.273 19.183 19.000 -0.150 0.000 1.072 119 A HN 0.280 nan 8.150 nan 0.000 0.495 120 W N -1.084 120.157 121.300 -0.098 0.000 2.573 120 W HA 0.561 5.221 4.660 -0.000 0.000 0.326 120 W C -1.080 175.343 176.519 -0.160 0.000 1.049 120 W CA -0.130 57.169 57.345 -0.077 0.000 1.220 120 W CB 1.140 30.537 29.460 -0.104 0.000 1.373 120 W HN 0.564 nan 8.180 nan 0.000 0.507 121 Y N 2.384 122.882 120.300 0.329 0.000 2.323 121 Y HA 0.424 4.973 4.550 -0.000 0.000 0.331 121 Y C -0.510 175.555 175.900 0.274 0.000 1.092 121 Y CA -0.828 57.407 58.100 0.226 0.000 1.150 121 Y CB 1.024 39.572 38.460 0.147 0.000 1.200 121 Y HN 0.247 nan 8.280 nan 0.000 0.472 122 F N 5.603 125.659 119.950 0.177 0.000 2.771 122 F HA 0.569 5.096 4.527 -0.000 0.000 0.365 122 F C -1.862 173.962 175.800 0.040 0.000 1.169 122 F CA -0.664 57.376 58.000 0.067 0.000 1.093 122 F CB 0.325 39.307 39.000 -0.029 0.000 1.363 122 F HN 0.219 nan 8.300 nan 0.000 0.496 123 I N 6.783 127.229 120.570 -0.206 0.000 2.499 123 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 123 I C -0.305 175.641 176.117 -0.285 0.000 1.048 123 I CA -0.938 60.286 61.300 -0.126 0.000 1.062 123 I CB 2.133 40.140 38.000 0.012 0.000 1.238 123 I HN 0.607 nan 8.210 nan 0.000 0.426 124 K N 4.664 124.925 120.400 -0.231 0.000 3.264 124 K HA -0.286 4.033 4.320 -0.000 0.000 0.267 124 K C 0.087 176.497 176.600 -0.318 0.000 0.886 124 K CA 1.288 57.433 56.287 -0.236 0.000 0.665 124 K CB -1.770 30.594 32.500 -0.226 0.000 1.447 124 K HN 0.851 nan 8.250 nan 0.000 0.464 125 N N -1.194 117.189 118.700 -0.527 0.000 2.828 125 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 125 N C -0.619 174.527 175.510 -0.606 0.000 1.044 125 N CA 1.284 53.941 53.050 -0.654 0.000 0.851 125 N CB -0.705 37.635 38.487 -0.244 0.000 1.136 125 N HN 0.563 nan 8.380 nan 0.000 0.572 126 I N 0.816 121.048 120.570 -0.563 0.000 2.321 126 I HA 0.227 4.396 4.170 -0.000 0.000 0.291 126 I C 0.552 176.476 176.117 -0.322 0.000 0.998 126 I CA -0.409 60.692 61.300 -0.332 0.000 1.227 126 I CB 1.454 39.329 38.000 -0.209 0.000 1.368 126 I HN 0.066 nan 8.210 nan 0.000 0.466 127 R N 6.868 127.288 120.500 -0.133 0.000 2.275 127 R HA 0.453 4.793 4.340 -0.000 0.000 0.326 127 R C -1.203 175.239 176.300 0.235 0.000 0.973 127 R CA -0.589 55.566 56.100 0.092 0.000 0.854 127 R CB 0.610 30.990 30.300 0.133 0.000 1.156 127 R HN 0.451 nan 8.270 nan 0.000 0.487 128 K N 3.286 123.901 120.400 0.359 0.000 2.477 128 K HA 0.427 4.746 4.320 -0.000 0.000 0.255 128 K C -0.518 176.346 176.600 0.440 0.000 0.952 128 K CA -1.081 55.424 56.287 0.364 0.000 0.826 128 K CB 1.838 34.448 32.500 0.183 0.000 1.331 128 K HN 0.510 nan 8.250 nan 0.000 0.437 129 R N 0.718 121.329 120.500 0.185 0.000 2.694 129 R HA 0.071 4.411 4.340 -0.000 0.000 0.268 129 R C 1.396 177.763 176.300 0.112 0.000 1.061 129 R CA -0.146 55.892 56.100 -0.103 0.000 1.133 129 R CB 0.163 30.292 30.300 -0.285 0.000 1.020 129 R HN 0.330 nan 8.270 nan 0.000 0.475 130 V N 2.143 122.109 119.914 0.087 0.000 2.282 130 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 130 V C 2.381 178.549 176.094 0.124 0.000 1.057 130 V CA 2.498 64.938 62.300 0.233 0.000 1.032 130 V CB -0.910 30.953 31.823 0.066 0.000 0.645 130 V HN 1.051 nan 8.190 nan 0.000 0.447 131 G N -0.885 107.924 108.800 0.014 0.000 2.442 131 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 131 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 131 G C 1.471 176.380 174.900 0.015 0.000 1.141 131 G CA 0.939 46.040 45.100 0.002 0.000 0.763 131 G HN 0.598 nan 8.290 nan 0.000 0.554 132 E N -0.218 119.993 120.200 0.019 0.000 2.072 132 E HA -0.038 4.311 4.350 -0.000 0.000 0.190 132 E C 2.709 179.325 176.600 0.025 0.000 0.982 132 E CA 0.773 57.188 56.400 0.025 0.000 0.803 132 E CB -0.083 29.641 29.700 0.039 0.000 0.755 132 E HN 0.296 nan 8.360 nan 0.000 0.453 133 V N 1.889 121.825 119.914 0.037 0.000 2.515 133 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 133 V C 1.688 177.766 176.094 -0.027 0.000 1.058 133 V CA 1.581 63.861 62.300 -0.032 0.000 1.064 133 V CB -0.597 31.120 31.823 -0.176 0.000 0.675 133 V HN 0.282 nan 8.190 nan 0.000 0.461 134 N N -0.222 118.492 118.700 0.023 0.000 2.244 134 N HA -0.161 4.578 4.740 -0.000 0.000 0.183 134 N C 1.816 177.334 175.510 0.013 0.000 1.016 134 N CA 0.983 54.048 53.050 0.025 0.000 0.866 134 N CB -0.034 38.481 38.487 0.046 0.000 0.980 134 N HN 0.505 nan 8.380 nan 0.000 0.430 135 K N 0.120 120.527 120.400 0.012 0.000 2.044 135 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 135 K C 0.076 176.680 176.600 0.007 0.000 1.049 135 K CA 0.788 57.081 56.287 0.010 0.000 0.945 135 K CB 0.241 32.747 32.500 0.010 0.000 0.724 135 K HN -0.027 nan 8.250 nan 0.000 0.440 136 D N 0.072 120.474 120.400 0.003 0.000 2.441 136 D HA 0.135 4.775 4.640 -0.000 0.000 0.287 136 D C -2.117 174.178 176.300 -0.008 0.000 1.198 136 D CA -2.397 51.603 54.000 0.001 0.000 0.894 136 D CB 1.039 41.842 40.800 0.004 0.000 1.070 136 D HN -0.141 nan 8.370 nan 0.000 0.499 137 P HA -0.089 nan 4.420 nan 0.000 0.224 137 P C 1.352 178.656 177.300 0.008 0.000 1.142 137 P CA 0.598 63.683 63.100 -0.025 0.000 0.778 137 P CB 0.189 31.877 31.700 -0.020 0.000 0.764 138 G N -0.095 108.712 108.800 0.013 0.000 2.559 138 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 138 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 138 G C 1.363 176.265 174.900 0.002 0.000 1.126 138 G CA -0.043 45.069 45.100 0.020 0.000 0.778 138 G HN 0.159 nan 8.290 nan 0.000 0.543 139 L N 0.152 121.369 121.223 -0.010 0.000 2.353 139 L HA 0.137 4.477 4.340 -0.000 0.000 0.220 139 L C 2.359 179.200 176.870 -0.049 0.000 1.133 139 L CA 1.121 55.948 54.840 -0.023 0.000 0.798 139 L CB -0.547 41.505 42.059 -0.012 0.000 0.922 139 L HN 0.290 nan 8.230 nan 0.000 0.445 140 L N -1.407 119.788 121.223 -0.047 0.000 2.640 140 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 140 L C 0.691 177.421 176.870 -0.234 0.000 1.123 140 L CA -0.131 54.641 54.840 -0.113 0.000 0.900 140 L CB -0.027 42.017 42.059 -0.024 0.000 1.146 140 L HN 0.106 nan 8.230 nan 0.000 0.484 141 K N -0.048 120.290 120.400 -0.103 0.000 3.096 141 K HA -0.220 4.100 4.320 -0.000 0.000 0.266 141 K C -0.781 175.722 176.600 -0.162 0.000 1.043 141 K CA 0.433 56.653 56.287 -0.112 0.000 0.758 141 K CB -1.767 30.655 32.500 -0.130 0.000 1.260 141 K HN 0.178 nan 8.250 nan 0.000 0.481 142 Y N 0.845 121.128 120.300 -0.029 0.000 2.319 142 Y HA 0.200 4.750 4.550 -0.000 0.000 0.328 142 Y C -1.513 174.381 175.900 -0.009 0.000 1.133 142 Y CA -2.134 55.957 58.100 -0.015 0.000 1.265 142 Y CB 0.555 39.010 38.460 -0.008 0.000 1.218 142 Y HN 0.022 nan 8.280 nan 0.000 0.508 143 P HA 0.139 nan 4.420 nan 0.000 0.283 143 P C -0.663 176.684 177.300 0.078 0.000 1.412 143 P CA -0.153 62.995 63.100 0.079 0.000 0.912 143 P CB 0.374 32.103 31.700 0.049 0.000 1.132 144 V N 1.196 121.149 119.914 0.065 0.000 3.406 144 V HA 0.560 4.680 4.120 -0.000 0.000 0.305 144 V C 0.293 176.403 176.094 0.027 0.000 1.136 144 V CA -1.090 61.237 62.300 0.045 0.000 1.011 144 V CB 1.109 32.957 31.823 0.042 0.000 1.221 144 V HN 0.165 nan 8.190 nan 0.000 0.454 145 K N 1.108 121.519 120.400 0.018 0.000 2.154 145 K HA 0.340 4.660 4.320 -0.000 0.000 0.264 145 K C -1.760 174.847 176.600 0.012 0.000 1.008 145 K CA -1.447 54.846 56.287 0.011 0.000 0.937 145 K CB 1.054 33.556 32.500 0.005 0.000 1.002 145 K HN 0.436 nan 8.250 nan 0.000 0.469 146 P HA -0.336 nan 4.420 nan 0.000 0.221 146 P C 1.313 178.619 177.300 0.009 0.000 1.160 146 P CA 2.037 65.143 63.100 0.009 0.000 0.933 146 P CB -0.115 31.589 31.700 0.006 0.000 0.793 147 S N -1.080 114.625 115.700 0.007 0.000 2.469 147 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 147 S C 1.624 176.230 174.600 0.010 0.000 0.998 147 S CA 1.139 59.343 58.200 0.007 0.000 0.957 147 S CB -0.973 62.230 63.200 0.004 0.000 0.764 147 S HN 0.311 nan 8.310 nan 0.000 0.514 148 E N 0.523 120.730 120.200 0.012 0.000 2.474 148 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 148 E C -0.161 176.449 176.600 0.018 0.000 1.039 148 E CA -0.203 56.206 56.400 0.015 0.000 0.881 148 E CB 0.252 29.961 29.700 0.014 0.000 0.970 148 E HN 0.507 nan 8.360 nan 0.000 0.486 149 E N 0.355 120.565 120.200 0.017 0.000 2.384 149 E HA 0.035 4.385 4.350 -0.000 0.000 0.266 149 E C 0.914 177.524 176.600 0.017 0.000 1.012 149 E CA 0.584 56.995 56.400 0.018 0.000 0.901 149 E CB 0.968 30.677 29.700 0.016 0.000 0.967 149 E HN 0.379 nan 8.360 nan 0.000 0.435 150 G N 3.207 112.018 108.800 0.017 0.000 2.168 150 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.257 150 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.257 150 G C 0.113 175.021 174.900 0.014 0.000 0.997 150 G CA 0.758 45.867 45.100 0.014 0.000 0.708 150 G HN 0.397 nan 8.290 nan 0.000 0.520 151 K N 1.136 121.545 120.400 0.015 0.000 2.235 151 K HA 0.532 4.851 4.320 -0.000 0.000 0.266 151 K C 0.806 177.412 176.600 0.009 0.000 0.980 151 K CA 0.060 56.358 56.287 0.017 0.000 0.849 151 K CB 1.375 33.889 32.500 0.023 0.000 1.098 151 K HN 0.366 nan 8.250 nan 0.000 0.445 152 S N 1.561 117.267 115.700 0.010 0.000 2.573 152 S HA 0.091 4.560 4.470 -0.000 0.000 0.277 152 S C 1.466 176.068 174.600 0.004 0.000 1.346 152 S CA -0.163 58.036 58.200 -0.002 0.000 1.034 152 S CB 1.348 64.554 63.200 0.010 0.000 0.879 152 S HN 0.708 nan 8.310 nan 0.000 0.528 153 A N 3.296 126.102 122.820 -0.023 0.000 1.894 153 A HA -0.099 4.220 4.320 -0.000 0.000 0.220 153 A C 2.321 179.941 177.584 0.061 0.000 1.237 153 A CA 2.339 54.371 52.037 -0.008 0.000 0.660 153 A CB -2.015 16.966 19.000 -0.032 0.000 0.835 153 A HN 1.314 nan 8.150 nan 0.000 0.461 154 G N -1.832 107.000 108.800 0.053 0.000 2.450 154 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 154 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 154 G C 1.641 176.608 174.900 0.111 0.000 1.130 154 G CA 1.082 46.226 45.100 0.073 0.000 0.760 154 G HN 0.613 nan 8.290 nan 0.000 0.557 155 Q N -0.510 119.338 119.800 0.081 0.000 2.123 155 Q HA 0.103 4.443 4.340 -0.000 0.000 0.199 155 Q C 2.734 178.794 176.000 0.100 0.000 0.966 155 Q CA 0.487 56.339 55.803 0.082 0.000 0.845 155 Q CB -0.119 28.652 28.738 0.054 0.000 0.907 155 Q HN 0.504 nan 8.270 nan 0.000 0.439 156 L N -0.432 120.848 121.223 0.095 0.000 2.042 156 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 156 L C 2.358 179.317 176.870 0.148 0.000 1.076 156 L CA 1.477 56.374 54.840 0.095 0.000 0.749 156 L CB -0.568 41.533 42.059 0.070 0.000 0.893 156 L HN 0.294 nan 8.230 nan 0.000 0.432 157 Y N 0.652 121.002 120.300 0.083 0.000 2.163 157 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 157 Y C 2.656 178.646 175.900 0.151 0.000 1.136 157 Y CA 1.946 60.127 58.100 0.134 0.000 1.147 157 Y CB -0.016 38.530 38.460 0.143 0.000 0.987 157 Y HN 0.192 nan 8.280 nan 0.000 0.509 158 E N 0.230 120.579 120.200 0.250 0.000 2.038 158 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 158 E C 2.052 178.706 176.600 0.091 0.000 1.000 158 E CA 1.791 58.302 56.400 0.185 0.000 0.803 158 E CB -0.213 29.615 29.700 0.213 0.000 0.750 158 E HN 0.626 nan 8.360 nan 0.000 0.448 159 E N 0.047 120.295 120.200 0.081 0.000 2.118 159 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 159 E C 2.111 178.728 176.600 0.029 0.000 0.992 159 E CA 1.366 57.797 56.400 0.052 0.000 0.804 159 E CB -0.147 29.581 29.700 0.045 0.000 0.741 159 E HN 0.322 nan 8.360 nan 0.000 0.458 160 S N 0.348 116.056 115.700 0.013 0.000 2.537 160 S HA -0.088 4.382 4.470 -0.000 0.000 0.240 160 S C 1.695 176.348 174.600 0.089 0.000 0.981 160 S CA 0.420 58.626 58.200 0.011 0.000 0.948 160 S CB -0.040 63.162 63.200 0.003 0.000 0.759 160 S HN 0.061 nan 8.310 nan 0.000 0.531 161 L N 1.895 123.137 121.223 0.032 0.000 2.395 161 L HA 0.291 4.631 4.340 -0.000 0.000 0.218 161 L C 2.573 179.481 176.870 0.063 0.000 1.130 161 L CA 0.771 55.636 54.840 0.042 0.000 0.826 161 L CB -1.638 40.427 42.059 0.010 0.000 0.941 161 L HN 0.457 nan 8.230 nan 0.000 0.451 162 G N -1.111 107.718 108.800 0.048 0.000 2.624 162 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.221 162 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.221 162 G C 1.894 176.822 174.900 0.046 0.000 1.169 162 G CA 1.368 46.490 45.100 0.037 0.000 0.771 162 G HN 0.424 nan 8.290 nan 0.000 0.598 163 S N 0.570 116.301 115.700 0.052 0.000 2.356 163 S HA 0.020 4.490 4.470 -0.000 0.000 0.223 163 S C 2.739 177.424 174.600 0.140 0.000 1.032 163 S CA 1.761 59.998 58.200 0.062 0.000 1.005 163 S CB -0.502 62.682 63.200 -0.026 0.000 0.867 163 S HN 0.677 nan 8.310 nan 0.000 0.449 164 A N 0.687 123.595 122.820 0.146 0.000 1.898 164 A HA 0.024 4.343 4.320 -0.000 0.000 0.216 164 A C 2.318 179.976 177.584 0.124 0.000 1.181 164 A CA 1.619 53.706 52.037 0.083 0.000 0.620 164 A CB -1.014 17.827 19.000 -0.265 0.000 0.819 164 A HN 0.428 nan 8.150 nan 0.000 0.442 165 V N 0.600 120.551 119.914 0.062 0.000 2.255 165 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 165 V C 2.482 178.608 176.094 0.053 0.000 1.051 165 V CA 2.442 64.765 62.300 0.039 0.000 1.018 165 V CB -0.744 31.090 31.823 0.019 0.000 0.641 165 V HN 0.540 nan 8.190 nan 0.000 0.445 166 K N -0.402 120.034 120.400 0.060 0.000 2.063 166 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 166 K C 1.918 178.557 176.600 0.065 0.000 1.048 166 K CA 1.938 58.255 56.287 0.050 0.000 0.928 166 K CB -0.384 32.143 32.500 0.045 0.000 0.713 166 K HN 0.425 nan 8.250 nan 0.000 0.442 167 D N 0.924 121.397 120.400 0.121 0.000 2.219 167 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 167 D C 1.678 178.051 176.300 0.122 0.000 0.970 167 D CA 0.303 54.389 54.000 0.143 0.000 0.851 167 D CB 0.117 41.072 40.800 0.257 0.000 0.943 167 D HN 0.052 nan 8.370 nan 0.000 0.488 168 L N 0.554 121.845 121.223 0.113 0.000 1.973 168 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 168 L C 1.910 178.789 176.870 0.016 0.000 1.073 168 L CA 1.447 56.326 54.840 0.065 0.000 0.746 168 L CB -0.241 41.833 42.059 0.025 0.000 0.891 168 L HN -0.008 nan 8.230 nan 0.000 0.433 169 K N -0.518 119.886 120.400 0.006 0.000 2.113 169 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 169 K C 2.126 178.714 176.600 -0.020 0.000 1.047 169 K CA 1.482 57.763 56.287 -0.010 0.000 0.928 169 K CB -0.304 32.191 32.500 -0.008 0.000 0.716 169 K HN 0.304 nan 8.250 nan 0.000 0.446 170 R N 1.048 121.537 120.500 -0.018 0.000 2.235 170 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 170 R C 1.155 177.397 176.300 -0.096 0.000 1.059 170 R CA 1.548 57.620 56.100 -0.047 0.000 0.997 170 R CB 0.178 30.453 30.300 -0.041 0.000 0.884 170 R HN 0.425 nan 8.270 nan 0.000 0.462 171 T N -3.410 111.092 114.554 -0.086 0.000 1.910 171 T HA 0.302 4.652 4.350 -0.000 0.000 0.167 171 T C -0.300 174.370 174.700 -0.050 0.000 0.725 171 T CA -0.754 61.264 62.100 -0.137 0.000 0.928 171 T CB 0.481 69.157 68.868 -0.321 0.000 3.095 171 T HN -0.004 nan 8.240 nan 0.000 0.393 172 N N -1.105 117.603 118.700 0.015 0.000 2.455 172 N HA 0.400 5.140 4.740 -0.000 0.000 0.278 172 N C 0.192 175.739 175.510 0.061 0.000 1.291 172 N CA -0.551 52.522 53.050 0.039 0.000 0.780 172 N CB 1.856 40.383 38.487 0.067 0.000 1.520 172 N HN 0.491 nan 8.380 nan 0.000 0.486 173 c N 0.368 118.971 118.600 0.005 0.000 2.440 173 c HA -0.123 4.447 4.570 -0.000 0.000 0.278 173 c C 2.909 176.998 174.090 -0.001 0.000 1.295 173 c CA 1.472 57.780 56.329 -0.035 0.000 1.738 173 c CB -1.048 41.400 42.510 -0.104 0.000 1.987 173 c HN 0.899 nan 8.230 nan 0.000 0.492 174 S N -0.003 115.712 115.700 0.024 0.000 2.370 174 S HA -0.302 4.168 4.470 -0.000 0.000 0.226 174 S C 1.754 176.390 174.600 0.059 0.000 1.033 174 S CA 1.948 60.170 58.200 0.037 0.000 1.011 174 S CB -1.012 62.218 63.200 0.049 0.000 0.852 174 S HN 0.720 nan 8.310 nan 0.000 0.457 175 Y N 3.290 123.578 120.300 -0.020 0.000 2.163 175 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 175 Y C 2.144 178.023 175.900 -0.036 0.000 1.136 175 Y CA 1.602 59.688 58.100 -0.024 0.000 1.147 175 Y CB -0.396 38.050 38.460 -0.025 0.000 0.987 175 Y HN 0.428 nan 8.280 nan 0.000 0.509 176 I N -1.946 118.672 120.570 0.080 0.000 2.286 176 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 176 I C 2.068 178.213 176.117 0.047 0.000 1.104 176 I CA 1.407 62.740 61.300 0.056 0.000 1.397 176 I CB -0.800 37.364 38.000 0.273 0.000 1.072 176 I HN 0.164 nan 8.210 nan 0.000 0.417 177 L N 1.044 122.276 121.223 0.015 0.000 2.079 177 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 177 L C 2.380 179.227 176.870 -0.038 0.000 1.081 177 L CA 2.056 56.893 54.840 -0.005 0.000 0.752 177 L CB -0.754 41.276 42.059 -0.047 0.000 0.896 177 L HN 0.447 nan 8.230 nan 0.000 0.433 178 N N -0.303 118.338 118.700 -0.098 0.000 2.135 178 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 178 N C 1.950 177.343 175.510 -0.195 0.000 1.027 178 N CA 0.895 53.870 53.050 -0.125 0.000 0.849 178 N CB 0.114 38.510 38.487 -0.151 0.000 1.002 178 N HN 0.127 nan 8.380 nan 0.000 0.425 179 K N -0.299 119.881 120.400 -0.367 0.000 2.007 179 K HA -0.127 4.192 4.320 -0.000 0.000 0.206 179 K C 0.807 177.289 176.600 -0.197 0.000 1.047 179 K CA 1.146 57.178 56.287 -0.425 0.000 0.937 179 K CB -0.179 31.847 32.500 -0.789 0.000 0.718 179 K HN 0.281 nan 8.250 nan 0.000 0.438 180 Y N 1.191 121.501 120.300 0.016 0.000 2.553 180 Y HA -0.037 4.513 4.550 -0.000 0.000 0.303 180 Y C 1.434 177.461 175.900 0.212 0.000 1.194 180 Y CA 0.605 58.795 58.100 0.150 0.000 1.305 180 Y CB -0.249 38.316 38.460 0.174 0.000 1.045 180 Y HN 0.301 nan 8.280 nan 0.000 0.514 181 D N -0.667 119.841 120.400 0.181 0.000 2.333 181 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 181 D C 2.067 178.337 176.300 -0.051 0.000 0.984 181 D CA 1.341 55.427 54.000 0.143 0.000 0.873 181 D CB 0.064 40.940 40.800 0.127 0.000 0.935 181 D HN 0.281 nan 8.370 nan 0.000 0.521 182 T N -2.607 111.822 114.554 -0.210 0.000 3.088 182 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 182 T C 0.436 175.048 174.700 -0.146 0.000 1.122 182 T CA 0.064 61.798 62.100 -0.610 0.000 1.095 182 T CB -0.415 68.084 68.868 -0.615 0.000 0.930 182 T HN -0.067 nan 8.240 nan 0.000 0.508 183 Y N 2.716 123.044 120.300 0.047 0.000 2.352 183 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 183 Y C 1.053 177.092 175.900 0.231 0.000 1.166 183 Y CA -1.396 56.807 58.100 0.172 0.000 1.182 183 Y CB 1.385 40.014 38.460 0.282 0.000 1.216 183 Y HN 0.198 nan 8.280 nan 0.000 0.474 184 S N -0.724 115.177 115.700 0.334 0.000 2.652 184 S HA 0.201 4.670 4.470 -0.000 0.000 0.270 184 S C 0.899 175.734 174.600 0.392 0.000 1.243 184 S CA -0.428 57.972 58.200 0.334 0.000 0.999 184 S CB 1.235 64.591 63.200 0.260 0.000 0.973 184 S HN 0.693 nan 8.310 nan 0.000 0.544 185 T N 1.080 115.899 114.554 0.441 0.000 2.684 185 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 185 T C 1.709 176.597 174.700 0.313 0.000 1.036 185 T CA 1.826 64.258 62.100 0.554 0.000 1.148 185 T CB -0.422 68.827 68.868 0.636 0.000 0.863 185 T HN 0.757 nan 8.240 nan 0.000 0.436 186 K N 0.903 121.390 120.400 0.145 0.000 2.097 186 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 186 K C 2.338 178.880 176.600 -0.096 0.000 1.050 186 K CA 1.273 57.388 56.287 -0.286 0.000 0.938 186 K CB -0.032 32.153 32.500 -0.525 0.000 0.718 186 K HN 0.373 nan 8.250 nan 0.000 0.442 187 E N -0.612 119.616 120.200 0.046 0.000 2.106 187 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 187 E C 1.795 178.469 176.600 0.124 0.000 0.984 187 E CA 1.012 57.467 56.400 0.091 0.000 0.806 187 E CB -0.159 29.624 29.700 0.139 0.000 0.750 187 E HN 0.434 nan 8.360 nan 0.000 0.458 188 Y N 1.149 121.421 120.300 -0.047 0.000 2.114 188 Y HA -0.197 4.352 4.550 -0.000 0.000 0.284 188 Y C 1.927 177.630 175.900 -0.328 0.000 1.143 188 Y CA 1.696 59.580 58.100 -0.360 0.000 1.135 188 Y CB -0.277 37.419 38.460 -1.273 0.000 0.980 188 Y HN -0.001 nan 8.280 nan 0.000 0.499 189 L N -0.437 120.650 121.223 -0.225 0.000 2.191 189 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 189 L C 2.118 178.847 176.870 -0.235 0.000 1.103 189 L CA 1.394 56.114 54.840 -0.201 0.000 0.769 189 L CB -0.397 41.657 42.059 -0.008 0.000 0.908 189 L HN 0.332 nan 8.230 nan 0.000 0.438 190 I N -1.256 119.202 120.570 -0.187 0.000 2.685 190 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 190 I C 2.313 178.355 176.117 -0.125 0.000 1.102 190 I CA 0.614 61.835 61.300 -0.132 0.000 1.442 190 I CB -0.026 37.919 38.000 -0.092 0.000 1.194 190 I HN 0.003 nan 8.210 nan 0.000 0.448 191 K N 0.400 120.743 120.400 -0.095 0.000 2.217 191 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 191 K C 1.578 178.116 176.600 -0.104 0.000 1.051 191 K CA 0.944 57.208 56.287 -0.038 0.000 0.952 191 K CB 0.225 32.778 32.500 0.088 0.000 0.736 191 K HN 0.304 nan 8.250 nan 0.000 0.453 192 E N -0.775 119.245 120.200 -0.300 0.000 2.290 192 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 192 E C 2.121 178.416 176.600 -0.507 0.000 0.938 192 E CA 0.465 56.601 56.400 -0.440 0.000 1.018 192 E CB -0.258 29.029 29.700 -0.689 0.000 1.042 192 E HN 0.247 nan 8.360 nan 0.000 0.483 193 G N 1.316 109.649 108.800 -0.779 0.000 2.448 193 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 193 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 193 G C 0.663 175.424 174.900 -0.231 0.000 1.127 193 G CA 1.010 45.844 45.100 -0.444 0.000 0.766 193 G HN 0.410 nan 8.290 nan 0.000 0.552 194 N N -1.403 117.165 118.700 -0.221 0.000 2.758 194 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 194 N C -0.101 175.357 175.510 -0.086 0.000 1.076 194 N CA 0.011 52.985 53.050 -0.127 0.000 0.696 194 N CB -1.222 37.207 38.487 -0.097 0.000 0.979 194 N HN 0.312 nan 8.380 nan 0.000 0.550 195 L N 0.443 121.614 121.223 -0.087 0.000 2.436 195 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 195 L C 1.122 177.972 176.870 -0.035 0.000 1.168 195 L CA -0.510 54.301 54.840 -0.047 0.000 0.815 195 L CB 0.876 42.916 42.059 -0.031 0.000 1.109 195 L HN 0.298 nan 8.230 nan 0.000 0.462 196 S N 1.300 116.990 115.700 -0.015 0.000 2.572 196 S HA 0.129 4.599 4.470 -0.000 0.000 0.279 196 S C -1.889 172.711 174.600 0.001 0.000 1.341 196 S CA -1.063 57.135 58.200 -0.004 0.000 1.043 196 S CB 0.826 64.032 63.200 0.011 0.000 0.887 196 S HN 0.421 nan 8.310 nan 0.000 0.516 197 P HA -0.044 nan 4.420 nan 0.000 0.216 197 P C 1.775 179.105 177.300 0.050 0.000 1.150 197 P CA 1.683 64.793 63.100 0.016 0.000 0.843 197 P CB -0.478 31.235 31.700 0.023 0.000 0.787 198 G N 0.247 109.088 108.800 0.068 0.000 2.476 198 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 198 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 198 G C 1.669 176.597 174.900 0.046 0.000 1.164 198 G CA 1.112 46.284 45.100 0.121 0.000 0.768 198 G HN 0.356 nan 8.290 nan 0.000 0.560 199 A N -0.227 122.597 122.820 0.007 0.000 1.930 199 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 199 A C 2.584 180.158 177.584 -0.017 0.000 1.175 199 A CA 1.744 53.761 52.037 -0.032 0.000 0.627 199 A CB -0.434 18.565 19.000 -0.001 0.000 0.815 199 A HN 0.272 nan 8.150 nan 0.000 0.443 200 V N 0.361 120.286 119.914 0.018 0.000 2.453 200 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 200 V C 2.044 178.230 176.094 0.154 0.000 1.048 200 V CA 2.078 64.418 62.300 0.067 0.000 1.049 200 V CB -0.687 31.103 31.823 -0.055 0.000 0.672 200 V HN 0.461 nan 8.190 nan 0.000 0.457 201 D N -0.502 119.955 120.400 0.095 0.000 2.178 201 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 201 D C 2.009 178.269 176.300 -0.066 0.000 0.980 201 D CA 1.356 55.440 54.000 0.140 0.000 0.842 201 D CB -0.145 40.801 40.800 0.244 0.000 0.948 201 D HN 0.369 nan 8.370 nan 0.000 0.472 202 M N -0.242 119.103 119.600 -0.424 0.000 2.156 202 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 202 M C 1.886 178.024 176.300 -0.269 0.000 1.067 202 M CA 1.045 55.843 55.300 -0.836 0.000 1.131 202 M CB 0.138 32.167 32.600 -0.953 0.000 1.368 202 M HN -0.087 nan 8.290 nan 0.000 0.416 203 I N -0.158 120.378 120.570 -0.057 0.000 2.353 203 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 203 I C 2.474 178.609 176.117 0.029 0.000 1.119 203 I CA 1.120 62.453 61.300 0.054 0.000 1.417 203 I CB -0.788 37.338 38.000 0.210 0.000 1.078 203 I HN 0.414 nan 8.210 nan 0.000 0.421 204 G N 0.619 109.478 108.800 0.098 0.000 2.459 204 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 204 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 204 G C 1.299 176.184 174.900 -0.024 0.000 1.183 204 G CA 1.154 46.212 45.100 -0.070 0.000 0.776 204 G HN 0.266 nan 8.290 nan 0.000 0.552 205 D N 0.127 120.556 120.400 0.049 0.000 2.123 205 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 205 D C 2.624 179.009 176.300 0.141 0.000 0.976 205 D CA 0.572 54.629 54.000 0.096 0.000 0.831 205 D CB -0.086 40.828 40.800 0.191 0.000 0.974 205 D HN 0.308 nan 8.370 nan 0.000 0.469 206 L N -0.480 120.824 121.223 0.135 0.000 2.408 206 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 206 L C 1.194 178.196 176.870 0.219 0.000 1.081 206 L CA 0.190 55.179 54.840 0.249 0.000 0.840 206 L CB 0.305 42.479 42.059 0.191 0.000 1.002 206 L HN -0.015 nan 8.230 nan 0.000 0.468 207 L N -0.490 120.780 121.223 0.078 0.000 2.667 207 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 207 L C 0.831 177.621 176.870 -0.133 0.000 1.138 207 L CA 0.324 55.140 54.840 -0.040 0.000 0.921 207 L CB -1.144 40.863 42.059 -0.087 0.000 1.180 207 L HN 0.320 nan 8.230 nan 0.000 0.487 208 N N 0.262 118.973 118.700 0.018 0.000 2.758 208 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 208 N C 0.704 176.073 175.510 -0.234 0.000 1.076 208 N CA 0.397 53.435 53.050 -0.019 0.000 0.696 208 N CB -0.041 38.241 38.487 -0.342 0.000 0.979 208 N HN 0.286 nan 8.380 nan 0.000 0.550 209 E N -0.104 119.909 120.200 -0.312 0.000 2.431 209 E HA -0.045 4.305 4.350 -0.000 0.000 0.200 209 E C 1.128 177.249 176.600 -0.798 0.000 0.995 209 E CA 0.316 56.398 56.400 -0.531 0.000 0.915 209 E CB -0.002 29.392 29.700 -0.509 0.000 0.930 209 E HN 0.552 nan 8.360 nan 0.000 0.496 210 D N 1.251 121.321 120.400 -0.550 0.000 2.116 210 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 210 D C 1.799 178.013 176.300 -0.144 0.000 0.998 210 D CA 2.000 55.777 54.000 -0.372 0.000 0.836 210 D CB 0.073 40.839 40.800 -0.056 0.000 0.951 210 D HN 0.079 nan 8.370 nan 0.000 0.449 211 S N -1.835 113.817 115.700 -0.080 0.000 2.631 211 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 211 S C 1.286 175.912 174.600 0.044 0.000 0.958 211 S CA 0.189 58.421 58.200 0.054 0.000 0.920 211 S CB 0.528 63.767 63.200 0.065 0.000 0.776 211 S HN 0.277 nan 8.310 nan 0.000 0.517 212 G N -0.221 108.511 108.800 -0.114 0.000 4.543 212 G HA2 0.336 4.296 3.960 -0.000 0.000 0.286 212 G HA3 0.336 4.296 3.960 -0.000 0.000 0.286 212 G C -0.039 174.777 174.900 -0.139 0.000 1.112 212 G CA -0.260 44.715 45.100 -0.208 0.000 0.870 212 G HN 0.338 nan 8.290 nan 0.000 0.540 213 Y N 0.434 120.729 120.300 -0.009 0.000 2.519 213 Y HA 0.064 4.614 4.550 -0.000 0.000 0.287 213 Y C 2.126 178.100 175.900 0.124 0.000 1.128 213 Y CA -0.388 57.765 58.100 0.088 0.000 1.282 213 Y CB 0.043 38.591 38.460 0.146 0.000 1.027 213 Y HN 0.611 nan 8.280 nan 0.000 0.551 214 Y N -1.458 119.011 120.300 0.282 0.000 2.500 214 Y HA 0.325 4.875 4.550 -0.000 0.000 0.270 214 Y C 0.850 176.863 175.900 0.188 0.000 1.134 214 Y CA -0.761 57.457 58.100 0.196 0.000 1.293 214 Y CB -1.158 37.380 38.460 0.130 0.000 1.063 214 Y HN -0.178 nan 8.280 nan 0.000 0.534 215 V N -0.459 119.270 119.914 -0.309 0.000 3.133 215 V HA 0.294 4.414 4.120 -0.000 0.000 0.305 215 V C 0.793 176.986 176.094 0.165 0.000 1.084 215 V CA -0.857 61.386 62.300 -0.094 0.000 1.089 215 V CB 1.123 32.858 31.823 -0.147 0.000 1.073 215 V HN 0.326 nan 8.190 nan 0.000 0.477 216 S N 1.364 117.215 115.700 0.252 0.000 2.573 216 S HA -0.025 4.444 4.470 -0.000 0.000 0.297 216 S C 0.446 175.261 174.600 0.359 0.000 1.280 216 S CA 0.265 58.673 58.200 0.347 0.000 1.061 216 S CB -0.539 62.940 63.200 0.466 0.000 0.812 216 S HN 0.949 nan 8.310 nan 0.000 0.500 217 F N 6.432 126.521 119.950 0.232 0.000 2.293 217 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 217 F C 1.518 177.378 175.800 0.101 0.000 1.086 217 F CA 0.921 59.022 58.000 0.167 0.000 1.375 217 F CB -0.236 38.858 39.000 0.157 0.000 1.045 217 F HN 0.647 nan 8.300 nan 0.000 0.516 218 I N 0.647 121.191 120.570 -0.044 0.000 2.248 218 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 218 I C 2.356 178.338 176.117 -0.226 0.000 1.107 218 I CA 1.192 62.355 61.300 -0.228 0.000 1.373 218 I CB -1.417 36.405 38.000 -0.297 0.000 1.055 218 I HN 0.217 nan 8.210 nan 0.000 0.418 219 E N 0.343 120.573 120.200 0.049 0.000 2.031 219 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 219 E C 2.335 178.924 176.600 -0.017 0.000 0.994 219 E CA 1.647 58.103 56.400 0.094 0.000 0.800 219 E CB -0.396 29.428 29.700 0.206 0.000 0.752 219 E HN 0.404 nan 8.360 nan 0.000 0.447 220 S N 0.577 116.249 115.700 -0.048 0.000 2.365 220 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 220 S C 2.173 176.733 174.600 -0.067 0.000 1.039 220 S CA 1.099 59.279 58.200 -0.033 0.000 1.033 220 S CB -0.251 63.028 63.200 0.132 0.000 0.887 220 S HN 0.179 nan 8.310 nan 0.000 0.447 221 L N 0.470 121.435 121.223 -0.429 0.000 2.093 221 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 221 L C 2.743 179.298 176.870 -0.525 0.000 1.085 221 L CA 1.426 55.994 54.840 -0.454 0.000 0.755 221 L CB -0.420 41.272 42.059 -0.610 0.000 0.904 221 L HN 0.294 nan 8.230 nan 0.000 0.435 222 K N -0.946 119.145 120.400 -0.516 0.000 1.985 222 K HA -0.245 4.074 4.320 -0.000 0.000 0.210 222 K C 2.179 178.685 176.600 -0.156 0.000 1.047 222 K CA 1.521 57.527 56.287 -0.469 0.000 0.932 222 K CB -0.492 31.821 32.500 -0.311 0.000 0.716 222 K HN 0.334 nan 8.250 nan 0.000 0.439 223 H N 1.380 120.428 119.070 -0.037 0.000 2.304 223 H HA -0.272 4.284 4.556 -0.000 0.000 0.287 223 H C 1.713 177.106 175.328 0.107 0.000 1.112 223 H CA 2.533 58.666 56.048 0.142 0.000 1.200 223 H CB -0.265 29.609 29.762 0.187 0.000 1.349 223 H HN 0.281 nan 8.280 nan 0.000 0.477 224 D N -0.063 120.344 120.400 0.012 0.000 2.097 224 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 224 D C 2.055 178.382 176.300 0.045 0.000 0.989 224 D CA 1.633 55.633 54.000 0.001 0.000 0.827 224 D CB -0.597 40.384 40.800 0.302 0.000 0.966 224 D HN 0.521 nan 8.370 nan 0.000 0.456 225 D N -1.090 119.308 120.400 -0.003 0.000 2.271 225 D HA -0.153 4.487 4.640 -0.000 0.000 0.207 225 D C 1.653 177.923 176.300 -0.050 0.000 0.983 225 D CA 0.988 55.013 54.000 0.042 0.000 0.878 225 D CB 0.073 40.779 40.800 -0.156 0.000 0.920 225 D HN 0.250 nan 8.370 nan 0.000 0.479 226 I N -0.931 119.507 120.570 -0.221 0.000 2.499 226 I HA -0.032 4.138 4.170 -0.000 0.000 0.243 226 I C 2.022 177.976 176.117 -0.273 0.000 1.085 226 I CA 0.619 61.667 61.300 -0.420 0.000 1.422 226 I CB -1.558 36.001 38.000 -0.736 0.000 1.165 226 I HN 0.040 nan 8.210 nan 0.000 0.440 227 F N 1.601 121.459 119.950 -0.153 0.000 2.186 227 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 227 F C 2.540 178.261 175.800 -0.132 0.000 1.090 227 F CA 1.240 59.176 58.000 -0.107 0.000 1.307 227 F CB -0.183 38.590 39.000 -0.377 0.000 1.019 227 F HN 0.031 nan 8.300 nan 0.000 0.489 228 A N -2.036 120.723 122.820 -0.101 0.000 2.195 228 A HA 0.047 4.367 4.320 -0.000 0.000 0.210 228 A C 1.136 178.385 177.584 -0.560 0.000 1.165 228 A CA 0.566 52.399 52.037 -0.340 0.000 0.806 228 A CB -0.569 18.136 19.000 -0.491 0.000 0.847 228 A HN 0.485 nan 8.150 nan 0.000 0.482 229 Y N -0.954 119.351 120.300 0.008 0.000 2.526 229 Y HA 0.252 4.801 4.550 -0.000 0.000 0.265 229 Y C 0.836 176.696 175.900 -0.066 0.000 1.092 229 Y CA -0.249 57.838 58.100 -0.022 0.000 1.277 229 Y CB 0.354 38.794 38.460 -0.034 0.000 1.228 229 Y HN 0.254 nan 8.280 nan 0.000 0.507 230 E N 2.511 122.704 120.200 -0.012 0.000 2.360 230 E HA 0.068 4.418 4.350 -0.000 0.000 0.269 230 E C 0.255 176.842 176.600 -0.022 0.000 1.022 230 E CA -0.031 56.276 56.400 -0.154 0.000 0.887 230 E CB 0.546 29.962 29.700 -0.473 0.000 0.990 230 E HN 0.408 nan 8.360 nan 0.000 0.426 231 K N 2.658 123.040 120.400 -0.031 0.000 2.469 231 K HA 0.310 4.630 4.320 -0.000 0.000 0.204 231 K C 0.042 176.704 176.600 0.104 0.000 1.047 231 K CA -0.600 55.734 56.287 0.080 0.000 1.072 231 K CB 0.690 33.227 32.500 0.062 0.000 0.863 231 K HN 0.115 nan 8.250 nan 0.000 0.530 232 R N 0.982 121.477 120.500 -0.007 0.000 2.515 232 R HA 0.421 4.760 4.340 -0.000 0.000 0.291 232 R C -1.984 174.247 176.300 -0.116 0.000 1.046 232 R CA -0.548 55.571 56.100 0.032 0.000 0.914 232 R CB 0.526 30.813 30.300 -0.020 0.000 1.191 232 R HN 0.006 nan 8.270 nan 0.000 0.435 233 F N 1.491 121.485 119.950 0.073 0.000 2.579 233 F HA 0.596 5.123 4.527 -0.000 0.000 0.324 233 F C -0.045 175.844 175.800 0.148 0.000 1.058 233 F CA -0.456 57.590 58.000 0.077 0.000 0.944 233 F CB 2.294 41.377 39.000 0.139 0.000 1.245 233 F HN 0.354 nan 8.300 nan 0.000 0.477 234 D N 0.189 120.776 120.400 0.311 0.000 2.661 234 D HA 0.289 4.929 4.640 -0.000 0.000 0.228 234 D C -1.225 175.225 176.300 0.249 0.000 1.183 234 D CA -0.514 53.643 54.000 0.262 0.000 0.844 234 D CB 2.773 43.668 40.800 0.157 0.000 1.555 234 D HN 0.677 nan 8.370 nan 0.000 0.453 235 E N 0.207 120.571 120.200 0.273 0.000 2.263 235 E HA 0.605 4.955 4.350 -0.000 0.000 0.264 235 E C -0.521 176.185 176.600 0.176 0.000 0.923 235 E CA -0.849 55.699 56.400 0.246 0.000 0.802 235 E CB 1.913 31.842 29.700 0.382 0.000 1.228 235 E HN 0.283 nan 8.360 nan 0.000 0.417 236 I N 2.225 122.870 120.570 0.125 0.000 2.325 236 I HA 0.104 4.274 4.170 -0.000 0.000 0.291 236 I C -0.146 176.001 176.117 0.049 0.000 1.019 236 I CA -1.108 60.238 61.300 0.076 0.000 1.302 236 I CB 1.339 39.363 38.000 0.040 0.000 1.401 236 I HN 0.382 nan 8.210 nan 0.000 0.485 237 V N 6.398 126.350 119.914 0.063 0.000 2.557 237 V HA 0.114 4.233 4.120 -0.000 0.000 0.301 237 V C 1.316 177.418 176.094 0.013 0.000 1.026 237 V CA 1.135 63.472 62.300 0.062 0.000 1.137 237 V CB 0.129 31.997 31.823 0.076 0.000 0.917 237 V HN 1.191 nan 8.190 nan 0.000 0.484 238 G N 2.929 111.746 108.800 0.028 0.000 2.175 238 G HA2 0.207 4.166 3.960 -0.000 0.000 0.244 238 G HA3 0.207 4.166 3.960 -0.000 0.000 0.244 238 G C 0.692 175.237 174.900 -0.591 0.000 0.982 238 G CA -0.142 44.916 45.100 -0.070 0.000 0.641 238 G HN 2.512 nan 8.290 nan 0.000 0.527 239 G N -1.521 106.821 108.800 -0.763 0.000 2.885 239 G HA2 0.272 4.232 3.960 -0.000 0.000 0.685 239 G HA3 0.272 4.232 3.960 -0.000 0.000 0.685 239 G C 0.533 175.261 174.900 -0.288 0.000 1.216 239 G CA 0.278 44.892 45.100 -0.810 0.000 0.790 239 G HN 0.630 nan 8.290 nan 0.000 0.631 240 M N 1.369 120.882 119.600 -0.145 0.000 2.279 240 M HA -0.070 4.409 4.480 -0.000 0.000 0.264 240 M C 2.289 178.555 176.300 -0.057 0.000 1.062 240 M CA 2.218 57.491 55.300 -0.046 0.000 1.099 240 M CB -0.919 31.687 32.600 0.010 0.000 1.394 240 M HN 0.857 nan 8.290 nan 0.000 0.426 241 D N -0.237 120.111 120.400 -0.086 0.000 2.351 241 D HA -0.192 4.447 4.640 -0.000 0.000 0.216 241 D C 1.591 177.841 176.300 -0.083 0.000 0.968 241 D CA 0.992 54.947 54.000 -0.075 0.000 0.899 241 D CB -0.463 40.291 40.800 -0.076 0.000 0.907 241 D HN 0.434 nan 8.370 nan 0.000 0.514 242 Q N -0.677 119.069 119.800 -0.090 0.000 2.167 242 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 242 Q C 2.074 178.020 176.000 -0.090 0.000 0.970 242 Q CA 0.781 56.536 55.803 -0.079 0.000 0.855 242 Q CB -0.118 28.582 28.738 -0.063 0.000 0.911 242 Q HN 0.328 nan 8.270 nan 0.000 0.438 243 L N 1.517 122.701 121.223 -0.064 0.000 1.961 243 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 243 L C -1.059 175.703 176.870 -0.180 0.000 1.072 243 L CA 1.967 56.760 54.840 -0.080 0.000 0.749 243 L CB -1.286 40.777 42.059 0.007 0.000 0.889 243 L HN 0.068 nan 8.230 nan 0.000 0.432 244 P HA -0.123 nan 4.420 nan 0.000 0.218 244 P C 1.531 178.784 177.300 -0.078 0.000 1.148 244 P CA 1.786 64.822 63.100 -0.107 0.000 0.822 244 P CB -0.290 31.372 31.700 -0.064 0.000 0.784 245 T N -0.382 114.129 114.554 -0.071 0.000 2.737 245 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 245 T C 2.121 176.769 174.700 -0.087 0.000 1.038 245 T CA 1.707 63.809 62.100 0.004 0.000 1.144 245 T CB -0.679 68.179 68.868 -0.018 0.000 0.866 245 T HN 0.129 nan 8.240 nan 0.000 0.434 246 S N 0.951 116.484 115.700 -0.278 0.000 2.382 246 S HA 0.021 4.490 4.470 -0.000 0.000 0.228 246 S C 2.017 176.178 174.600 -0.731 0.000 1.027 246 S CA 0.990 58.905 58.200 -0.476 0.000 0.991 246 S CB -0.301 62.532 63.200 -0.611 0.000 0.823 246 S HN 0.413 nan 8.310 nan 0.000 0.469 247 M N -0.033 119.051 119.600 -0.859 0.000 2.254 247 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 247 M C 1.986 178.206 176.300 -0.134 0.000 1.066 247 M CA 1.320 56.226 55.300 -0.656 0.000 1.123 247 M CB -0.177 32.098 32.600 -0.541 0.000 1.388 247 M HN 0.454 nan 8.290 nan 0.000 0.425 248 Y N 0.923 121.124 120.300 -0.164 0.000 2.163 248 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 248 Y C 2.082 177.978 175.900 -0.006 0.000 1.136 248 Y CA 1.761 59.836 58.100 -0.042 0.000 1.147 248 Y CB -0.603 37.868 38.460 0.019 0.000 0.987 248 Y HN 0.125 nan 8.280 nan 0.000 0.509 249 R N 0.212 120.416 120.500 -0.493 0.000 2.170 249 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 249 R C 2.314 178.452 176.300 -0.269 0.000 1.145 249 R CA 1.203 57.013 56.100 -0.483 0.000 0.984 249 R CB -0.558 29.614 30.300 -0.214 0.000 0.869 249 R HN 0.505 nan 8.270 nan 0.000 0.455 250 A N 0.781 123.535 122.820 -0.109 0.000 2.167 250 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 250 A C 1.583 179.180 177.584 0.022 0.000 1.151 250 A CA 0.649 52.728 52.037 0.070 0.000 0.735 250 A CB -0.116 19.112 19.000 0.380 0.000 0.802 250 A HN 0.441 nan 8.150 nan 0.000 0.467 251 I N -4.467 116.074 120.570 -0.048 0.000 3.621 251 I HA 0.354 4.523 4.170 -0.000 0.000 0.325 251 I C 0.961 177.014 176.117 -0.106 0.000 1.554 251 I CA 0.054 61.327 61.300 -0.045 0.000 1.053 251 I CB 0.094 38.108 38.000 0.024 0.000 1.302 251 I HN 0.134 nan 8.210 nan 0.000 0.518 252 E N 2.297 122.349 120.200 -0.247 0.000 2.113 252 E HA -0.283 4.067 4.350 -0.000 0.000 0.210 252 E C 1.654 178.220 176.600 -0.056 0.000 1.040 252 E CA 2.300 58.511 56.400 -0.315 0.000 0.847 252 E CB 0.126 29.644 29.700 -0.302 0.000 0.755 252 E HN 0.508 nan 8.360 nan 0.000 0.459 253 E N -0.236 119.938 120.200 -0.045 0.000 2.478 253 E HA -0.083 4.266 4.350 -0.000 0.000 0.198 253 E C 1.167 177.762 176.600 -0.008 0.000 1.046 253 E CA 0.603 56.998 56.400 -0.009 0.000 0.870 253 E CB 0.159 29.852 29.700 -0.012 0.000 0.818 253 E HN 0.354 nan 8.360 nan 0.000 0.527 254 K N 0.160 120.550 120.400 -0.016 0.000 2.358 254 K HA 0.145 4.464 4.320 -0.000 0.000 0.197 254 K C 0.137 176.703 176.600 -0.057 0.000 1.025 254 K CA 0.038 56.312 56.287 -0.020 0.000 1.104 254 K CB 1.338 33.832 32.500 -0.009 0.000 0.855 254 K HN -0.144 nan 8.250 nan 0.000 0.531 255 V N 2.162 122.036 119.914 -0.066 0.000 2.370 255 V HA 0.213 4.333 4.120 -0.000 0.000 0.283 255 V C -0.417 175.459 176.094 -0.364 0.000 1.023 255 V CA -0.848 61.316 62.300 -0.226 0.000 0.857 255 V CB 1.248 32.970 31.823 -0.168 0.000 0.985 255 V HN 0.009 nan 8.190 nan 0.000 0.443 256 K N 4.470 124.629 120.400 -0.401 0.000 2.263 256 K HA 0.601 4.921 4.320 -0.000 0.000 0.272 256 K C -0.834 175.524 176.600 -0.403 0.000 1.033 256 K CA -0.081 56.023 56.287 -0.304 0.000 0.884 256 K CB 0.888 33.245 32.500 -0.239 0.000 1.107 256 K HN 0.424 nan 8.250 nan 0.000 0.460 257 F N 1.824 121.740 119.950 -0.057 0.000 2.380 257 F HA 0.221 4.748 4.527 -0.001 0.000 0.321 257 F C 1.016 176.796 175.800 -0.033 0.000 1.103 257 F CA -0.616 57.334 58.000 -0.082 0.000 1.067 257 F CB 0.658 39.593 39.000 -0.108 0.000 1.265 257 F HN 0.584 nan 8.300 nan 0.000 0.517 258 N N -0.218 118.599 118.700 0.195 0.000 2.721 258 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 258 N C -0.750 174.841 175.510 0.136 0.000 1.072 258 N CA 0.775 53.907 53.050 0.138 0.000 0.710 258 N CB -1.226 37.336 38.487 0.125 0.000 0.993 258 N HN 0.578 nan 8.380 nan 0.000 0.547 259 A N 0.867 123.744 122.820 0.096 0.000 2.511 259 A HA 0.398 4.718 4.320 -0.000 0.000 0.340 259 A C 0.527 178.175 177.584 0.107 0.000 1.396 259 A CA -0.659 51.453 52.037 0.125 0.000 0.887 259 A CB 0.501 19.450 19.000 -0.084 0.000 1.145 259 A HN 0.325 nan 8.150 nan 0.000 0.497 260 R N 2.694 123.290 120.500 0.160 0.000 2.267 260 R HA 0.429 4.768 4.340 -0.000 0.000 0.319 260 R C -1.065 175.314 176.300 0.131 0.000 1.067 260 R CA -0.187 55.991 56.100 0.130 0.000 0.936 260 R CB 0.563 30.936 30.300 0.121 0.000 1.006 260 R HN 0.348 nan 8.270 nan 0.000 0.452 261 V N 8.020 127.985 119.914 0.085 0.000 2.455 261 V HA 0.077 4.197 4.120 -0.000 0.000 0.273 261 V C 1.249 177.351 176.094 0.013 0.000 1.045 261 V CA 0.025 62.362 62.300 0.061 0.000 0.976 261 V CB 0.965 32.794 31.823 0.010 0.000 0.993 261 V HN 0.853 nan 8.190 nan 0.000 0.475 262 I N 1.593 122.161 120.570 -0.003 0.000 3.883 262 I HA 0.466 4.635 4.170 -0.000 0.000 0.305 262 I C 0.775 176.828 176.117 -0.106 0.000 1.247 262 I CA 0.378 61.652 61.300 -0.043 0.000 1.350 262 I CB 0.330 38.318 38.000 -0.021 0.000 1.194 262 I HN 0.408 nan 8.210 nan 0.000 0.441 263 K N 1.654 121.986 120.400 -0.113 0.000 2.469 263 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 263 K C -1.755 174.734 176.600 -0.184 0.000 0.939 263 K CA -0.732 55.452 56.287 -0.171 0.000 0.812 263 K CB 3.138 35.580 32.500 -0.097 0.000 1.301 263 K HN 0.100 nan 8.250 nan 0.000 0.433 264 I N 4.146 124.549 120.570 -0.279 0.000 2.447 264 I HA 0.187 4.356 4.170 -0.000 0.000 0.287 264 I C -0.414 175.678 176.117 -0.042 0.000 1.023 264 I CA -0.585 60.626 61.300 -0.148 0.000 1.083 264 I CB 1.998 39.908 38.000 -0.150 0.000 1.245 264 I HN 0.539 nan 8.210 nan 0.000 0.434 265 Q N 6.784 126.588 119.800 0.006 0.000 2.351 265 Q HA 0.732 5.071 4.340 -0.000 0.000 0.273 265 Q C -1.470 174.560 176.000 0.050 0.000 1.077 265 Q CA -0.941 54.888 55.803 0.043 0.000 0.843 265 Q CB 2.795 31.549 28.738 0.027 0.000 1.367 265 Q HN 0.667 nan 8.270 nan 0.000 0.449 266 Q N 0.665 120.501 119.800 0.058 0.000 2.462 266 Q HA 0.582 4.922 4.340 -0.000 0.000 0.285 266 Q C -1.605 174.416 176.000 0.034 0.000 1.035 266 Q CA -0.860 54.969 55.803 0.043 0.000 0.799 266 Q CB 1.763 30.536 28.738 0.059 0.000 1.452 266 Q HN 0.834 nan 8.270 nan 0.000 0.404 267 N N 0.019 118.729 118.700 0.018 0.000 3.343 267 N HA 0.522 5.262 4.740 -0.000 0.000 0.330 267 N C 0.273 175.788 175.510 0.008 0.000 1.560 267 N CA -0.263 52.796 53.050 0.016 0.000 0.752 267 N CB 0.230 38.724 38.487 0.012 0.000 1.863 267 N HN 0.615 nan 8.380 nan 0.000 0.636 268 A N -0.704 122.122 122.820 0.009 0.000 2.032 268 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 268 A C 1.106 178.685 177.584 -0.008 0.000 1.165 268 A CA 2.338 54.380 52.037 0.009 0.000 0.645 268 A CB -1.316 17.692 19.000 0.014 0.000 0.807 268 A HN 0.875 nan 8.150 nan 0.000 0.453 269 N N -3.147 115.539 118.700 -0.022 0.000 2.159 269 N HA 0.235 4.974 4.740 -0.000 0.000 0.217 269 N C 0.018 175.481 175.510 -0.078 0.000 1.223 269 N CA 0.023 53.046 53.050 -0.045 0.000 0.896 269 N CB 0.343 38.817 38.487 -0.022 0.000 1.064 269 N HN 0.481 nan 8.380 nan 0.000 0.518 270 Q N -0.398 119.360 119.800 -0.071 0.000 2.633 270 Q HA 0.506 4.846 4.340 -0.000 0.000 0.289 270 Q C -2.155 173.816 176.000 -0.048 0.000 0.940 270 Q CA -0.834 54.927 55.803 -0.068 0.000 0.785 270 Q CB 2.502 31.222 28.738 -0.030 0.000 1.467 270 Q HN -0.016 nan 8.270 nan 0.000 0.401 271 V N 1.171 121.060 119.914 -0.042 0.000 2.709 271 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 271 V C -1.034 175.058 176.094 -0.002 0.000 1.062 271 V CA -0.361 61.931 62.300 -0.013 0.000 0.901 271 V CB 2.380 34.193 31.823 -0.016 0.000 1.003 271 V HN 0.839 nan 8.190 nan 0.000 0.425 272 T N 4.074 118.634 114.554 0.010 0.000 2.792 272 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 272 T C -0.567 174.142 174.700 0.015 0.000 0.990 272 T CA -0.391 61.720 62.100 0.018 0.000 0.960 272 T CB 1.535 70.413 68.868 0.017 0.000 0.939 272 T HN 0.325 nan 8.240 nan 0.000 0.439 273 V N 4.199 124.133 119.914 0.034 0.000 2.347 273 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 273 V C 0.429 176.580 176.094 0.095 0.000 1.021 273 V CA -0.733 61.590 62.300 0.039 0.000 0.847 273 V CB 1.307 33.148 31.823 0.029 0.000 0.990 273 V HN 0.973 nan 8.190 nan 0.000 0.444 274 T N 6.300 120.881 114.554 0.045 0.000 2.749 274 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 274 T C -0.522 174.234 174.700 0.095 0.000 0.936 274 T CA -0.029 62.090 62.100 0.031 0.000 1.060 274 T CB 0.164 69.018 68.868 -0.024 0.000 0.904 274 T HN 0.687 nan 8.240 nan 0.000 0.500 275 Y N 0.953 121.238 120.300 -0.025 0.000 2.634 275 Y HA 0.752 5.302 4.550 -0.000 0.000 0.340 275 Y C -0.736 175.160 175.900 -0.008 0.000 1.058 275 Y CA -1.566 56.523 58.100 -0.018 0.000 1.081 275 Y CB 1.853 40.304 38.460 -0.016 0.000 1.295 275 Y HN 0.513 nan 8.280 nan 0.000 0.487 276 Q N 1.980 121.845 119.800 0.109 0.000 2.296 276 Q HA 0.394 4.733 4.340 -0.000 0.000 0.254 276 Q C -1.511 174.552 176.000 0.105 0.000 0.936 276 Q CA -0.655 55.149 55.803 0.002 0.000 0.834 276 Q CB 1.863 30.603 28.738 0.005 0.000 1.340 276 Q HN 0.962 nan 8.270 nan 0.000 0.428 277 T N 1.256 115.856 114.554 0.077 0.000 2.882 277 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 277 T C -2.410 172.321 174.700 0.052 0.000 1.014 277 T CA -1.659 60.499 62.100 0.097 0.000 1.049 277 T CB 0.593 69.522 68.868 0.101 0.000 1.001 277 T HN 0.385 nan 8.240 nan 0.000 0.525 278 P HA 0.132 nan 4.420 nan 0.000 0.261 278 P C 0.458 177.769 177.300 0.020 0.000 1.203 278 P CA 0.252 63.374 63.100 0.037 0.000 0.767 278 P CB -0.406 31.318 31.700 0.040 0.000 0.785 279 E N 1.936 122.141 120.200 0.009 0.000 2.604 279 E HA -0.345 4.005 4.350 -0.000 0.000 0.255 279 E C -0.724 175.874 176.600 -0.004 0.000 1.164 279 E CA 0.552 56.952 56.400 -0.000 0.000 0.737 279 E CB -2.189 27.512 29.700 0.002 0.000 1.317 279 E HN 0.398 nan 8.360 nan 0.000 0.417 280 K N 1.135 121.531 120.400 -0.006 0.000 2.391 280 K HA -0.193 4.127 4.320 -0.000 0.000 0.246 280 K C -0.304 176.273 176.600 -0.039 0.000 1.053 280 K CA 1.524 57.799 56.287 -0.021 0.000 1.119 280 K CB 0.044 32.534 32.500 -0.018 0.000 0.738 280 K HN 0.240 nan 8.250 nan 0.000 0.458 281 D N 2.613 122.984 120.400 -0.049 0.000 2.417 281 D HA -0.014 4.625 4.640 -0.000 0.000 0.250 281 D C 0.028 176.262 176.300 -0.111 0.000 1.166 281 D CA 0.136 54.096 54.000 -0.065 0.000 0.881 281 D CB 0.527 41.292 40.800 -0.057 0.000 1.164 281 D HN 0.432 nan 8.370 nan 0.000 0.467 282 T N 0.932 115.416 114.554 -0.115 0.000 2.819 282 T HA 0.025 4.374 4.350 -0.000 0.000 0.282 282 T C 0.576 175.133 174.700 -0.239 0.000 1.013 282 T CA -0.076 61.919 62.100 -0.175 0.000 1.159 282 T CB 0.234 69.034 68.868 -0.113 0.000 1.007 282 T HN 0.071 nan 8.240 nan 0.000 0.514 283 S N 1.911 117.339 115.700 -0.453 0.000 2.578 283 S HA 0.509 4.979 4.470 -0.000 0.000 0.283 283 S C 0.234 174.647 174.600 -0.310 0.000 1.195 283 S CA -0.898 57.037 58.200 -0.440 0.000 1.050 283 S CB 1.130 63.931 63.200 -0.665 0.000 1.012 283 S HN 0.728 nan 8.310 nan 0.000 0.511 284 S N 2.591 118.225 115.700 -0.111 0.000 2.438 284 S HA 0.306 4.776 4.470 -0.000 0.000 0.316 284 S C -0.318 174.340 174.600 0.096 0.000 1.084 284 S CA -0.709 57.493 58.200 0.003 0.000 1.107 284 S CB 0.176 63.374 63.200 -0.003 0.000 0.981 284 S HN 0.670 nan 8.310 nan 0.000 0.466 285 N N 2.438 121.253 118.700 0.193 0.000 2.422 285 N HA 0.277 5.017 4.740 -0.000 0.000 0.266 285 N C -0.129 175.454 175.510 0.122 0.000 1.007 285 N CA -0.348 52.819 53.050 0.196 0.000 0.941 285 N CB 0.789 39.418 38.487 0.236 0.000 1.115 285 N HN 0.572 nan 8.380 nan 0.000 0.492 286 T N 0.443 115.071 114.554 0.123 0.000 2.889 286 T HA 0.736 5.086 4.350 -0.000 0.000 0.291 286 T C -0.005 174.781 174.700 0.143 0.000 0.995 286 T CA -0.677 61.480 62.100 0.094 0.000 1.092 286 T CB 1.747 70.662 68.868 0.079 0.000 0.954 286 T HN 0.454 nan 8.240 nan 0.000 0.506 287 A N 1.639 124.484 122.820 0.041 0.000 2.568 287 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 287 A C 0.392 177.932 177.584 -0.074 0.000 1.159 287 A CA -0.734 51.291 52.037 -0.020 0.000 0.679 287 A CB 0.782 19.597 19.000 -0.309 0.000 1.285 287 A HN 0.747 nan 8.150 nan 0.000 0.428 288 D N -1.272 119.056 120.400 -0.121 0.000 2.240 288 D HA 0.156 4.796 4.640 -0.000 0.000 0.206 288 D C -0.772 175.135 176.300 -0.656 0.000 0.963 288 D CA 1.862 55.652 54.000 -0.351 0.000 0.863 288 D CB 0.215 40.864 40.800 -0.251 0.000 0.973 288 D HN 0.431 nan 8.370 nan 0.000 0.501 289 Y N -0.653 119.621 120.300 -0.043 0.000 2.544 289 Y HA 0.312 4.862 4.550 -0.000 0.000 0.342 289 Y C -0.423 175.439 175.900 -0.064 0.000 1.062 289 Y CA -1.155 56.938 58.100 -0.012 0.000 1.023 289 Y CB 1.851 40.270 38.460 -0.068 0.000 1.308 289 Y HN -0.392 nan 8.280 nan 0.000 0.457 290 V N 2.658 122.664 119.914 0.153 0.000 2.628 290 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 290 V C -0.500 175.632 176.094 0.062 0.000 1.045 290 V CA -1.018 61.307 62.300 0.041 0.000 0.905 290 V CB 2.108 33.938 31.823 0.012 0.000 0.997 290 V HN 0.607 nan 8.190 nan 0.000 0.436 291 I N 2.950 123.507 120.570 -0.021 0.000 2.382 291 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 291 I C -0.514 175.554 176.117 -0.082 0.000 1.002 291 I CA -0.816 60.458 61.300 -0.043 0.000 1.135 291 I CB 1.909 39.880 38.000 -0.048 0.000 1.288 291 I HN 0.324 nan 8.210 nan 0.000 0.448 292 V N 5.701 125.512 119.914 -0.173 0.000 2.408 292 V HA 0.076 4.196 4.120 -0.000 0.000 0.267 292 V C 0.247 176.359 176.094 0.030 0.000 1.047 292 V CA -0.070 62.180 62.300 -0.084 0.000 0.937 292 V CB 0.971 32.707 31.823 -0.146 0.000 0.999 292 V HN 0.929 nan 8.190 nan 0.000 0.472 293 C N 3.755 123.091 119.300 0.060 0.000 2.778 293 C HA 0.317 4.777 4.460 -0.000 0.000 0.252 293 C C 1.307 176.369 174.990 0.121 0.000 1.693 293 C CA -0.360 58.704 59.018 0.077 0.000 1.724 293 C CB -1.078 26.671 27.740 0.015 0.000 3.153 293 C HN 0.967 nan 8.230 nan 0.000 0.493 294 T N -1.281 113.388 114.554 0.192 0.000 2.888 294 T HA 0.559 4.908 4.350 -0.000 0.000 0.283 294 T C 0.569 175.452 174.700 0.305 0.000 1.013 294 T CA 0.048 62.264 62.100 0.193 0.000 0.938 294 T CB 0.675 69.641 68.868 0.164 0.000 1.298 294 T HN 0.389 nan 8.240 nan 0.000 0.580 295 T N -0.647 114.035 114.554 0.214 0.000 2.698 295 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 295 T C 1.686 176.391 174.700 0.009 0.000 1.007 295 T CA -0.149 62.075 62.100 0.205 0.000 0.980 295 T CB 0.209 69.091 68.868 0.024 0.000 1.036 295 T HN 0.810 nan 8.240 nan 0.000 0.526 296 S N 0.271 115.745 115.700 -0.376 0.000 2.387 296 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 296 S C 2.014 176.486 174.600 -0.212 0.000 1.026 296 S CA 0.121 57.934 58.200 -0.645 0.000 0.972 296 S CB -0.452 62.219 63.200 -0.882 0.000 0.814 296 S HN 0.656 nan 8.310 nan 0.000 0.477 297 R N 1.719 122.121 120.500 -0.163 0.000 2.066 297 R HA 0.131 4.471 4.340 -0.000 0.000 0.232 297 R C 2.805 179.074 176.300 -0.051 0.000 1.131 297 R CA 1.195 57.224 56.100 -0.119 0.000 0.955 297 R CB -0.966 29.218 30.300 -0.193 0.000 0.851 297 R HN 0.537 nan 8.270 nan 0.000 0.432 298 A N 1.543 124.344 122.820 -0.032 0.000 1.948 298 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 298 A C 2.361 180.000 177.584 0.091 0.000 1.177 298 A CA 1.945 54.004 52.037 0.037 0.000 0.636 298 A CB -0.518 18.525 19.000 0.071 0.000 0.815 298 A HN 0.415 nan 8.150 nan 0.000 0.449 299 A N -0.575 122.321 122.820 0.128 0.000 1.970 299 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 299 A C 2.143 179.914 177.584 0.313 0.000 1.170 299 A CA 1.426 53.623 52.037 0.268 0.000 0.645 299 A CB -0.393 18.823 19.000 0.360 0.000 0.816 299 A HN 0.550 nan 8.150 nan 0.000 0.447 300 R N -0.410 120.189 120.500 0.165 0.000 2.237 300 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 300 R C 2.039 178.416 176.300 0.129 0.000 1.080 300 R CA 0.910 57.099 56.100 0.149 0.000 0.995 300 R CB -0.233 30.093 30.300 0.044 0.000 0.875 300 R HN 0.390 nan 8.270 nan 0.000 0.462 301 R N 0.169 120.723 120.500 0.091 0.000 2.189 301 R HA 0.065 4.405 4.340 -0.000 0.000 0.218 301 R C 0.218 176.529 176.300 0.018 0.000 1.074 301 R CA 0.492 56.619 56.100 0.045 0.000 0.991 301 R CB -0.032 30.284 30.300 0.026 0.000 0.883 301 R HN 0.219 nan 8.270 nan 0.000 0.457 302 I N 1.610 122.184 120.570 0.006 0.000 2.474 302 I HA 0.015 4.185 4.170 -0.000 0.000 0.287 302 I C 0.616 176.578 176.117 -0.258 0.000 1.048 302 I CA 0.066 61.249 61.300 -0.195 0.000 1.383 302 I CB 0.957 38.724 38.000 -0.388 0.000 1.412 302 I HN -0.067 nan 8.210 nan 0.000 0.531 303 Q N 5.028 124.678 119.800 -0.250 0.000 2.288 303 Q HA 0.310 4.650 4.340 -0.000 0.000 0.258 303 Q C -1.348 174.457 176.000 -0.325 0.000 0.957 303 Q CA -0.172 55.540 55.803 -0.152 0.000 0.919 303 Q CB 0.861 29.558 28.738 -0.068 0.000 1.185 303 Q HN 0.383 nan 8.270 nan 0.000 0.408 304 F N 2.098 122.079 119.950 0.051 0.000 2.415 304 F HA 0.300 4.827 4.527 -0.000 0.000 0.348 304 F C 0.260 176.086 175.800 0.043 0.000 1.119 304 F CA -0.580 57.454 58.000 0.057 0.000 1.069 304 F CB 1.286 40.338 39.000 0.086 0.000 1.124 304 F HN 0.355 nan 8.300 nan 0.000 0.472 305 E N 4.989 125.291 120.200 0.169 0.000 2.191 305 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 305 E C -2.494 174.173 176.600 0.112 0.000 0.881 305 E CA -2.299 54.170 56.400 0.115 0.000 0.757 305 E CB 1.803 31.540 29.700 0.061 0.000 1.147 305 E HN 0.215 nan 8.360 nan 0.000 0.414 306 P HA 0.060 nan 4.420 nan 0.000 0.271 306 P C -2.454 174.927 177.300 0.136 0.000 1.233 306 P CA -1.235 61.920 63.100 0.093 0.000 0.789 306 P CB -0.385 31.354 31.700 0.066 0.000 0.951 307 P HA 0.064 nan 4.420 nan 0.000 0.270 307 P C 0.128 177.476 177.300 0.081 0.000 1.223 307 P CA 0.133 63.318 63.100 0.141 0.000 0.785 307 P CB 0.438 32.193 31.700 0.093 0.000 0.923 308 L N 2.214 123.448 121.223 0.018 0.000 2.483 308 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 308 L C -1.513 175.326 176.870 -0.052 0.000 1.220 308 L CA -1.696 53.088 54.840 -0.094 0.000 0.833 308 L CB -0.674 41.220 42.059 -0.275 0.000 1.102 308 L HN 0.300 nan 8.230 nan 0.000 0.490 309 P HA 0.078 nan 4.420 nan 0.000 0.269 309 P C -2.310 174.971 177.300 -0.031 0.000 1.209 309 P CA -1.355 61.726 63.100 -0.032 0.000 0.776 309 P CB 0.171 31.853 31.700 -0.031 0.000 0.876 310 P HA -0.186 nan 4.420 nan 0.000 0.216 310 P C 1.383 178.711 177.300 0.046 0.000 1.150 310 P CA 1.924 65.030 63.100 0.010 0.000 0.843 310 P CB -0.135 31.570 31.700 0.008 0.000 0.787 311 K N 0.416 120.850 120.400 0.057 0.000 2.063 311 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 311 K C 2.050 178.697 176.600 0.078 0.000 1.048 311 K CA 1.556 57.919 56.287 0.127 0.000 0.928 311 K CB -0.739 31.822 32.500 0.102 0.000 0.713 311 K HN 0.262 nan 8.250 nan 0.000 0.442 312 K N 1.655 122.032 120.400 -0.039 0.000 2.057 312 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 312 K C 2.217 178.701 176.600 -0.193 0.000 1.050 312 K CA 1.137 57.326 56.287 -0.163 0.000 0.935 312 K CB 0.027 32.379 32.500 -0.246 0.000 0.715 312 K HN 0.098 nan 8.250 nan 0.000 0.439 313 Q N -0.427 119.305 119.800 -0.114 0.000 2.124 313 Q HA -0.211 4.128 4.340 -0.000 0.000 0.202 313 Q C 2.073 178.042 176.000 -0.052 0.000 0.977 313 Q CA 1.775 57.530 55.803 -0.081 0.000 0.850 313 Q CB -0.156 28.566 28.738 -0.027 0.000 0.901 313 Q HN 0.577 nan 8.270 nan 0.000 0.429 314 H N -0.592 118.391 119.070 -0.145 0.000 2.293 314 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 314 H C 1.995 177.001 175.328 -0.537 0.000 1.082 314 H CA 0.911 56.865 56.048 -0.157 0.000 1.308 314 H CB 0.165 29.965 29.762 0.062 0.000 1.375 314 H HN 0.315 nan 8.280 nan 0.000 0.495 315 A N 1.419 123.695 122.820 -0.907 0.000 1.896 315 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 315 A C 2.600 179.680 177.584 -0.841 0.000 1.206 315 A CA 1.981 53.089 52.037 -1.547 0.000 0.647 315 A CB -1.086 17.424 19.000 -0.818 0.000 0.828 315 A HN 0.459 nan 8.150 nan 0.000 0.455 316 L N -1.399 119.542 121.223 -0.469 0.000 2.017 316 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 316 L C 2.800 179.532 176.870 -0.230 0.000 1.073 316 L CA 1.873 56.519 54.840 -0.324 0.000 0.745 316 L CB -0.580 41.355 42.059 -0.206 0.000 0.894 316 L HN 0.533 nan 8.230 nan 0.000 0.432 317 R N 0.005 120.403 120.500 -0.170 0.000 2.103 317 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 317 R C 1.960 178.211 176.300 -0.081 0.000 1.142 317 R CA 2.133 58.192 56.100 -0.068 0.000 0.960 317 R CB -0.045 30.279 30.300 0.041 0.000 0.858 317 R HN 0.211 nan 8.270 nan 0.000 0.439 318 S N -0.658 114.906 115.700 -0.227 0.000 2.512 318 S HA 0.185 4.655 4.470 -0.000 0.000 0.216 318 S C -0.110 174.412 174.600 -0.131 0.000 1.006 318 S CA -0.364 57.755 58.200 -0.135 0.000 0.915 318 S CB 1.048 64.176 63.200 -0.120 0.000 0.824 318 S HN 0.049 nan 8.310 nan 0.000 0.497 319 V N 4.147 123.873 119.914 -0.313 0.000 2.506 319 V HA -0.053 4.066 4.120 -0.000 0.000 0.296 319 V C 0.453 176.525 176.094 -0.037 0.000 1.004 319 V CA 0.358 62.508 62.300 -0.251 0.000 1.150 319 V CB -0.728 30.907 31.823 -0.313 0.000 0.911 319 V HN 0.436 nan 8.190 nan 0.000 0.476 320 H N 5.677 124.698 119.070 -0.081 0.000 2.815 320 H HA 0.308 4.864 4.556 -0.000 0.000 0.350 320 H C -0.813 174.458 175.328 -0.095 0.000 1.080 320 H CA 0.248 56.316 56.048 0.034 0.000 1.433 320 H CB 0.241 30.072 29.762 0.115 0.000 1.432 320 H HN 0.540 nan 8.280 nan 0.000 0.592 321 Y N 3.276 123.339 120.300 -0.395 0.000 2.429 321 Y HA 0.312 4.862 4.550 -0.000 0.000 0.342 321 Y C 0.411 176.017 175.900 -0.490 0.000 1.004 321 Y CA -0.894 57.016 58.100 -0.317 0.000 1.075 321 Y CB 1.164 39.532 38.460 -0.154 0.000 1.214 321 Y HN 0.630 nan 8.280 nan 0.000 0.455 322 R N 0.981 121.436 120.500 -0.076 0.000 2.598 322 R HA 0.645 4.984 4.340 -0.000 0.000 0.279 322 R C -0.710 175.661 176.300 0.118 0.000 0.984 322 R CA -0.669 55.451 56.100 0.032 0.000 0.999 322 R CB 1.345 31.703 30.300 0.095 0.000 1.114 322 R HN 0.611 nan 8.270 nan 0.000 0.493 323 S N -0.011 115.777 115.700 0.146 0.000 2.579 323 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 323 S C 0.050 174.778 174.600 0.213 0.000 1.345 323 S CA 0.216 58.527 58.200 0.185 0.000 1.031 323 S CB 1.103 64.414 63.200 0.184 0.000 0.892 323 S HN 0.744 nan 8.310 nan 0.000 0.529 324 G N 1.069 110.045 108.800 0.293 0.000 2.741 324 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 324 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 324 G C -1.207 173.973 174.900 0.466 0.000 1.457 324 G CA -0.458 44.875 45.100 0.388 0.000 1.098 324 G HN 0.569 nan 8.290 nan 0.000 0.536 325 T N 2.114 116.934 114.554 0.443 0.000 2.881 325 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 325 T C -0.479 174.389 174.700 0.279 0.000 1.000 325 T CA -0.654 61.641 62.100 0.325 0.000 0.978 325 T CB 1.826 70.860 68.868 0.277 0.000 0.997 325 T HN 0.391 nan 8.240 nan 0.000 0.443 326 K N 2.983 123.450 120.400 0.111 0.000 2.323 326 K HA 0.603 4.923 4.320 -0.000 0.000 0.259 326 K C -0.836 175.627 176.600 -0.229 0.000 0.947 326 K CA -0.682 55.522 56.287 -0.138 0.000 0.819 326 K CB 2.170 34.527 32.500 -0.238 0.000 1.109 326 K HN 0.497 nan 8.250 nan 0.000 0.429 327 I N 3.516 123.852 120.570 -0.390 0.000 2.378 327 I HA 0.361 4.530 4.170 -0.000 0.000 0.291 327 I C -0.871 174.991 176.117 -0.424 0.000 0.992 327 I CA -0.819 60.327 61.300 -0.257 0.000 1.154 327 I CB 0.735 38.560 38.000 -0.291 0.000 1.315 327 I HN 0.355 nan 8.210 nan 0.000 0.448 328 F N 6.465 126.388 119.950 -0.044 0.000 2.467 328 F HA 0.504 5.031 4.527 -0.000 0.000 0.336 328 F C -0.521 175.188 175.800 -0.152 0.000 1.123 328 F CA -0.839 57.100 58.000 -0.100 0.000 0.964 328 F CB 1.333 40.288 39.000 -0.074 0.000 1.136 328 F HN 0.100 nan 8.300 nan 0.000 0.447 329 L N 2.612 123.784 121.223 -0.085 0.000 2.295 329 L HA 0.547 4.887 4.340 -0.000 0.000 0.285 329 L C 0.139 176.839 176.870 -0.283 0.000 1.035 329 L CA -0.419 54.309 54.840 -0.186 0.000 0.806 329 L CB 1.681 43.623 42.059 -0.195 0.000 1.214 329 L HN 0.537 nan 8.230 nan 0.000 0.426 330 T N 2.043 116.272 114.554 -0.542 0.000 2.756 330 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 330 T C -0.542 174.023 174.700 -0.225 0.000 0.985 330 T CA -0.261 61.431 62.100 -0.680 0.000 0.955 330 T CB 0.242 68.266 68.868 -1.406 0.000 0.930 330 T HN 0.538 nan 8.240 nan 0.000 0.451 331 c N 3.309 121.919 118.600 0.017 0.000 2.271 331 c HA 0.372 4.942 4.570 -0.000 0.000 0.323 331 c C 1.965 176.171 174.090 0.195 0.000 1.245 331 c CA -0.831 55.645 56.329 0.245 0.000 1.548 331 c CB -0.016 42.774 42.510 0.467 0.000 2.214 331 c HN 1.045 nan 8.230 nan 0.000 0.477 332 S N 1.286 117.117 115.700 0.218 0.000 2.561 332 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 332 S C 0.536 175.191 174.600 0.092 0.000 0.977 332 S CA 0.366 58.662 58.200 0.161 0.000 0.926 332 S CB -0.065 63.242 63.200 0.177 0.000 0.769 332 S HN 0.653 nan 8.310 nan 0.000 0.533 333 S N 1.573 117.330 115.700 0.095 0.000 2.640 333 S HA 0.383 4.853 4.470 -0.000 0.000 0.320 333 S C -0.656 173.756 174.600 -0.313 0.000 1.097 333 S CA -0.842 57.278 58.200 -0.134 0.000 1.092 333 S CB 1.329 64.356 63.200 -0.287 0.000 0.988 333 S HN 0.340 nan 8.310 nan 0.000 0.470 334 K N 3.171 123.191 120.400 -0.632 0.000 2.278 334 K HA 0.102 4.422 4.320 -0.000 0.000 0.237 334 K C 0.747 176.376 176.600 -1.618 0.000 1.229 334 K CA -0.209 55.139 56.287 -1.565 0.000 1.155 334 K CB -0.523 31.218 32.500 -1.264 0.000 1.590 334 K HN 0.713 nan 8.250 nan 0.000 0.290 335 F N -0.707 118.623 119.950 -1.033 0.000 2.202 335 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 335 F C 1.571 177.119 175.800 -0.421 0.000 1.082 335 F CA 0.254 57.870 58.000 -0.641 0.000 1.313 335 F CB -0.801 37.951 39.000 -0.414 0.000 1.024 335 F HN 0.411 nan 8.300 nan 0.000 0.495 336 W N 1.257 122.088 121.300 -0.781 0.000 2.468 336 W HA 0.080 4.740 4.660 -0.000 0.000 0.262 336 W C 1.502 177.793 176.519 -0.380 0.000 1.241 336 W CA 0.843 57.873 57.345 -0.524 0.000 1.232 336 W CB -1.172 27.785 29.460 -0.838 0.000 1.124 336 W HN 0.111 nan 8.180 nan 0.000 0.597 337 E N 0.822 120.547 120.200 -0.791 0.000 2.208 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 337 E C 1.316 177.756 176.600 -0.267 0.000 0.988 337 E CA 1.187 57.236 56.400 -0.586 0.000 0.828 337 E CB -0.235 29.079 29.700 -0.644 0.000 0.763 337 E HN 0.257 nan 8.360 nan 0.000 0.478 338 D N 0.893 121.169 120.400 -0.208 0.000 2.350 338 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 338 D C 0.605 176.921 176.300 0.027 0.000 0.968 338 D CA 0.761 54.720 54.000 -0.069 0.000 0.894 338 D CB -0.009 40.759 40.800 -0.054 0.000 0.909 338 D HN 0.087 nan 8.370 nan 0.000 0.520 339 D N -0.512 119.922 120.400 0.057 0.000 2.340 339 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 339 D C 1.300 177.582 176.300 -0.030 0.000 1.081 339 D CA 0.127 54.194 54.000 0.111 0.000 0.842 339 D CB 0.384 41.371 40.800 0.312 0.000 0.934 339 D HN 0.157 nan 8.370 nan 0.000 0.511 340 G N 1.434 110.200 108.800 -0.056 0.000 2.221 340 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.265 340 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.265 340 G C 0.215 175.071 174.900 -0.073 0.000 1.041 340 G CA -0.121 44.956 45.100 -0.038 0.000 0.807 340 G HN 0.370 nan 8.290 nan 0.000 0.502 341 I N 1.038 121.487 120.570 -0.202 0.000 2.331 341 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 341 I C 0.184 176.066 176.117 -0.393 0.000 0.998 341 I CA -0.648 60.498 61.300 -0.257 0.000 1.267 341 I CB 1.010 38.764 38.000 -0.410 0.000 1.386 341 I HN 0.095 nan 8.210 nan 0.000 0.476 342 H N 5.433 124.472 119.070 -0.051 0.000 3.036 342 H HA 0.438 4.994 4.556 -0.000 0.000 0.295 342 H C 0.350 175.654 175.328 -0.040 0.000 1.124 342 H CA -0.055 55.986 56.048 -0.012 0.000 1.507 342 H CB 1.497 31.243 29.762 -0.027 0.000 1.591 342 H HN 0.916 nan 8.280 nan 0.000 0.510 343 G N 1.579 110.391 108.800 0.021 0.000 2.627 343 G HA2 0.145 4.104 3.960 -0.000 0.000 0.214 343 G HA3 0.145 4.104 3.960 -0.000 0.000 0.214 343 G C 0.298 175.172 174.900 -0.044 0.000 1.331 343 G CA -0.190 44.868 45.100 -0.069 0.000 0.891 343 G HN 1.205 nan 8.290 nan 0.000 0.539 344 G N -0.738 107.986 108.800 -0.128 0.000 2.633 344 G HA2 0.331 4.291 3.960 -0.000 0.000 0.263 344 G HA3 0.331 4.291 3.960 -0.000 0.000 0.263 344 G C 0.077 174.933 174.900 -0.074 0.000 1.310 344 G CA 1.588 46.639 45.100 -0.081 0.000 0.914 344 G HN 2.363 nan 8.290 nan 0.000 0.569 345 K N -1.978 118.338 120.400 -0.140 0.000 2.495 345 K HA 0.791 5.110 4.320 -0.000 0.000 0.268 345 K C -0.782 175.755 176.600 -0.104 0.000 1.008 345 K CA -0.737 55.356 56.287 -0.324 0.000 0.882 345 K CB 1.728 33.766 32.500 -0.769 0.000 1.443 345 K HN 0.625 nan 8.250 nan 0.000 0.447 346 S N 0.307 115.943 115.700 -0.107 0.000 2.549 346 S HA 0.484 4.954 4.470 -0.000 0.000 0.297 346 S C -0.836 173.657 174.600 -0.178 0.000 1.115 346 S CA -0.665 57.490 58.200 -0.074 0.000 1.059 346 S CB 1.734 65.009 63.200 0.125 0.000 1.046 346 S HN 0.553 nan 8.310 nan 0.000 0.506 347 T N 1.815 116.215 114.554 -0.256 0.000 2.888 347 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 347 T C -0.252 174.358 174.700 -0.150 0.000 1.017 347 T CA -0.471 61.465 62.100 -0.273 0.000 1.022 347 T CB 1.716 70.493 68.868 -0.151 0.000 1.013 347 T HN 0.577 nan 8.240 nan 0.000 0.465 348 T N 0.328 114.723 114.554 -0.265 0.000 2.853 348 T HA 0.350 4.700 4.350 -0.000 0.000 0.311 348 T C -0.501 174.107 174.700 -0.153 0.000 1.307 348 T CA -0.723 61.333 62.100 -0.073 0.000 1.019 348 T CB 1.318 70.174 68.868 -0.020 0.000 1.264 348 T HN 0.602 nan 8.240 nan 0.000 0.497 349 D N 2.057 122.435 120.400 -0.036 0.000 2.340 349 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 349 D C 0.973 177.219 176.300 -0.091 0.000 1.039 349 D CA 0.004 53.964 54.000 -0.067 0.000 0.866 349 D CB -0.251 40.538 40.800 -0.018 0.000 0.913 349 D HN 0.410 nan 8.370 nan 0.000 0.523 350 L N 0.265 121.454 121.223 -0.056 0.000 2.476 350 L HA 0.117 4.457 4.340 -0.000 0.000 0.264 350 L C -1.084 175.674 176.870 -0.188 0.000 1.224 350 L CA -1.459 53.322 54.840 -0.097 0.000 0.821 350 L CB 0.348 42.376 42.059 -0.053 0.000 1.101 350 L HN -0.217 nan 8.230 nan 0.000 0.488 351 P HA -0.134 nan 4.420 nan 0.000 0.218 351 P C 1.274 178.579 177.300 0.008 0.000 1.146 351 P CA 1.079 63.929 63.100 -0.417 0.000 0.813 351 P CB 0.249 31.564 31.700 -0.641 0.000 0.778 352 S N -1.469 114.283 115.700 0.086 0.000 2.428 352 S HA -0.069 4.401 4.470 -0.000 0.000 0.230 352 S C 1.170 175.758 174.600 -0.020 0.000 1.014 352 S CA 0.567 58.831 58.200 0.107 0.000 0.957 352 S CB -0.353 62.843 63.200 -0.008 0.000 0.784 352 S HN 0.018 nan 8.310 nan 0.000 0.499 353 R N -0.766 119.617 120.500 -0.196 0.000 1.252 353 R HA -0.222 4.117 4.340 -0.000 0.000 0.031 353 R C -0.595 175.137 176.300 -0.946 0.000 0.958 353 R CA 2.056 57.830 56.100 -0.545 0.000 1.965 353 R CB -1.539 28.519 30.300 -0.404 0.000 0.201 353 R HN 0.494 nan 8.270 nan 0.000 0.724 354 F N 0.790 120.701 119.950 -0.065 0.000 2.518 354 F HA 0.525 5.052 4.527 -0.000 0.000 0.323 354 F C 0.264 175.952 175.800 -0.187 0.000 1.129 354 F CA -0.952 56.952 58.000 -0.160 0.000 0.920 354 F CB 1.522 40.449 39.000 -0.120 0.000 1.160 354 F HN -0.129 nan 8.300 nan 0.000 0.440 355 I N 4.155 124.590 120.570 -0.224 0.000 2.328 355 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 355 I C -0.768 174.899 176.117 -0.750 0.000 1.012 355 I CA -1.036 60.018 61.300 -0.410 0.000 1.195 355 I CB 0.455 38.195 38.000 -0.434 0.000 1.350 355 I HN 0.496 nan 8.210 nan 0.000 0.464 356 Y N 6.133 126.156 120.300 -0.461 0.000 2.327 356 Y HA 0.335 4.885 4.550 -0.000 0.000 0.336 356 Y C -0.041 175.413 175.900 -0.743 0.000 1.035 356 Y CA -0.121 57.705 58.100 -0.457 0.000 1.165 356 Y CB 0.746 39.126 38.460 -0.133 0.000 1.181 356 Y HN 0.342 nan 8.280 nan 0.000 0.494 357 Y N 4.167 124.275 120.300 -0.319 0.000 2.352 357 Y HA 0.367 4.917 4.550 -0.000 0.000 0.326 357 Y C -2.020 173.652 175.900 -0.381 0.000 1.166 357 Y CA -3.123 54.629 58.100 -0.581 0.000 1.182 357 Y CB 0.352 38.382 38.460 -0.716 0.000 1.216 357 Y HN 0.432 nan 8.280 nan 0.000 0.474 358 P HA 0.020 nan 4.420 nan 0.000 0.268 358 P C -0.290 176.843 177.300 -0.279 0.000 1.205 358 P CA 0.004 62.914 63.100 -0.316 0.000 0.771 358 P CB 0.951 32.445 31.700 -0.344 0.000 0.858 359 N N 0.737 119.226 118.700 -0.352 0.000 2.336 359 N HA -0.001 4.739 4.740 -0.000 0.000 0.189 359 N C 0.577 176.054 175.510 -0.055 0.000 1.113 359 N CA 0.359 53.327 53.050 -0.137 0.000 0.858 359 N CB 0.113 38.583 38.487 -0.029 0.000 0.970 359 N HN 0.662 nan 8.380 nan 0.000 0.471 360 H N -1.561 117.472 119.070 -0.062 0.000 2.894 360 H HA 0.430 4.986 4.556 -0.000 0.000 0.368 360 H C -0.892 174.275 175.328 -0.269 0.000 1.181 360 H CA -0.786 55.172 56.048 -0.150 0.000 1.146 360 H CB 0.794 30.440 29.762 -0.193 0.000 1.839 360 H HN -0.265 nan 8.280 nan 0.000 0.557 361 N N -0.137 118.487 118.700 -0.127 0.000 2.466 361 N HA 0.343 5.083 4.740 -0.000 0.000 0.294 361 N C -1.354 173.967 175.510 -0.315 0.000 1.129 361 N CA -0.382 52.575 53.050 -0.155 0.000 0.931 361 N CB 0.864 39.343 38.487 -0.014 0.000 1.193 361 N HN 0.284 nan 8.380 nan 0.000 0.500 362 F N 0.083 120.127 119.950 0.156 0.000 2.495 362 F HA 0.339 4.866 4.527 -0.000 0.000 0.327 362 F C 1.768 177.641 175.800 0.122 0.000 1.103 362 F CA -0.723 57.370 58.000 0.154 0.000 0.949 362 F CB 1.440 40.552 39.000 0.186 0.000 1.142 362 F HN 0.394 nan 8.300 nan 0.000 0.457 363 S N 0.564 116.456 115.700 0.320 0.000 2.390 363 S HA -0.302 4.167 4.470 -0.000 0.000 0.234 363 S C 2.187 176.896 174.600 0.182 0.000 1.063 363 S CA 2.510 60.830 58.200 0.200 0.000 1.108 363 S CB -0.659 62.643 63.200 0.169 0.000 0.975 363 S HN 0.890 nan 8.310 nan 0.000 0.442 364 T N -1.071 113.611 114.554 0.213 0.000 3.139 364 T HA 0.206 4.556 4.350 -0.000 0.000 0.267 364 T C 1.462 176.263 174.700 0.170 0.000 1.164 364 T CA 1.431 63.637 62.100 0.177 0.000 1.075 364 T CB -0.558 68.423 68.868 0.189 0.000 0.904 364 T HN 0.835 nan 8.240 nan 0.000 0.540 365 G N 0.460 109.371 108.800 0.184 0.000 2.179 365 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 365 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 365 G C 0.253 175.240 174.900 0.145 0.000 0.977 365 G CA 0.295 45.473 45.100 0.131 0.000 0.641 365 G HN 1.570 nan 8.290 nan 0.000 0.533 366 V N -0.791 119.258 119.914 0.226 0.000 2.881 366 V HA 0.826 4.946 4.120 -0.000 0.000 0.303 366 V C 0.745 177.009 176.094 0.283 0.000 1.070 366 V CA 0.172 62.599 62.300 0.211 0.000 1.074 366 V CB 1.705 33.621 31.823 0.155 0.000 1.012 366 V HN 1.500 nan 8.190 nan 0.000 0.482 367 G N 2.170 111.111 108.800 0.235 0.000 2.643 367 G HA2 0.593 4.553 3.960 -0.000 0.000 0.305 367 G HA3 0.593 4.553 3.960 -0.000 0.000 0.305 367 G C -1.278 173.757 174.900 0.225 0.000 1.387 367 G CA -0.628 44.667 45.100 0.325 0.000 0.982 367 G HN 0.944 nan 8.290 nan 0.000 0.501 368 V N 3.934 123.916 119.914 0.113 0.000 2.370 368 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 368 V C 0.504 176.520 176.094 -0.129 0.000 1.029 368 V CA -0.617 61.661 62.300 -0.036 0.000 0.870 368 V CB 0.901 32.749 31.823 0.041 0.000 0.984 368 V HN 0.704 nan 8.190 nan 0.000 0.451 369 I N 3.281 123.705 120.570 -0.244 0.000 2.525 369 I HA 0.721 4.891 4.170 -0.000 0.000 0.301 369 I C -0.782 175.160 176.117 -0.291 0.000 0.992 369 I CA -0.731 60.324 61.300 -0.409 0.000 1.162 369 I CB 1.920 39.542 38.000 -0.631 0.000 1.332 369 I HN 0.379 nan 8.210 nan 0.000 0.458 370 I N 4.110 124.482 120.570 -0.330 0.000 2.499 370 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 370 I C -0.095 175.883 176.117 -0.231 0.000 1.048 370 I CA -0.661 60.422 61.300 -0.361 0.000 1.062 370 I CB 2.023 39.839 38.000 -0.307 0.000 1.238 370 I HN 0.779 nan 8.210 nan 0.000 0.426 371 A N 5.942 128.613 122.820 -0.248 0.000 2.274 371 A HA 0.621 4.941 4.320 -0.000 0.000 0.309 371 A C -1.459 176.149 177.584 0.039 0.000 1.226 371 A CA -0.240 51.741 52.037 -0.093 0.000 0.853 371 A CB 0.529 19.434 19.000 -0.158 0.000 1.146 371 A HN 0.587 nan 8.150 nan 0.000 0.518 372 Y N 2.039 122.386 120.300 0.079 0.000 2.326 372 Y HA 0.601 5.151 4.550 -0.000 0.000 0.329 372 Y C 0.069 176.124 175.900 0.259 0.000 0.973 372 Y CA -1.265 56.911 58.100 0.126 0.000 1.162 372 Y CB 1.362 39.903 38.460 0.135 0.000 1.147 372 Y HN 0.801 nan 8.280 nan 0.000 0.456 373 G N 6.514 115.462 108.800 0.245 0.000 2.482 373 G HA2 0.637 4.596 3.960 -0.000 0.000 0.317 373 G HA3 0.637 4.596 3.960 -0.000 0.000 0.317 373 G C -1.242 173.670 174.900 0.020 0.000 1.241 373 G CA -0.952 44.212 45.100 0.106 0.000 0.967 373 G HN 0.854 nan 8.290 nan 0.000 0.482 374 I N -0.741 119.802 120.570 -0.045 0.000 3.067 374 I HA 0.896 5.065 4.170 -0.000 0.000 0.312 374 I C 0.932 177.102 176.117 0.089 0.000 1.073 374 I CA -0.260 61.054 61.300 0.023 0.000 1.016 374 I CB 1.906 39.864 38.000 -0.069 0.000 1.227 374 I HN 1.238 nan 8.210 nan 0.000 0.456 375 G N 2.937 111.813 108.800 0.127 0.000 2.596 375 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.295 375 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.295 375 G C 0.341 175.350 174.900 0.182 0.000 1.240 375 G CA 0.881 46.087 45.100 0.176 0.000 0.985 375 G HN 0.836 nan 8.290 nan 0.000 0.555 376 D N 0.928 121.441 120.400 0.189 0.000 2.218 376 D HA 0.000 4.640 4.640 -0.000 0.000 0.204 376 D C 2.057 178.439 176.300 0.137 0.000 0.976 376 D CA 1.372 55.468 54.000 0.159 0.000 0.853 376 D CB -0.287 40.605 40.800 0.153 0.000 0.939 376 D HN 0.434 nan 8.370 nan 0.000 0.481 377 D N 0.337 120.806 120.400 0.116 0.000 2.144 377 D HA -0.099 4.540 4.640 -0.000 0.000 0.199 377 D C 1.999 178.415 176.300 0.193 0.000 0.984 377 D CA 1.125 55.181 54.000 0.093 0.000 0.834 377 D CB -0.128 40.720 40.800 0.080 0.000 0.955 377 D HN 0.168 nan 8.370 nan 0.000 0.465 378 A N 1.286 124.243 122.820 0.229 0.000 1.930 378 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 378 A C 1.943 179.699 177.584 0.287 0.000 1.175 378 A CA 1.041 53.267 52.037 0.314 0.000 0.627 378 A CB -0.341 18.819 19.000 0.266 0.000 0.815 378 A HN 0.106 nan 8.150 nan 0.000 0.443 379 N N -0.955 117.867 118.700 0.202 0.000 2.381 379 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 379 N C 1.332 176.903 175.510 0.102 0.000 1.025 379 N CA 1.057 54.197 53.050 0.150 0.000 0.888 379 N CB -0.533 38.030 38.487 0.127 0.000 0.965 379 N HN 0.565 nan 8.380 nan 0.000 0.438 380 F N 1.079 120.974 119.950 -0.091 0.000 2.091 380 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 380 F C 1.466 177.107 175.800 -0.264 0.000 1.103 380 F CA 1.498 59.341 58.000 -0.262 0.000 1.228 380 F CB -0.284 38.422 39.000 -0.491 0.000 0.984 380 F HN -0.121 nan 8.300 nan 0.000 0.477 381 F N 0.101 120.132 119.950 0.135 0.000 2.780 381 F HA 0.051 4.577 4.527 -0.000 0.000 0.299 381 F C 2.360 178.164 175.800 0.006 0.000 1.146 381 F CA 0.605 58.633 58.000 0.048 0.000 1.428 381 F CB -1.075 38.020 39.000 0.158 0.000 1.115 381 F HN 0.059 nan 8.300 nan 0.000 0.583 382 Q N 0.693 120.583 119.800 0.151 0.000 2.096 382 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 382 Q C 2.319 178.357 176.000 0.062 0.000 0.982 382 Q CA 1.886 57.756 55.803 0.112 0.000 0.850 382 Q CB -0.172 28.616 28.738 0.084 0.000 0.901 382 Q HN 0.391 nan 8.270 nan 0.000 0.422 383 A N -0.124 122.704 122.820 0.012 0.000 2.119 383 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 383 A C 0.644 178.235 177.584 0.011 0.000 1.152 383 A CA 0.079 52.114 52.037 -0.003 0.000 0.708 383 A CB -0.120 18.855 19.000 -0.040 0.000 0.805 383 A HN 0.297 nan 8.150 nan 0.000 0.460 384 L N 1.174 122.417 121.223 0.034 0.000 2.331 384 L HA 0.175 4.514 4.340 -0.000 0.000 0.278 384 L C -0.029 176.901 176.870 0.100 0.000 1.106 384 L CA -0.499 54.377 54.840 0.060 0.000 0.824 384 L CB 0.741 42.858 42.059 0.097 0.000 1.142 384 L HN 0.218 nan 8.230 nan 0.000 0.443 385 K N 1.876 122.325 120.400 0.082 0.000 2.436 385 K HA -0.061 4.259 4.320 -0.000 0.000 0.275 385 K C 0.815 177.507 176.600 0.153 0.000 0.999 385 K CA -0.280 56.073 56.287 0.109 0.000 0.980 385 K CB 0.531 33.077 32.500 0.078 0.000 0.919 385 K HN 0.402 nan 8.250 nan 0.000 0.484 386 F N 3.453 123.423 119.950 0.034 0.000 2.115 386 F HA -0.310 4.216 4.527 -0.000 0.000 0.300 386 F C 2.179 178.010 175.800 0.052 0.000 1.092 386 F CA 1.860 59.878 58.000 0.030 0.000 1.245 386 F CB -0.209 38.806 39.000 0.025 0.000 0.995 386 F HN 0.625 nan 8.300 nan 0.000 0.481 387 K N 0.318 120.626 120.400 -0.153 0.000 1.990 387 K HA -0.283 4.037 4.320 -0.000 0.000 0.225 387 K C 1.912 178.439 176.600 -0.121 0.000 1.053 387 K CA 2.370 58.552 56.287 -0.175 0.000 0.982 387 K CB -0.591 31.892 32.500 -0.028 0.000 0.734 387 K HN 0.261 nan 8.250 nan 0.000 0.448 388 D N 0.345 120.733 120.400 -0.019 0.000 2.133 388 D HA -0.219 4.421 4.640 -0.000 0.000 0.192 388 D C 2.141 178.489 176.300 0.079 0.000 1.001 388 D CA 1.515 55.538 54.000 0.038 0.000 0.844 388 D CB -0.781 40.054 40.800 0.059 0.000 0.944 388 D HN 0.363 nan 8.370 nan 0.000 0.447 389 C N 1.267 120.604 119.300 0.061 0.000 2.413 389 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 389 C C 3.037 177.967 174.990 -0.100 0.000 1.228 389 C CA 1.029 60.070 59.018 0.039 0.000 1.731 389 C CB -1.143 26.572 27.740 -0.041 0.000 2.042 389 C HN 0.418 nan 8.230 nan 0.000 0.468 390 A N 0.404 123.081 122.820 -0.238 0.000 1.908 390 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 390 A C 1.853 179.464 177.584 0.044 0.000 1.181 390 A CA 2.387 54.282 52.037 -0.236 0.000 0.627 390 A CB -0.845 17.931 19.000 -0.373 0.000 0.818 390 A HN 0.607 nan 8.150 nan 0.000 0.445 391 D N 0.103 120.571 120.400 0.114 0.000 2.133 391 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 391 D C 1.697 178.106 176.300 0.183 0.000 0.997 391 D CA 1.752 55.869 54.000 0.196 0.000 0.840 391 D CB -0.263 40.589 40.800 0.086 0.000 0.947 391 D HN 0.524 nan 8.370 nan 0.000 0.452 392 I N -0.410 120.255 120.570 0.157 0.000 2.202 392 I HA -0.215 3.954 4.170 -0.000 0.000 0.242 392 I C 2.467 178.652 176.117 0.113 0.000 1.091 392 I CA 0.501 61.916 61.300 0.192 0.000 1.368 392 I CB -0.273 37.965 38.000 0.396 0.000 1.058 392 I HN -0.039 nan 8.210 nan 0.000 0.410 393 V N 0.836 120.759 119.914 0.017 0.000 2.380 393 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 393 V C 2.308 178.314 176.094 -0.147 0.000 1.063 393 V CA 1.985 64.210 62.300 -0.125 0.000 1.055 393 V CB -0.808 30.837 31.823 -0.297 0.000 0.657 393 V HN 0.222 nan 8.190 nan 0.000 0.455 394 F N 1.026 120.957 119.950 -0.032 0.000 2.102 394 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 394 F C 2.406 178.169 175.800 -0.062 0.000 1.105 394 F CA 1.590 59.561 58.000 -0.049 0.000 1.239 394 F CB -0.782 38.178 39.000 -0.067 0.000 0.991 394 F HN 0.211 nan 8.300 nan 0.000 0.474 395 N N 0.388 119.164 118.700 0.126 0.000 2.104 395 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 395 N C 1.431 176.914 175.510 -0.044 0.000 1.024 395 N CA 1.656 54.723 53.050 0.028 0.000 0.853 395 N CB -0.699 37.801 38.487 0.021 0.000 1.008 395 N HN 0.250 nan 8.380 nan 0.000 0.424 396 D N 0.996 121.369 120.400 -0.045 0.000 2.097 396 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 396 D C 2.234 178.449 176.300 -0.143 0.000 0.989 396 D CA 0.450 54.377 54.000 -0.122 0.000 0.827 396 D CB -0.451 40.304 40.800 -0.076 0.000 0.966 396 D HN 0.183 nan 8.370 nan 0.000 0.456 397 L N 0.423 121.628 121.223 -0.029 0.000 2.079 397 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 397 L C 2.497 179.409 176.870 0.072 0.000 1.081 397 L CA 1.001 55.907 54.840 0.110 0.000 0.752 397 L CB -0.378 41.770 42.059 0.148 0.000 0.896 397 L HN 0.037 nan 8.230 nan 0.000 0.433 398 S N -0.034 115.652 115.700 -0.024 0.000 2.382 398 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 398 S C 1.879 176.380 174.600 -0.165 0.000 1.027 398 S CA 1.242 59.398 58.200 -0.073 0.000 0.991 398 S CB -0.071 63.091 63.200 -0.064 0.000 0.823 398 S HN 0.278 nan 8.310 nan 0.000 0.469 399 L N 0.547 121.590 121.223 -0.300 0.000 2.270 399 L HA 0.251 4.591 4.340 -0.000 0.000 0.210 399 L C 2.111 178.483 176.870 -0.830 0.000 1.104 399 L CA 0.626 55.122 54.840 -0.574 0.000 0.804 399 L CB -0.293 41.313 42.059 -0.755 0.000 0.937 399 L HN 0.314 nan 8.230 nan 0.000 0.450 400 I N -1.207 118.994 120.570 -0.615 0.000 2.286 400 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 400 I C 1.871 177.544 176.117 -0.739 0.000 1.104 400 I CA 1.166 62.131 61.300 -0.558 0.000 1.397 400 I CB -0.195 37.639 38.000 -0.277 0.000 1.072 400 I HN 0.306 nan 8.210 nan 0.000 0.417 401 H N 0.294 119.176 119.070 -0.313 0.000 2.549 401 H HA 0.159 4.715 4.556 -0.000 0.000 0.279 401 H C 0.217 175.427 175.328 -0.197 0.000 1.018 401 H CA -0.002 55.917 56.048 -0.215 0.000 1.175 401 H CB 0.339 30.204 29.762 0.171 0.000 1.485 401 H HN 0.336 nan 8.280 nan 0.000 0.543 402 Q N 0.976 120.668 119.800 -0.179 0.000 2.423 402 Q HA -0.191 4.148 4.340 -0.000 0.000 0.332 402 Q C -1.188 174.788 176.000 -0.041 0.000 1.355 402 Q CA 0.278 56.006 55.803 -0.124 0.000 0.947 402 Q CB -1.204 27.445 28.738 -0.148 0.000 1.189 402 Q HN 0.447 nan 8.270 nan 0.000 0.418 403 L N -0.063 121.140 121.223 -0.033 0.000 2.388 403 L HA 0.609 4.949 4.340 -0.000 0.000 0.264 403 L C -2.235 174.590 176.870 -0.075 0.000 0.998 403 L CA -2.457 52.367 54.840 -0.028 0.000 0.817 403 L CB 1.752 43.809 42.059 -0.003 0.000 1.338 403 L HN -0.030 nan 8.230 nan 0.000 0.414 404 P HA -0.062 nan 4.420 nan 0.000 0.260 404 P C 0.245 177.453 177.300 -0.154 0.000 1.172 404 P CA 0.091 63.125 63.100 -0.111 0.000 0.760 404 P CB 0.521 32.151 31.700 -0.116 0.000 0.773 405 K N 4.613 124.937 120.400 -0.127 0.000 2.127 405 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 405 K C 1.374 177.833 176.600 -0.235 0.000 1.047 405 K CA 1.747 57.954 56.287 -0.133 0.000 0.927 405 K CB -0.015 32.432 32.500 -0.089 0.000 0.716 405 K HN 0.505 nan 8.250 nan 0.000 0.450 406 E N 0.110 120.175 120.200 -0.226 0.000 2.268 406 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 406 E C 1.670 178.065 176.600 -0.343 0.000 0.995 406 E CA 0.974 57.215 56.400 -0.264 0.000 0.836 406 E CB -0.176 29.409 29.700 -0.190 0.000 0.763 406 E HN 0.513 nan 8.360 nan 0.000 0.491 407 E N 0.865 120.833 120.200 -0.386 0.000 2.122 407 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 407 E C 2.180 178.107 176.600 -1.122 0.000 0.977 407 E CA 0.339 56.363 56.400 -0.628 0.000 0.820 407 E CB 0.024 29.459 29.700 -0.441 0.000 0.770 407 E HN 0.230 nan 8.360 nan 0.000 0.462 408 I N 1.229 121.377 120.570 -0.704 0.000 2.454 408 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 408 I C 2.208 178.189 176.117 -0.227 0.000 1.156 408 I CA 0.965 61.970 61.300 -0.492 0.000 1.433 408 I CB -0.222 37.658 38.000 -0.200 0.000 1.082 408 I HN 0.159 nan 8.210 nan 0.000 0.432 409 Q N 0.081 119.626 119.800 -0.425 0.000 2.369 409 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 409 Q C 2.250 178.092 176.000 -0.264 0.000 0.963 409 Q CA 0.982 56.493 55.803 -0.485 0.000 0.894 409 Q CB 0.037 28.368 28.738 -0.679 0.000 0.965 409 Q HN 0.441 nan 8.270 nan 0.000 0.475 410 S N 0.069 115.545 115.700 -0.374 0.000 2.436 410 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 410 S C 1.208 175.823 174.600 0.025 0.000 1.014 410 S CA 0.632 58.691 58.200 -0.235 0.000 0.950 410 S CB 0.039 63.032 63.200 -0.346 0.000 0.784 410 S HN 0.290 nan 8.310 nan 0.000 0.504 411 F N 0.846 120.846 119.950 0.084 0.000 2.387 411 F HA 0.301 4.827 4.527 -0.000 0.000 0.294 411 F C 1.100 177.055 175.800 0.259 0.000 1.093 411 F CA -1.273 56.828 58.000 0.169 0.000 1.420 411 F CB -0.646 38.490 39.000 0.228 0.000 1.086 411 F HN 0.130 nan 8.300 nan 0.000 0.531 412 c N -0.954 117.931 118.600 0.475 0.000 2.889 412 c HA 0.655 5.225 4.570 -0.000 0.000 0.307 412 c C -0.871 173.516 174.090 0.494 0.000 1.251 412 c CA -1.116 55.492 56.329 0.465 0.000 1.593 412 c CB 1.227 44.049 42.510 0.521 0.000 2.104 412 c HN 0.373 nan 8.230 nan 0.000 0.476 413 Y N 0.217 120.683 120.300 0.277 0.000 2.462 413 Y HA 0.733 5.283 4.550 -0.000 0.000 0.346 413 Y C -2.973 173.086 175.900 0.264 0.000 0.976 413 Y CA -3.330 54.941 58.100 0.286 0.000 1.044 413 Y CB 0.686 39.259 38.460 0.189 0.000 1.230 413 Y HN 0.443 nan 8.280 nan 0.000 0.455 414 P HA 0.048 nan 4.420 nan 0.000 0.267 414 P C 0.018 177.574 177.300 0.426 0.000 1.209 414 P CA 0.332 63.585 63.100 0.256 0.000 0.763 414 P CB 1.445 33.148 31.700 0.004 0.000 0.816 415 S N 2.280 118.135 115.700 0.258 0.000 2.670 415 S HA 0.313 4.782 4.470 -0.000 0.000 0.241 415 S C 0.667 175.303 174.600 0.060 0.000 1.077 415 S CA -0.074 58.198 58.200 0.119 0.000 0.899 415 S CB 0.291 63.306 63.200 -0.309 0.000 0.835 415 S HN 0.325 nan 8.310 nan 0.000 0.481 416 M N 0.931 120.519 119.600 -0.020 0.000 2.578 416 M HA 0.574 5.054 4.480 -0.000 0.000 0.276 416 M C -2.252 173.970 176.300 -0.129 0.000 1.245 416 M CA -0.686 54.437 55.300 -0.294 0.000 0.871 416 M CB 2.552 34.919 32.600 -0.388 0.000 1.722 416 M HN 0.366 nan 8.290 nan 0.000 0.473 417 I N 2.146 122.536 120.570 -0.300 0.000 2.548 417 I HA 0.312 4.481 4.170 -0.000 0.000 0.287 417 I C -1.347 174.701 176.117 -0.117 0.000 1.103 417 I CA -0.308 60.947 61.300 -0.075 0.000 1.049 417 I CB 1.598 39.570 38.000 -0.047 0.000 1.232 417 I HN 0.520 nan 8.210 nan 0.000 0.429 418 Q N 6.944 126.726 119.800 -0.030 0.000 2.372 418 Q HA 0.382 4.722 4.340 -0.000 0.000 0.259 418 Q C -1.315 174.560 176.000 -0.209 0.000 0.993 418 Q CA -0.262 55.385 55.803 -0.260 0.000 0.854 418 Q CB 1.370 29.925 28.738 -0.304 0.000 1.231 418 Q HN 0.484 nan 8.270 nan 0.000 0.462 419 K N 3.223 123.499 120.400 -0.207 0.000 2.356 419 K HA 0.150 4.470 4.320 -0.000 0.000 0.243 419 K C 0.196 176.761 176.600 -0.057 0.000 1.072 419 K CA -0.221 56.039 56.287 -0.044 0.000 1.014 419 K CB 0.490 33.001 32.500 0.018 0.000 1.523 419 K HN 0.580 nan 8.250 nan 0.000 0.455 420 W N 0.855 122.201 121.300 0.078 0.000 2.389 420 W HA -0.187 4.473 4.660 -0.000 0.000 0.267 420 W C 1.746 178.285 176.519 0.033 0.000 1.219 420 W CA 0.737 58.116 57.345 0.057 0.000 1.189 420 W CB 0.013 29.513 29.460 0.067 0.000 1.129 420 W HN 0.432 nan 8.180 nan 0.000 0.581 421 S N 0.201 116.038 115.700 0.229 0.000 2.447 421 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 421 S C 1.558 176.200 174.600 0.071 0.000 1.006 421 S CA 0.745 59.023 58.200 0.130 0.000 0.957 421 S CB -0.257 63.012 63.200 0.115 0.000 0.773 421 S HN 0.257 nan 8.310 nan 0.000 0.507 422 L N 0.965 122.220 121.223 0.052 0.000 2.592 422 L HA 0.176 4.516 4.340 -0.000 0.000 0.227 422 L C 0.764 177.626 176.870 -0.013 0.000 1.127 422 L CA 0.033 54.875 54.840 0.004 0.000 0.884 422 L CB -0.230 41.821 42.059 -0.014 0.000 1.065 422 L HN 0.210 nan 8.230 nan 0.000 0.457 423 D N 2.554 122.974 120.400 0.034 0.000 2.412 423 D HA -0.072 4.568 4.640 -0.000 0.000 0.257 423 D C 1.082 177.390 176.300 0.014 0.000 1.217 423 D CA 0.081 54.119 54.000 0.065 0.000 0.897 423 D CB 1.176 42.135 40.800 0.266 0.000 1.132 423 D HN 0.341 nan 8.370 nan 0.000 0.493 424 K N 3.149 123.478 120.400 -0.119 0.000 2.360 424 K HA -0.196 4.124 4.320 -0.000 0.000 0.201 424 K C 0.928 177.313 176.600 -0.358 0.000 1.046 424 K CA 1.230 57.343 56.287 -0.290 0.000 0.945 424 K CB -0.104 32.137 32.500 -0.431 0.000 0.750 424 K HN 0.406 nan 8.250 nan 0.000 0.464 425 Y N 0.735 121.057 120.300 0.036 0.000 2.301 425 Y HA 0.238 4.787 4.550 -0.001 0.000 0.295 425 Y C 2.741 178.656 175.900 0.025 0.000 1.126 425 Y CA 0.659 58.782 58.100 0.038 0.000 1.154 425 Y CB -0.379 38.117 38.460 0.059 0.000 1.075 425 Y HN 0.143 nan 8.280 nan 0.000 0.534 426 A N -0.173 122.767 122.820 0.200 0.000 1.970 426 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 426 A C 1.562 179.099 177.584 -0.077 0.000 1.170 426 A CA 1.304 53.392 52.037 0.084 0.000 0.645 426 A CB -0.718 18.367 19.000 0.143 0.000 0.816 426 A HN 0.529 nan 8.150 nan 0.000 0.447 427 M N -2.914 116.651 119.600 -0.059 0.000 2.797 427 M HA -0.230 4.250 4.480 -0.000 0.000 0.171 427 M C 0.485 176.637 176.300 -0.248 0.000 0.647 427 M CA 0.911 56.132 55.300 -0.132 0.000 0.598 427 M CB -2.083 30.433 32.600 -0.140 0.000 2.180 427 M HN 0.778 nan 8.290 nan 0.000 0.429 428 G N -2.087 106.542 108.800 -0.285 0.000 2.556 428 G HA2 0.688 4.647 3.960 -0.000 0.000 0.294 428 G HA3 0.688 4.647 3.960 -0.000 0.000 0.294 428 G C -0.205 174.631 174.900 -0.106 0.000 1.516 428 G CA -0.209 44.667 45.100 -0.373 0.000 0.824 428 G HN 0.249 nan 8.290 nan 0.000 0.535 429 A N 0.549 123.438 122.820 0.116 0.000 1.843 429 A HA 0.603 4.923 4.320 -0.000 0.000 0.213 429 A C 0.832 178.497 177.584 0.135 0.000 1.239 429 A CA 0.969 53.098 52.037 0.154 0.000 0.606 429 A CB -0.066 19.070 19.000 0.226 0.000 0.903 429 A HN 0.706 nan 8.150 nan 0.000 0.455 430 I N 1.089 121.789 120.570 0.216 0.000 2.468 430 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 430 I C -0.822 175.269 176.117 -0.044 0.000 1.039 430 I CA -0.284 61.059 61.300 0.072 0.000 1.074 430 I CB 1.060 39.059 38.000 -0.002 0.000 1.228 430 I HN 0.030 nan 8.210 nan 0.000 0.436 431 T N 5.030 119.410 114.554 -0.289 0.000 2.822 431 T HA 0.108 4.458 4.350 -0.000 0.000 0.288 431 T C 0.436 174.897 174.700 -0.399 0.000 0.991 431 T CA 0.533 62.186 62.100 -0.744 0.000 1.176 431 T CB -0.258 68.117 68.868 -0.822 0.000 0.951 431 T HN 0.609 nan 8.240 nan 0.000 0.526 432 T N 4.614 119.033 114.554 -0.225 0.000 3.008 432 T HA 0.324 4.674 4.350 -0.000 0.000 0.328 432 T C -0.317 174.548 174.700 0.275 0.000 1.020 432 T CA -0.727 61.405 62.100 0.054 0.000 1.043 432 T CB 0.079 69.008 68.868 0.101 0.000 1.010 432 T HN 0.284 nan 8.240 nan 0.000 0.466 433 F N 4.037 123.967 119.950 -0.034 0.000 2.571 433 F HA 0.226 4.752 4.527 -0.000 0.000 0.384 433 F C 1.814 177.662 175.800 0.079 0.000 1.058 433 F CA -0.929 57.025 58.000 -0.076 0.000 1.200 433 F CB -0.172 38.545 39.000 -0.471 0.000 1.077 433 F HN 0.506 nan 8.300 nan 0.000 0.558 434 T N 2.520 117.214 114.554 0.233 0.000 2.816 434 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 434 T C -2.665 172.159 174.700 0.208 0.000 0.993 434 T CA -2.151 60.062 62.100 0.189 0.000 0.994 434 T CB 0.929 69.863 68.868 0.110 0.000 1.025 434 T HN 0.161 nan 8.240 nan 0.000 0.529 435 P HA 0.155 nan 4.420 nan 0.000 0.265 435 P C -0.310 177.144 177.300 0.258 0.000 1.193 435 P CA 0.223 63.453 63.100 0.217 0.000 0.765 435 P CB -0.164 31.663 31.700 0.212 0.000 0.823 436 Y N -0.619 119.746 120.300 0.108 0.000 4.174 436 Y HA -0.314 4.236 4.550 -0.000 0.000 0.342 436 Y C 2.009 177.848 175.900 -0.101 0.000 1.191 436 Y CA 1.575 59.676 58.100 0.002 0.000 1.799 436 Y CB -2.155 36.263 38.460 -0.069 0.000 0.869 436 Y HN 0.393 nan 8.280 nan 0.000 0.417 437 Q N -0.321 119.471 119.800 -0.013 0.000 2.226 437 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 437 Q C 1.573 177.417 176.000 -0.260 0.000 0.975 437 Q CA 1.769 57.385 55.803 -0.312 0.000 0.866 437 Q CB -0.303 28.147 28.738 -0.482 0.000 0.915 437 Q HN 0.567 nan 8.270 nan 0.000 0.440 438 F N 1.753 121.794 119.950 0.152 0.000 2.075 438 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 438 F C 2.738 178.626 175.800 0.147 0.000 1.113 438 F CA 1.863 60.059 58.000 0.327 0.000 1.218 438 F CB -0.382 38.812 39.000 0.324 0.000 0.984 438 F HN 0.167 nan 8.300 nan 0.000 0.472 439 Q N 0.233 120.180 119.800 0.245 0.000 2.245 439 Q HA -0.136 4.203 4.340 -0.000 0.000 0.201 439 Q C 2.244 178.260 176.000 0.027 0.000 0.955 439 Q CA 1.042 56.927 55.803 0.136 0.000 0.870 439 Q CB -0.486 28.315 28.738 0.105 0.000 0.945 439 Q HN 0.396 nan 8.270 nan 0.000 0.461 440 R N -0.712 119.706 120.500 -0.136 0.000 2.073 440 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 440 R C 0.950 177.100 176.300 -0.251 0.000 1.120 440 R CA 1.384 57.258 56.100 -0.377 0.000 0.967 440 R CB 0.143 29.915 30.300 -0.880 0.000 0.862 440 R HN 0.257 nan 8.270 nan 0.000 0.436 441 F N -1.124 118.783 119.950 -0.072 0.000 2.680 441 F HA 0.320 4.847 4.527 -0.000 0.000 0.290 441 F C 2.216 178.019 175.800 0.005 0.000 1.114 441 F CA -0.183 57.744 58.000 -0.122 0.000 1.333 441 F CB -0.527 38.268 39.000 -0.342 0.000 1.091 441 F HN -0.108 nan 8.300 nan 0.000 0.606 442 S N 0.510 116.398 115.700 0.313 0.000 2.380 442 S HA -0.268 4.202 4.470 -0.000 0.000 0.229 442 S C 1.971 176.708 174.600 0.229 0.000 1.050 442 S CA 2.148 60.566 58.200 0.364 0.000 1.100 442 S CB -0.297 63.172 63.200 0.448 0.000 0.984 442 S HN 0.449 nan 8.310 nan 0.000 0.434 443 E N 0.397 120.703 120.200 0.177 0.000 2.152 443 E HA -0.011 4.338 4.350 -0.000 0.000 0.192 443 E C 2.293 178.937 176.600 0.074 0.000 0.983 443 E CA 0.788 57.258 56.400 0.116 0.000 0.818 443 E CB -0.199 29.561 29.700 0.099 0.000 0.758 443 E HN 0.526 nan 8.360 nan 0.000 0.467 444 A N 0.977 123.850 122.820 0.087 0.000 1.969 444 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 444 A C 2.112 179.659 177.584 -0.062 0.000 1.169 444 A CA 0.939 52.991 52.037 0.025 0.000 0.635 444 A CB -0.398 18.656 19.000 0.090 0.000 0.810 444 A HN 0.121 nan 8.150 nan 0.000 0.445 445 L N -0.484 120.745 121.223 0.010 0.000 2.131 445 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 445 L C 2.715 179.563 176.870 -0.036 0.000 1.087 445 L CA 1.622 56.464 54.840 0.003 0.000 0.767 445 L CB -0.474 41.699 42.059 0.191 0.000 0.917 445 L HN 0.588 nan 8.230 nan 0.000 0.441 446 T N -2.869 111.700 114.554 0.024 0.000 3.081 446 T HA 0.298 4.647 4.350 -0.000 0.000 0.250 446 T C 0.779 175.508 174.700 0.049 0.000 1.100 446 T CA 0.135 62.260 62.100 0.041 0.000 1.038 446 T CB -0.055 68.855 68.868 0.070 0.000 0.962 446 T HN 0.154 nan 8.240 nan 0.000 0.516 447 A N 3.538 126.355 122.820 -0.006 0.000 2.363 447 A HA 0.632 4.952 4.320 -0.000 0.000 0.270 447 A C -2.092 175.486 177.584 -0.010 0.000 1.121 447 A CA -1.795 50.238 52.037 -0.008 0.000 0.800 447 A CB 0.298 19.283 19.000 -0.025 0.000 1.052 447 A HN 0.298 nan 8.150 nan 0.000 0.493 448 P HA 0.256 nan 4.420 nan 0.000 0.273 448 P C -0.866 176.357 177.300 -0.129 0.000 1.250 448 P CA -0.028 62.931 63.100 -0.235 0.000 0.793 448 P CB 0.573 31.732 31.700 -0.902 0.000 1.011 449 Q N -0.697 119.045 119.800 -0.097 0.000 3.025 449 Q HA 0.445 4.785 4.340 -0.000 0.000 0.216 449 Q C 0.237 176.235 176.000 -0.004 0.000 0.828 449 Q CA -0.189 55.599 55.803 -0.026 0.000 0.806 449 Q CB 0.114 28.876 28.738 0.040 0.000 1.423 449 Q HN 0.526 nan 8.270 nan 0.000 0.455 450 G N 2.079 110.872 108.800 -0.013 0.000 2.719 450 G HA2 0.006 3.966 3.960 -0.000 0.000 0.211 450 G HA3 0.006 3.966 3.960 -0.000 0.000 0.211 450 G C 0.901 175.790 174.900 -0.017 0.000 1.140 450 G CA -0.116 44.950 45.100 -0.057 0.000 0.790 450 G HN 0.473 nan 8.290 nan 0.000 0.529 451 R N -0.446 120.106 120.500 0.087 0.000 2.317 451 R HA 0.317 4.657 4.340 -0.000 0.000 0.208 451 R C -0.101 176.383 176.300 0.307 0.000 0.914 451 R CA -0.099 56.167 56.100 0.277 0.000 1.060 451 R CB 0.231 30.597 30.300 0.111 0.000 1.015 451 R HN 0.284 nan 8.270 nan 0.000 0.498 452 I N 1.365 121.983 120.570 0.079 0.000 2.307 452 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 452 I C -0.508 175.526 176.117 -0.139 0.000 1.021 452 I CA -0.411 60.907 61.300 0.030 0.000 1.224 452 I CB 0.737 38.763 38.000 0.043 0.000 1.376 452 I HN -0.184 nan 8.210 nan 0.000 0.470 453 F N 5.335 125.194 119.950 -0.151 0.000 2.440 453 F HA 0.606 5.133 4.527 -0.000 0.000 0.328 453 F C -0.253 175.346 175.800 -0.334 0.000 1.070 453 F CA -0.523 57.437 58.000 -0.067 0.000 1.011 453 F CB 1.428 40.409 39.000 -0.031 0.000 1.226 453 F HN 0.144 nan 8.300 nan 0.000 0.491 454 F N 1.035 121.089 119.950 0.175 0.000 2.540 454 F HA 0.766 5.293 4.527 -0.000 0.000 0.317 454 F C 0.055 175.857 175.800 0.003 0.000 1.104 454 F CA -0.783 57.266 58.000 0.081 0.000 0.913 454 F CB 1.646 40.674 39.000 0.047 0.000 1.170 454 F HN 0.533 nan 8.300 nan 0.000 0.450 455 A N 1.147 124.022 122.820 0.093 0.000 2.552 455 A HA 1.007 5.327 4.320 -0.000 0.000 0.288 455 A C -0.252 177.257 177.584 -0.126 0.000 1.193 455 A CA -0.406 51.607 52.037 -0.039 0.000 0.713 455 A CB 1.450 20.432 19.000 -0.031 0.000 1.305 455 A HN 1.779 nan 8.150 nan 0.000 0.424 456 G N -1.121 107.593 108.800 -0.143 0.000 2.423 456 G HA2 0.163 4.123 3.960 -0.000 0.000 0.684 456 G HA3 0.163 4.123 3.960 -0.000 0.000 0.684 456 G C 0.332 175.148 174.900 -0.139 0.000 1.309 456 G CA 0.410 45.449 45.100 -0.102 0.000 0.950 456 G HN 1.115 nan 8.290 nan 0.000 0.587 457 E N -0.828 119.382 120.200 0.017 0.000 2.085 457 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 457 E C 2.114 178.756 176.600 0.069 0.000 0.994 457 E CA 2.412 58.843 56.400 0.053 0.000 0.801 457 E CB -0.248 29.499 29.700 0.078 0.000 0.743 457 E HN 0.770 nan 8.360 nan 0.000 0.453 458 Y N -0.050 120.260 120.300 0.017 0.000 2.509 458 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 458 Y C 2.084 178.057 175.900 0.121 0.000 1.133 458 Y CA 1.171 59.240 58.100 -0.052 0.000 1.283 458 Y CB -0.872 37.586 38.460 -0.003 0.000 1.001 458 Y HN -0.016 nan 8.280 nan 0.000 0.555 459 T N -1.848 112.454 114.554 -0.421 0.000 3.107 459 T HA 0.583 4.933 4.350 -0.000 0.000 0.249 459 T C 0.724 175.399 174.700 -0.042 0.000 1.096 459 T CA 0.006 61.973 62.100 -0.222 0.000 1.012 459 T CB -0.498 68.155 68.868 -0.358 0.000 0.977 459 T HN 0.470 nan 8.240 nan 0.000 0.527 460 A N 0.767 123.595 122.820 0.015 0.000 2.252 460 A HA 0.555 4.875 4.320 -0.000 0.000 0.305 460 A C 1.401 178.982 177.584 -0.004 0.000 1.097 460 A CA -0.642 51.397 52.037 0.003 0.000 0.849 460 A CB 0.683 19.690 19.000 0.011 0.000 1.142 460 A HN 0.174 nan 8.150 nan 0.000 0.499 461 E N -0.226 119.959 120.200 -0.026 0.000 2.072 461 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 461 E C 0.615 177.135 176.600 -0.133 0.000 0.985 461 E CA 1.325 57.707 56.400 -0.030 0.000 0.801 461 E CB 0.069 29.771 29.700 0.004 0.000 0.750 461 E HN 0.707 nan 8.360 nan 0.000 0.452 462 A N 0.165 122.909 122.820 -0.127 0.000 2.365 462 A HA 0.550 4.869 4.320 -0.000 0.000 0.318 462 A C -1.321 176.210 177.584 -0.088 0.000 1.091 462 A CA -0.549 51.402 52.037 -0.144 0.000 0.763 462 A CB 0.583 19.611 19.000 0.046 0.000 1.248 462 A HN 0.233 nan 8.150 nan 0.000 0.442 463 H N -0.106 118.987 119.070 0.039 0.000 2.467 463 H HA 0.527 5.083 4.556 -0.000 0.000 0.331 463 H C 1.055 176.276 175.328 -0.180 0.000 1.120 463 H CA 0.205 56.206 56.048 -0.078 0.000 1.270 463 H CB 1.478 31.134 29.762 -0.178 0.000 1.466 463 H HN 1.344 nan 8.280 nan 0.000 0.504 464 G N 1.439 110.148 108.800 -0.152 0.000 2.132 464 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 464 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 464 G C -0.813 173.547 174.900 -0.900 0.000 0.989 464 G CA -0.342 44.456 45.100 -0.503 0.000 0.676 464 G HN 0.624 nan 8.290 nan 0.000 0.522 465 W N -0.790 120.518 121.300 0.014 0.000 2.715 465 W HA 0.671 5.331 4.660 -0.000 0.000 0.331 465 W C 1.293 177.790 176.519 -0.037 0.000 1.031 465 W CA -1.242 56.108 57.345 0.008 0.000 1.237 465 W CB 0.729 30.201 29.460 0.020 0.000 1.378 465 W HN -0.035 nan 8.180 nan 0.000 0.454 466 I N 1.205 121.904 120.570 0.215 0.000 2.185 466 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 466 I C 2.118 178.276 176.117 0.068 0.000 1.088 466 I CA 2.034 63.395 61.300 0.103 0.000 1.347 466 I CB -0.186 37.877 38.000 0.105 0.000 1.041 466 I HN 0.558 nan 8.210 nan 0.000 0.415 467 D N -0.238 120.200 120.400 0.064 0.000 2.149 467 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 467 D C 2.227 178.474 176.300 -0.089 0.000 0.990 467 D CA 1.581 55.539 54.000 -0.069 0.000 0.839 467 D CB 0.077 40.651 40.800 -0.377 0.000 0.948 467 D HN 0.153 nan 8.370 nan 0.000 0.460 468 S N -1.982 113.679 115.700 -0.064 0.000 2.439 468 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 468 S C 1.889 176.460 174.600 -0.048 0.000 1.029 468 S CA 1.088 59.258 58.200 -0.049 0.000 0.946 468 S CB -0.335 62.866 63.200 0.002 0.000 0.797 468 S HN 0.266 nan 8.310 nan 0.000 0.504 469 T N 2.624 117.168 114.554 -0.016 0.000 2.684 469 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 469 T C 1.645 176.304 174.700 -0.068 0.000 1.036 469 T CA 1.610 63.690 62.100 -0.033 0.000 1.148 469 T CB -0.360 68.499 68.868 -0.015 0.000 0.863 469 T HN 0.363 nan 8.240 nan 0.000 0.436 470 I N 0.539 121.070 120.570 -0.065 0.000 2.179 470 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 470 I C 2.787 178.836 176.117 -0.114 0.000 1.088 470 I CA 1.206 62.455 61.300 -0.084 0.000 1.357 470 I CB -0.304 37.664 38.000 -0.053 0.000 1.051 470 I HN 0.124 nan 8.210 nan 0.000 0.409 471 K N 0.920 121.229 120.400 -0.151 0.000 2.044 471 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 471 K C 2.342 178.725 176.600 -0.363 0.000 1.049 471 K CA 2.222 58.329 56.287 -0.300 0.000 0.927 471 K CB -0.268 32.058 32.500 -0.290 0.000 0.713 471 K HN 0.451 nan 8.250 nan 0.000 0.443 472 S N -0.609 114.955 115.700 -0.227 0.000 2.383 472 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 472 S C 2.185 176.691 174.600 -0.157 0.000 1.030 472 S CA 1.375 59.461 58.200 -0.190 0.000 1.002 472 S CB -0.729 62.392 63.200 -0.132 0.000 0.829 472 S HN 0.394 nan 8.310 nan 0.000 0.467 473 G N 1.578 110.301 108.800 -0.129 0.000 2.422 473 G HA2 0.063 4.023 3.960 -0.000 0.000 0.218 473 G HA3 0.063 4.023 3.960 -0.000 0.000 0.218 473 G C 1.453 176.306 174.900 -0.079 0.000 1.140 473 G CA 0.690 45.737 45.100 -0.087 0.000 0.775 473 G HN 0.508 nan 8.290 nan 0.000 0.545 474 L N 0.386 121.541 121.223 -0.112 0.000 2.156 474 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 474 L C 3.109 179.970 176.870 -0.016 0.000 1.095 474 L CA 1.227 56.057 54.840 -0.017 0.000 0.770 474 L CB -0.713 41.381 42.059 0.058 0.000 0.914 474 L HN 0.158 nan 8.230 nan 0.000 0.439 475 T N 0.202 114.571 114.554 -0.307 0.000 2.674 475 T HA -0.174 4.175 4.350 -0.000 0.000 0.265 475 T C 2.058 176.772 174.700 0.024 0.000 1.039 475 T CA 1.490 63.488 62.100 -0.170 0.000 1.150 475 T CB -0.223 68.478 68.868 -0.278 0.000 0.864 475 T HN 0.432 nan 8.240 nan 0.000 0.427 476 A N 1.534 124.348 122.820 -0.010 0.000 1.883 476 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 476 A C 2.633 180.119 177.584 -0.164 0.000 1.186 476 A CA 2.091 54.132 52.037 0.007 0.000 0.624 476 A CB -1.206 17.815 19.000 0.034 0.000 0.822 476 A HN 0.524 nan 8.150 nan 0.000 0.444 477 A N -0.721 122.030 122.820 -0.115 0.000 1.972 477 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 477 A C 2.270 179.781 177.584 -0.122 0.000 1.169 477 A CA 1.658 53.608 52.037 -0.146 0.000 0.635 477 A CB -0.473 18.498 19.000 -0.047 0.000 0.810 477 A HN 0.486 nan 8.150 nan 0.000 0.446 478 R N -0.072 120.430 120.500 0.002 0.000 2.090 478 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 478 R C 0.963 177.237 176.300 -0.043 0.000 1.110 478 R CA 1.740 57.863 56.100 0.039 0.000 0.973 478 R CB -0.515 29.908 30.300 0.206 0.000 0.869 478 R HN 0.400 nan 8.270 nan 0.000 0.440 479 D N 0.281 120.644 120.400 -0.062 0.000 2.117 479 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 479 D C 1.982 178.056 176.300 -0.376 0.000 0.982 479 D CA 1.049 55.002 54.000 -0.077 0.000 0.828 479 D CB -0.099 40.784 40.800 0.138 0.000 0.967 479 D HN 0.020 nan 8.370 nan 0.000 0.464 480 V N 1.020 120.465 119.914 -0.781 0.000 2.343 480 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 480 V C 2.174 177.868 176.094 -0.667 0.000 1.051 480 V CA 1.536 63.196 62.300 -1.067 0.000 1.036 480 V CB -0.522 30.656 31.823 -1.076 0.000 0.654 480 V HN 0.151 nan 8.190 nan 0.000 0.451 481 N N 0.250 118.725 118.700 -0.376 0.000 2.069 481 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 481 N C 1.963 177.412 175.510 -0.101 0.000 1.031 481 N CA 1.667 54.624 53.050 -0.154 0.000 0.852 481 N CB -0.205 38.269 38.487 -0.022 0.000 1.018 481 N HN 0.395 nan 8.380 nan 0.000 0.423 482 R N -0.086 120.352 120.500 -0.104 0.000 2.081 482 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 482 R C 2.234 178.512 176.300 -0.036 0.000 1.131 482 R CA 1.319 57.394 56.100 -0.043 0.000 0.960 482 R CB -0.440 29.852 30.300 -0.013 0.000 0.856 482 R HN 0.228 nan 8.270 nan 0.000 0.436 483 A N 1.036 123.794 122.820 -0.104 0.000 1.883 483 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 483 A C 2.175 179.771 177.584 0.020 0.000 1.186 483 A CA 2.181 54.192 52.037 -0.043 0.000 0.624 483 A CB -0.835 18.066 19.000 -0.164 0.000 0.822 483 A HN 0.466 nan 8.150 nan 0.000 0.444 484 S N -0.627 115.017 115.700 -0.093 0.000 2.474 484 S HA -0.121 4.348 4.470 -0.000 0.000 0.235 484 S C 1.474 176.147 174.600 0.123 0.000 0.997 484 S CA 1.425 59.683 58.200 0.097 0.000 0.949 484 S CB -0.305 62.925 63.200 0.049 0.000 0.766 484 S HN 0.628 nan 8.310 nan 0.000 0.517 485 E N 0.592 120.836 120.200 0.073 0.000 2.427 485 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 485 E C 0.426 177.064 176.600 0.063 0.000 1.028 485 E CA 0.471 56.910 56.400 0.065 0.000 0.864 485 E CB 0.190 29.913 29.700 0.039 0.000 0.813 485 E HN 0.845 nan 8.360 nan 0.000 0.514 486 Q N 0.000 119.845 119.800 0.075 0.000 2.315 486 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 486 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 486 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 486 Q HN 0.000 nan 8.270 nan 0.000 0.481