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 2w5f_1_A DATA FIRST_RESID 32 DATA SEQUENCE ADYEVVHDTF EVNFDGWCNL GVDTYLTAVE NEGNNGTRGM MVINRSSASD DATA SEQUENCE GAYSEKGFYL DGGVEYKYSV FVKHNGTGTE TFKLSVSYLD SETEEENKEV DATA SEQUENCE IATKDVVAGE WTEISAKYKA PKTAVNITLS ITTDSTVDFI FDDVTITRKX DATA SEQUENCE XXXXXXXXAA NAVLKDMYAN YFRVGSVLNS GTVNNSSIKA LILREFNSIT DATA SEQUENCE CENEMKPDAT LVQSGSTNTN IRVSLNRAAS ILNFCAQNNI AVRGHTLVWH DATA SEQUENCE SQTPQWFFKD NFQDNGNWVS QSVMDQRLES YIKNMFAEIQ RQYPSLNLYA DATA SEQUENCE YDVVNAAVSD DANRTRYYGG AREPGYGNGR SPWVQIYGDN KFIEKAFTYA DATA SEQUENCE RKYAPANCKL YYNDYNEYWD HKRDCIASIC ANLYNKGLLD GVGMQSHINA DATA SEQUENCE DMNGFSGIQN YKAALQKYIN IGCDVQITEL DISTENGKFS LQQQADKYKA DATA SEQUENCE VFQAAVDINR TSSKGKVTAV CVWGPNDANT WLGSQNAPLL FNANNQPKPA DATA SEQUENCE YNAVASIIPQ SEWGDGNNPA 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.611 177.584 0.046 0.000 1.274 32 A CA 0.000 52.062 52.037 0.041 0.000 0.836 32 A CB 0.000 19.026 19.000 0.044 0.000 0.831 33 D N -2.040 118.400 120.400 0.067 0.000 1.549 33 D HA -0.003 4.637 4.640 -0.000 0.000 0.673 33 D C -0.775 175.601 176.300 0.126 0.000 0.858 33 D CA 0.560 54.609 54.000 0.082 0.000 1.191 33 D CB 0.007 40.854 40.800 0.079 0.000 1.664 33 D HN 0.579 nan 8.370 nan 0.000 0.479 34 Y N 2.264 122.579 120.300 0.025 0.000 2.350 34 Y HA 0.460 5.010 4.550 -0.000 0.000 0.338 34 Y C -0.827 175.104 175.900 0.052 0.000 0.961 34 Y CA -0.673 57.449 58.100 0.036 0.000 1.100 34 Y CB 1.633 40.115 38.460 0.038 0.000 1.179 34 Y HN -0.228 nan 8.280 nan 0.000 0.454 35 E N 5.248 125.276 120.200 -0.288 0.000 2.130 35 E HA 0.279 4.629 4.350 -0.000 0.000 0.284 35 E C 0.087 176.643 176.600 -0.074 0.000 1.018 35 E CA -0.335 55.989 56.400 -0.126 0.000 0.817 35 E CB 1.087 30.699 29.700 -0.147 0.000 1.078 35 E HN 0.741 nan 8.360 nan 0.000 0.396 36 V N 1.988 121.983 119.914 0.134 0.000 3.431 36 V HA 0.256 4.376 4.120 -0.000 0.000 0.253 36 V C 0.320 176.417 176.094 0.006 0.000 1.184 36 V CA -0.031 62.383 62.300 0.189 0.000 1.104 36 V CB 0.681 32.679 31.823 0.292 0.000 0.799 36 V HN 0.294 nan 8.190 nan 0.000 0.462 37 V N 1.049 120.938 119.914 -0.041 0.000 2.686 37 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 37 V C -1.220 174.878 176.094 0.006 0.000 1.065 37 V CA -0.505 61.734 62.300 -0.102 0.000 0.894 37 V CB 1.609 33.378 31.823 -0.090 0.000 1.004 37 V HN 0.633 nan 8.190 nan 0.000 0.424 38 H N 2.746 121.749 119.070 -0.112 0.000 3.108 38 H HA 0.365 4.921 4.556 -0.000 0.000 0.301 38 H C -1.303 173.948 175.328 -0.129 0.000 1.139 38 H CA -0.806 55.192 56.048 -0.084 0.000 1.552 38 H CB 0.878 30.587 29.762 -0.089 0.000 1.663 38 H HN 0.655 nan 8.280 nan 0.000 0.517 39 D N 4.051 124.532 120.400 0.135 0.000 2.336 39 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 39 D C 0.226 176.322 176.300 -0.340 0.000 1.213 39 D CA 0.103 53.988 54.000 -0.192 0.000 0.870 39 D CB 1.379 42.040 40.800 -0.232 0.000 1.076 39 D HN 0.581 nan 8.370 nan 0.000 0.483 40 T N -0.054 114.242 114.554 -0.429 0.000 3.250 40 T HA 0.213 4.563 4.350 -0.000 0.000 0.391 40 T C 0.569 175.044 174.700 -0.375 0.000 1.502 40 T CA -0.870 61.018 62.100 -0.353 0.000 1.320 40 T CB -0.835 67.836 68.868 -0.328 0.000 1.102 40 T HN 0.066 nan 8.240 nan 0.000 0.610 41 F N 1.520 121.400 119.950 -0.117 0.000 2.330 41 F HA -0.098 4.429 4.527 -0.000 0.000 0.293 41 F C 1.684 177.415 175.800 -0.116 0.000 1.362 41 F CA 0.140 58.055 58.000 -0.141 0.000 1.509 41 F CB -1.055 37.777 39.000 -0.280 0.000 1.158 41 F HN 0.506 nan 8.300 nan 0.000 0.657 42 E N -0.345 119.838 120.200 -0.029 0.000 2.208 42 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 42 E C 2.132 178.734 176.600 0.003 0.000 0.988 42 E CA 0.870 57.253 56.400 -0.028 0.000 0.828 42 E CB -0.059 29.596 29.700 -0.075 0.000 0.763 42 E HN 0.433 nan 8.360 nan 0.000 0.478 43 V N -0.118 119.809 119.914 0.021 0.000 3.102 43 V HA 0.110 4.229 4.120 -0.000 0.000 0.225 43 V C 0.604 176.748 176.094 0.082 0.000 1.301 43 V CA 0.075 62.402 62.300 0.044 0.000 1.308 43 V CB 0.183 32.025 31.823 0.032 0.000 1.129 43 V HN 0.056 nan 8.190 nan 0.000 0.502 44 N N -0.544 118.214 118.700 0.097 0.000 2.671 44 N HA 0.386 5.125 4.740 -0.000 0.000 0.303 44 N C 0.003 175.664 175.510 0.252 0.000 1.277 44 N CA -0.574 52.526 53.050 0.084 0.000 0.933 44 N CB 0.663 39.202 38.487 0.087 0.000 1.190 44 N HN 0.022 nan 8.380 nan 0.000 0.600 45 F N 0.699 120.503 119.950 -0.242 0.000 2.811 45 F HA 0.072 4.599 4.527 -0.000 0.000 0.301 45 F C 0.238 176.285 175.800 0.412 0.000 1.151 45 F CA -0.109 57.934 58.000 0.072 0.000 1.412 45 F CB -0.646 38.287 39.000 -0.110 0.000 1.113 45 F HN 0.289 nan 8.300 nan 0.000 0.579 46 D N 0.237 120.925 120.400 0.479 0.000 2.811 46 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 46 D C 1.593 178.217 176.300 0.540 0.000 1.157 46 D CA 1.264 55.525 54.000 0.436 0.000 0.716 46 D CB -1.439 39.430 40.800 0.115 0.000 1.077 46 D HN 0.543 nan 8.370 nan 0.000 0.428 47 G N -2.253 106.906 108.800 0.598 0.000 2.157 47 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.248 47 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.248 47 G C 0.016 175.003 174.900 0.144 0.000 0.979 47 G CA 0.075 45.384 45.100 0.348 0.000 0.650 47 G HN 0.290 nan 8.290 nan 0.000 0.529 48 W N -0.106 121.415 121.300 0.369 0.000 2.376 48 W HA 0.686 5.346 4.660 -0.000 0.000 0.322 48 W C 0.551 177.167 176.519 0.161 0.000 1.160 48 W CA -0.631 56.883 57.345 0.281 0.000 1.218 48 W CB 1.295 31.039 29.460 0.474 0.000 1.205 48 W HN 0.243 nan 8.180 nan 0.000 0.559 49 C N 3.605 122.969 119.300 0.106 0.000 2.898 49 C HA 0.360 4.820 4.460 -0.000 0.000 0.304 49 C C -0.034 174.965 174.990 0.014 0.000 1.237 49 C CA -1.319 57.631 59.018 -0.112 0.000 1.529 49 C CB 1.228 28.526 27.740 -0.736 0.000 2.021 49 C HN 0.669 nan 8.230 nan 0.000 0.474 50 N N 2.182 120.957 118.700 0.125 0.000 2.497 50 N HA 0.146 4.886 4.740 -0.000 0.000 0.268 50 N C -1.027 174.686 175.510 0.339 0.000 1.171 50 N CA 0.107 53.277 53.050 0.200 0.000 0.948 50 N CB 0.906 39.486 38.487 0.155 0.000 1.069 50 N HN 0.754 nan 8.380 nan 0.000 0.460 51 L N 1.818 123.255 121.223 0.356 0.000 2.257 51 L HA 0.454 4.794 4.340 -0.000 0.000 0.290 51 L C 0.392 177.371 176.870 0.183 0.000 1.044 51 L CA -0.018 55.025 54.840 0.337 0.000 0.810 51 L CB 0.220 42.469 42.059 0.317 0.000 1.193 51 L HN 1.002 nan 8.230 nan 0.000 0.425 52 G N 2.848 111.729 108.800 0.134 0.000 3.209 52 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.686 52 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.686 52 G C 0.091 175.050 174.900 0.098 0.000 1.065 52 G CA -0.314 44.839 45.100 0.089 0.000 0.812 52 G HN 0.574 nan 8.290 nan 0.000 0.573 53 V N 1.016 120.971 119.914 0.068 0.000 2.469 53 V HA -0.070 4.050 4.120 -0.000 0.000 0.251 53 V C 1.855 177.992 176.094 0.072 0.000 1.064 53 V CA 2.907 65.247 62.300 0.066 0.000 1.066 53 V CB -0.080 31.761 31.823 0.029 0.000 0.667 53 V HN 0.741 nan 8.190 nan 0.000 0.461 54 D N -0.869 119.568 120.400 0.062 0.000 2.369 54 D HA 0.126 4.765 4.640 -0.000 0.000 0.211 54 D C 0.853 177.212 176.300 0.099 0.000 1.077 54 D CA 0.203 54.242 54.000 0.066 0.000 0.842 54 D CB 0.202 41.019 40.800 0.027 0.000 0.947 54 D HN 0.414 nan 8.370 nan 0.000 0.509 55 T N 0.778 115.396 114.554 0.107 0.000 2.940 55 T HA 0.023 4.373 4.350 -0.000 0.000 0.309 55 T C -0.376 174.436 174.700 0.186 0.000 1.056 55 T CA 0.253 62.424 62.100 0.118 0.000 1.137 55 T CB 0.755 69.685 68.868 0.103 0.000 0.976 55 T HN -0.009 nan 8.240 nan 0.000 0.547 56 Y N 2.415 122.727 120.300 0.021 0.000 2.350 56 Y HA 0.539 5.089 4.550 -0.000 0.000 0.338 56 Y C -1.315 174.599 175.900 0.023 0.000 0.961 56 Y CA -1.451 56.670 58.100 0.035 0.000 1.100 56 Y CB 0.838 39.309 38.460 0.019 0.000 1.179 56 Y HN 0.412 nan 8.280 nan 0.000 0.454 57 L N 4.546 125.510 121.223 -0.431 0.000 2.309 57 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 57 L C -0.189 176.413 176.870 -0.447 0.000 1.036 57 L CA -0.227 54.417 54.840 -0.326 0.000 0.806 57 L CB 1.970 43.958 42.059 -0.118 0.000 1.220 57 L HN 0.699 nan 8.230 nan 0.000 0.429 58 T N 2.765 117.114 114.554 -0.340 0.000 3.143 58 T HA 0.758 5.108 4.350 -0.000 0.000 0.312 58 T C -0.911 173.582 174.700 -0.346 0.000 0.986 58 T CA -0.472 61.519 62.100 -0.182 0.000 1.024 58 T CB 0.801 69.707 68.868 0.064 0.000 1.030 58 T HN 0.721 nan 8.240 nan 0.000 0.448 59 A N 4.203 126.757 122.820 -0.442 0.000 2.328 59 A HA 0.732 5.052 4.320 -0.000 0.000 0.284 59 A C -0.379 177.114 177.584 -0.151 0.000 1.160 59 A CA -0.393 51.384 52.037 -0.434 0.000 0.818 59 A CB 0.546 19.246 19.000 -0.500 0.000 1.087 59 A HN 0.784 nan 8.150 nan 0.000 0.504 60 V N 3.846 123.678 119.914 -0.136 0.000 2.577 60 V HA 0.243 4.363 4.120 -0.000 0.000 0.303 60 V C -0.182 175.891 176.094 -0.034 0.000 1.042 60 V CA -0.907 61.361 62.300 -0.053 0.000 0.872 60 V CB 1.663 33.464 31.823 -0.038 0.000 0.998 60 V HN 0.993 nan 8.190 nan 0.000 0.423 61 E N 2.996 123.189 120.200 -0.012 0.000 2.459 61 E HA 0.009 4.358 4.350 -0.000 0.000 0.264 61 E C 0.816 177.413 176.600 -0.004 0.000 1.055 61 E CA 0.775 57.170 56.400 -0.009 0.000 0.957 61 E CB 0.166 29.865 29.700 -0.001 0.000 0.952 61 E HN 0.841 nan 8.360 nan 0.000 0.448 62 N N 0.455 119.151 118.700 -0.008 0.000 2.946 62 N HA -0.212 4.528 4.740 -0.000 0.000 0.223 62 N C 0.443 175.973 175.510 0.033 0.000 0.850 62 N CA 1.369 54.420 53.050 0.003 0.000 1.057 62 N CB -0.519 37.974 38.487 0.009 0.000 1.020 62 N HN 0.397 nan 8.380 nan 0.000 0.616 63 E N 0.329 120.559 120.200 0.049 0.000 2.481 63 E HA 0.209 4.559 4.350 -0.000 0.000 0.198 63 E C 1.375 178.123 176.600 0.246 0.000 1.027 63 E CA 0.618 57.091 56.400 0.121 0.000 0.900 63 E CB 0.174 29.919 29.700 0.074 0.000 0.993 63 E HN 0.493 nan 8.360 nan 0.000 0.482 64 G N 1.176 110.040 108.800 0.107 0.000 2.508 64 G HA2 0.040 4.000 3.960 -0.000 0.000 0.278 64 G HA3 0.040 4.000 3.960 -0.000 0.000 0.278 64 G C 0.197 174.847 174.900 -0.417 0.000 1.389 64 G CA -0.462 44.635 45.100 -0.004 0.000 1.050 64 G HN 0.073 nan 8.290 nan 0.000 0.522 65 N N 0.413 118.464 118.700 -1.081 0.000 2.518 65 N HA 0.018 4.757 4.740 -0.000 0.000 0.266 65 N C 0.485 175.552 175.510 -0.739 0.000 1.196 65 N CA -0.026 52.094 53.050 -1.549 0.000 0.947 65 N CB 0.055 37.712 38.487 -1.385 0.000 1.098 65 N HN 0.436 nan 8.380 nan 0.000 0.450 66 N N 2.181 120.519 118.700 -0.602 0.000 2.721 66 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 66 N C 0.526 175.915 175.510 -0.202 0.000 1.072 66 N CA 1.212 54.072 53.050 -0.316 0.000 0.710 66 N CB -1.531 36.777 38.487 -0.298 0.000 0.993 66 N HN 0.933 nan 8.380 nan 0.000 0.547 67 G N -1.622 107.084 108.800 -0.158 0.000 2.155 67 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 67 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 67 G C 0.494 175.342 174.900 -0.087 0.000 0.983 67 G CA 1.676 46.730 45.100 -0.076 0.000 0.676 67 G HN 1.041 nan 8.290 nan 0.000 0.528 68 T N -2.767 111.704 114.554 -0.138 0.000 2.852 68 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 68 T C 0.551 175.198 174.700 -0.087 0.000 0.993 68 T CA -0.091 61.940 62.100 -0.116 0.000 0.933 68 T CB 1.486 70.265 68.868 -0.149 0.000 1.187 68 T HN 0.524 nan 8.240 nan 0.000 0.559 69 R N -0.441 120.020 120.500 -0.064 0.000 2.491 69 R HA 0.530 4.870 4.340 -0.000 0.000 0.283 69 R C 0.223 176.498 176.300 -0.043 0.000 1.072 69 R CA 0.069 56.144 56.100 -0.041 0.000 1.048 69 R CB -0.078 30.211 30.300 -0.019 0.000 0.983 69 R HN 0.941 nan 8.270 nan 0.000 0.450 70 G N 2.466 111.213 108.800 -0.087 0.000 2.658 70 G HA2 0.463 4.423 3.960 -0.000 0.000 0.292 70 G HA3 0.463 4.423 3.960 -0.000 0.000 0.292 70 G C -1.606 173.004 174.900 -0.483 0.000 1.320 70 G CA -0.883 44.110 45.100 -0.178 0.000 0.933 70 G HN 0.511 nan 8.290 nan 0.000 0.476 71 M N 1.538 120.557 119.600 -0.968 0.000 2.061 71 M HA 0.547 5.027 4.480 -0.000 0.000 0.346 71 M C -0.159 175.707 176.300 -0.723 0.000 1.112 71 M CA -0.515 54.022 55.300 -1.273 0.000 1.021 71 M CB 0.542 31.658 32.600 -2.473 0.000 1.530 71 M HN 0.381 nan 8.290 nan 0.000 0.437 72 M N 4.246 123.576 119.600 -0.450 0.000 2.249 72 M HA 0.464 4.944 4.480 -0.000 0.000 0.351 72 M C -0.905 175.228 176.300 -0.279 0.000 1.180 72 M CA -0.660 54.486 55.300 -0.257 0.000 1.127 72 M CB 1.124 33.634 32.600 -0.149 0.000 1.546 72 M HN 0.370 nan 8.290 nan 0.000 0.461 73 V N 5.298 125.008 119.914 -0.339 0.000 2.376 73 V HA 0.556 4.676 4.120 -0.000 0.000 0.287 73 V C -0.245 175.651 176.094 -0.330 0.000 1.015 73 V CA -0.569 61.481 62.300 -0.416 0.000 0.834 73 V CB 1.161 32.465 31.823 -0.866 0.000 1.001 73 V HN 0.814 nan 8.190 nan 0.000 0.428 74 I N 1.100 121.601 120.570 -0.115 0.000 3.239 74 I HA 0.716 4.886 4.170 -0.000 0.000 0.314 74 I C 0.471 176.603 176.117 0.025 0.000 1.126 74 I CA -1.035 60.245 61.300 -0.034 0.000 0.973 74 I CB 2.078 40.095 38.000 0.028 0.000 1.252 74 I HN 0.480 nan 8.210 nan 0.000 0.463 75 N N 1.048 119.759 118.700 0.018 0.000 2.747 75 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 75 N C -0.833 174.692 175.510 0.024 0.000 1.107 75 N CA 0.586 53.651 53.050 0.024 0.000 0.707 75 N CB -0.782 37.730 38.487 0.043 0.000 1.054 75 N HN 0.625 nan 8.380 nan 0.000 0.555 76 R N -0.136 120.369 120.500 0.009 0.000 2.389 76 R HA 0.244 4.584 4.340 -0.000 0.000 0.295 76 R C 1.045 177.351 176.300 0.009 0.000 1.075 76 R CA 0.678 56.788 56.100 0.016 0.000 1.005 76 R CB 0.674 30.986 30.300 0.020 0.000 0.987 76 R HN 0.431 nan 8.270 nan 0.000 0.452 77 S N -0.750 114.956 115.700 0.010 0.000 2.666 77 S HA 0.087 4.556 4.470 -0.000 0.000 0.239 77 S C 0.269 174.866 174.600 -0.005 0.000 1.031 77 S CA -0.435 57.764 58.200 -0.001 0.000 1.015 77 S CB 0.465 63.663 63.200 -0.003 0.000 0.981 77 S HN 0.585 nan 8.310 nan 0.000 0.547 78 S N -0.234 115.465 115.700 -0.001 0.000 2.638 78 S HA 0.830 5.300 4.470 -0.000 0.000 0.274 78 S C 0.852 175.447 174.600 -0.008 0.000 1.157 78 S CA -0.410 57.785 58.200 -0.009 0.000 0.826 78 S CB 0.999 64.193 63.200 -0.011 0.000 1.139 78 S HN 0.354 nan 8.310 nan 0.000 0.474 79 A N 1.448 124.254 122.820 -0.023 0.000 1.978 79 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 79 A C 2.170 179.743 177.584 -0.019 0.000 1.170 79 A CA 2.089 54.105 52.037 -0.035 0.000 0.636 79 A CB -1.431 17.536 19.000 -0.054 0.000 0.810 79 A HN 1.484 nan 8.150 nan 0.000 0.448 80 S N -0.178 115.516 115.700 -0.010 0.000 2.481 80 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 80 S C 0.276 174.896 174.600 0.033 0.000 0.996 80 S CA 0.212 58.412 58.200 0.000 0.000 0.942 80 S CB -0.387 62.807 63.200 -0.010 0.000 0.768 80 S HN 0.470 nan 8.310 nan 0.000 0.520 81 D N 1.587 122.014 120.400 0.046 0.000 2.399 81 D HA 0.580 5.220 4.640 -0.000 0.000 0.241 81 D C 0.755 177.135 176.300 0.132 0.000 1.133 81 D CA 1.111 55.159 54.000 0.080 0.000 0.890 81 D CB 1.182 42.019 40.800 0.062 0.000 1.201 81 D HN 0.456 nan 8.370 nan 0.000 0.432 82 G N -0.683 108.223 108.800 0.177 0.000 2.593 82 G HA2 0.532 4.492 3.960 -0.000 0.000 0.103 82 G HA3 0.532 4.492 3.960 -0.000 0.000 0.103 82 G C -1.804 173.266 174.900 0.283 0.000 1.103 82 G CA 0.153 45.417 45.100 0.273 0.000 1.109 82 G HN 0.697 nan 8.290 nan 0.000 0.516 83 A N -0.868 122.171 122.820 0.366 0.000 2.475 83 A HA 0.920 5.240 4.320 -0.000 0.000 0.301 83 A C -1.072 176.878 177.584 0.610 0.000 1.059 83 A CA -0.299 52.014 52.037 0.460 0.000 0.710 83 A CB 1.356 20.636 19.000 0.465 0.000 1.288 83 A HN 2.124 nan 8.150 nan 0.000 0.408 84 Y N -0.632 119.912 120.300 0.408 0.000 2.581 84 Y HA 0.856 5.406 4.550 -0.000 0.000 0.345 84 Y C -0.454 175.251 175.900 -0.325 0.000 1.036 84 Y CA -0.904 57.249 58.100 0.090 0.000 1.042 84 Y CB 1.605 40.090 38.460 0.041 0.000 1.289 84 Y HN 0.803 nan 8.280 nan 0.000 0.471 85 S N 1.109 116.379 115.700 -0.717 0.000 2.619 85 S HA 0.363 4.833 4.470 -0.000 0.000 0.280 85 S C -1.733 172.725 174.600 -0.236 0.000 1.150 85 S CA -0.764 56.963 58.200 -0.788 0.000 0.978 85 S CB 0.899 63.089 63.200 -1.683 0.000 1.041 85 S HN 0.748 nan 8.310 nan 0.000 0.485 86 E N 3.248 123.432 120.200 -0.027 0.000 2.257 86 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 86 E C -0.153 176.492 176.600 0.075 0.000 1.049 86 E CA -0.390 56.047 56.400 0.063 0.000 0.876 86 E CB 0.584 30.338 29.700 0.090 0.000 1.035 86 E HN 0.298 nan 8.360 nan 0.000 0.419 87 K N 2.393 122.857 120.400 0.106 0.000 2.726 87 K HA 0.121 4.441 4.320 -0.000 0.000 0.209 87 K C 1.136 177.785 176.600 0.081 0.000 1.082 87 K CA -0.156 56.263 56.287 0.220 0.000 1.081 87 K CB 0.943 33.609 32.500 0.275 0.000 0.830 87 K HN 0.687 nan 8.250 nan 0.000 0.470 88 G N 0.075 108.845 108.800 -0.050 0.000 2.470 88 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 88 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 88 G C 1.099 175.839 174.900 -0.268 0.000 1.121 88 G CA 0.211 45.226 45.100 -0.142 0.000 0.766 88 G HN 0.177 nan 8.290 nan 0.000 0.553 89 F N -0.192 119.447 119.950 -0.518 0.000 2.293 89 F HA 0.093 4.620 4.527 -0.000 0.000 0.300 89 F C 1.874 177.236 175.800 -0.730 0.000 1.086 89 F CA 0.662 58.181 58.000 -0.801 0.000 1.375 89 F CB 0.066 38.254 39.000 -1.353 0.000 1.045 89 F HN 0.238 nan 8.300 nan 0.000 0.516 90 Y N -2.455 117.943 120.300 0.164 0.000 2.535 90 Y HA 0.316 4.866 4.550 -0.000 0.000 0.264 90 Y C 0.149 176.041 175.900 -0.014 0.000 1.087 90 Y CA -0.675 57.477 58.100 0.087 0.000 1.285 90 Y CB -0.052 38.448 38.460 0.067 0.000 1.200 90 Y HN -0.371 nan 8.280 nan 0.000 0.514 91 L N 1.663 122.904 121.223 0.031 0.000 2.322 91 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 91 L C -0.854 176.062 176.870 0.077 0.000 1.014 91 L CA -0.963 53.810 54.840 -0.110 0.000 0.815 91 L CB 1.114 43.061 42.059 -0.188 0.000 1.247 91 L HN -0.011 nan 8.230 nan 0.000 0.421 92 D N 1.511 122.060 120.400 0.247 0.000 2.185 92 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 92 D C 0.316 176.718 176.300 0.170 0.000 1.027 92 D CA -0.259 53.843 54.000 0.170 0.000 0.861 92 D CB 2.107 42.992 40.800 0.143 0.000 1.202 92 D HN 0.622 nan 8.370 nan 0.000 0.453 93 G N -0.539 108.290 108.800 0.048 0.000 2.441 93 G HA2 0.405 4.365 3.960 -0.000 0.000 0.243 93 G HA3 0.405 4.365 3.960 -0.000 0.000 0.243 93 G C 1.019 175.893 174.900 -0.045 0.000 1.281 93 G CA 0.217 45.299 45.100 -0.030 0.000 0.854 93 G HN 0.717 nan 8.290 nan 0.000 0.560 94 G N -0.400 108.345 108.800 -0.093 0.000 2.195 94 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 94 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 94 G C 0.222 175.047 174.900 -0.126 0.000 0.984 94 G CA 0.349 45.385 45.100 -0.107 0.000 0.633 94 G HN 1.300 nan 8.290 nan 0.000 0.525 95 V N 1.092 120.925 119.914 -0.136 0.000 2.435 95 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 95 V C 0.462 176.298 176.094 -0.431 0.000 1.030 95 V CA -0.695 61.422 62.300 -0.306 0.000 0.881 95 V CB 1.848 33.430 31.823 -0.402 0.000 0.983 95 V HN 0.402 nan 8.190 nan 0.000 0.445 96 E N 3.365 123.330 120.200 -0.393 0.000 2.259 96 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 96 E C -1.696 174.655 176.600 -0.414 0.000 1.037 96 E CA -0.272 55.963 56.400 -0.274 0.000 0.854 96 E CB 0.598 30.210 29.700 -0.145 0.000 1.051 96 E HN 0.603 nan 8.360 nan 0.000 0.409 97 Y N 2.651 122.977 120.300 0.043 0.000 2.485 97 Y HA 0.276 4.826 4.550 -0.000 0.000 0.345 97 Y C 0.066 175.959 175.900 -0.012 0.000 0.998 97 Y CA -0.937 57.124 58.100 -0.065 0.000 1.059 97 Y CB 1.635 39.917 38.460 -0.295 0.000 1.234 97 Y HN 0.381 nan 8.280 nan 0.000 0.461 98 K N 2.984 123.446 120.400 0.104 0.000 2.262 98 K HA 0.348 4.668 4.320 -0.000 0.000 0.282 98 K C -1.764 174.860 176.600 0.040 0.000 1.066 98 K CA -0.321 56.041 56.287 0.125 0.000 0.901 98 K CB 0.337 32.893 32.500 0.092 0.000 1.089 98 K HN 0.664 nan 8.250 nan 0.000 0.476 99 Y N 1.768 122.165 120.300 0.161 0.000 2.320 99 Y HA 0.247 4.797 4.550 -0.000 0.000 0.334 99 Y C 0.448 176.396 175.900 0.080 0.000 1.055 99 Y CA -0.287 57.895 58.100 0.136 0.000 1.143 99 Y CB 1.953 40.502 38.460 0.148 0.000 1.193 99 Y HN 0.466 nan 8.280 nan 0.000 0.477 100 S N 2.946 118.756 115.700 0.184 0.000 2.547 100 S HA 0.835 5.305 4.470 -0.000 0.000 0.281 100 S C -1.686 172.969 174.600 0.093 0.000 1.118 100 S CA -0.531 57.715 58.200 0.077 0.000 0.947 100 S CB 0.880 64.094 63.200 0.023 0.000 1.053 100 S HN 0.393 nan 8.310 nan 0.000 0.482 101 V N 4.499 124.424 119.914 0.019 0.000 2.760 101 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 101 V C -1.251 174.829 176.094 -0.024 0.000 1.077 101 V CA -0.756 61.606 62.300 0.102 0.000 0.910 101 V CB 1.729 33.616 31.823 0.108 0.000 1.008 101 V HN 0.871 nan 8.190 nan 0.000 0.424 102 F N 3.665 123.698 119.950 0.138 0.000 2.404 102 F HA 0.690 5.217 4.527 -0.000 0.000 0.345 102 F C 0.354 176.378 175.800 0.374 0.000 1.110 102 F CA -0.350 57.775 58.000 0.208 0.000 1.130 102 F CB 1.793 40.883 39.000 0.150 0.000 1.129 102 F HN 0.413 nan 8.300 nan 0.000 0.500 103 V N 0.878 120.974 119.914 0.304 0.000 3.001 103 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 103 V C -1.028 174.874 176.094 -0.319 0.000 1.099 103 V CA -1.049 61.234 62.300 -0.029 0.000 0.989 103 V CB 2.026 33.397 31.823 -0.752 0.000 1.040 103 V HN 0.770 nan 8.190 nan 0.000 0.434 104 K N 1.307 121.409 120.400 -0.498 0.000 2.546 104 K HA 0.653 4.973 4.320 -0.000 0.000 0.264 104 K C -1.569 174.958 176.600 -0.122 0.000 0.937 104 K CA -0.585 55.324 56.287 -0.630 0.000 0.833 104 K CB 2.220 33.830 32.500 -1.483 0.000 1.378 104 K HN 1.306 nan 8.250 nan 0.000 0.432 105 H N -0.339 118.687 119.070 -0.073 0.000 2.894 105 H HA 0.498 5.054 4.556 -0.000 0.000 0.368 105 H C -1.109 174.212 175.328 -0.012 0.000 1.181 105 H CA -0.860 55.236 56.048 0.079 0.000 1.146 105 H CB 1.631 31.540 29.762 0.245 0.000 1.839 105 H HN 0.612 nan 8.280 nan 0.000 0.557 106 N N 0.468 119.206 118.700 0.063 0.000 2.416 106 N HA 0.258 4.997 4.740 -0.000 0.000 0.267 106 N C 0.118 175.701 175.510 0.122 0.000 1.294 106 N CA -0.047 52.999 53.050 -0.006 0.000 0.891 106 N CB 1.425 39.902 38.487 -0.017 0.000 1.238 106 N HN 0.801 nan 8.380 nan 0.000 0.508 107 G N -0.708 108.320 108.800 0.380 0.000 2.508 107 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 107 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 107 G C -0.328 174.699 174.900 0.212 0.000 1.389 107 G CA -0.165 45.092 45.100 0.261 0.000 1.050 107 G HN 0.071 nan 8.290 nan 0.000 0.522 108 T N -1.069 113.571 114.554 0.142 0.000 2.829 108 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 108 T C 0.764 175.543 174.700 0.132 0.000 0.990 108 T CA 1.375 63.539 62.100 0.107 0.000 1.028 108 T CB 0.147 69.047 68.868 0.053 0.000 0.951 108 T HN 2.070 nan 8.240 nan 0.000 0.460 109 G N 3.563 112.436 108.800 0.121 0.000 2.598 109 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 109 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 109 G C -0.112 174.894 174.900 0.176 0.000 1.302 109 G CA -0.154 45.010 45.100 0.106 0.000 0.903 109 G HN 0.952 nan 8.290 nan 0.000 0.575 110 T N 2.211 116.830 114.554 0.107 0.000 2.856 110 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 110 T C -0.086 174.626 174.700 0.020 0.000 0.980 110 T CA -0.135 62.037 62.100 0.120 0.000 1.091 110 T CB 1.347 70.257 68.868 0.071 0.000 0.936 110 T HN 0.495 nan 8.240 nan 0.000 0.503 111 E N 2.010 122.208 120.200 -0.004 0.000 2.195 111 E HA 0.324 4.674 4.350 -0.000 0.000 0.271 111 E C -0.580 176.015 176.600 -0.010 0.000 0.923 111 E CA -0.610 55.685 56.400 -0.175 0.000 0.790 111 E CB 1.859 31.242 29.700 -0.528 0.000 1.155 111 E HN 0.432 nan 8.360 nan 0.000 0.402 112 T N 3.213 117.705 114.554 -0.103 0.000 2.738 112 T HA 0.341 4.691 4.350 -0.000 0.000 0.298 112 T C -0.156 174.463 174.700 -0.135 0.000 0.962 112 T CA -0.296 61.780 62.100 -0.040 0.000 0.972 112 T CB -0.329 68.503 68.868 -0.059 0.000 0.928 112 T HN 0.127 nan 8.240 nan 0.000 0.474 113 F N 2.664 122.526 119.950 -0.146 0.000 2.371 113 F HA 0.499 5.026 4.527 -0.000 0.000 0.329 113 F C 1.072 176.780 175.800 -0.153 0.000 1.107 113 F CA -0.652 57.229 58.000 -0.199 0.000 1.137 113 F CB 1.039 39.901 39.000 -0.230 0.000 1.214 113 F HN 0.212 nan 8.300 nan 0.000 0.536 114 K N 3.218 123.613 120.400 -0.009 0.000 2.427 114 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 114 K C -1.494 175.088 176.600 -0.030 0.000 0.931 114 K CA -0.730 55.538 56.287 -0.031 0.000 0.793 114 K CB 2.550 35.009 32.500 -0.067 0.000 1.211 114 K HN 0.452 nan 8.250 nan 0.000 0.426 115 L N 2.045 123.247 121.223 -0.035 0.000 2.282 115 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 115 L C -0.309 176.499 176.870 -0.104 0.000 1.033 115 L CA -0.539 54.273 54.840 -0.046 0.000 0.807 115 L CB 1.746 43.783 42.059 -0.037 0.000 1.209 115 L HN 0.600 nan 8.230 nan 0.000 0.423 116 S N 2.053 117.693 115.700 -0.101 0.000 2.513 116 S HA 0.656 5.125 4.470 -0.000 0.000 0.299 116 S C -0.482 173.997 174.600 -0.202 0.000 1.087 116 S CA -0.603 57.501 58.200 -0.160 0.000 1.012 116 S CB 2.526 65.661 63.200 -0.108 0.000 1.044 116 S HN 0.247 nan 8.310 nan 0.000 0.485 117 V N 2.915 122.644 119.914 -0.308 0.000 2.495 117 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 117 V C -0.024 175.996 176.094 -0.124 0.000 1.031 117 V CA -0.557 61.590 62.300 -0.256 0.000 0.871 117 V CB 1.595 33.147 31.823 -0.452 0.000 0.988 117 V HN 1.008 nan 8.190 nan 0.000 0.432 118 S N 4.502 120.184 115.700 -0.029 0.000 2.600 118 S HA 0.967 5.437 4.470 -0.000 0.000 0.300 118 S C -1.073 173.581 174.600 0.089 0.000 1.087 118 S CA -0.681 57.484 58.200 -0.058 0.000 0.965 118 S CB 2.275 65.404 63.200 -0.118 0.000 1.089 118 S HN 1.025 nan 8.310 nan 0.000 0.496 119 Y N -0.825 119.486 120.300 0.019 0.000 2.656 119 Y HA 0.767 5.316 4.550 -0.000 0.000 0.334 119 Y C -1.834 174.074 175.900 0.014 0.000 1.179 119 Y CA -1.629 56.490 58.100 0.032 0.000 1.050 119 Y CB 0.591 39.097 38.460 0.077 0.000 1.308 119 Y HN 0.745 nan 8.280 nan 0.000 0.456 120 L N 2.985 124.338 121.223 0.217 0.000 2.295 120 L HA 0.471 4.811 4.340 -0.000 0.000 0.285 120 L C -0.498 176.544 176.870 0.288 0.000 1.035 120 L CA -0.175 54.752 54.840 0.145 0.000 0.806 120 L CB 1.122 43.218 42.059 0.061 0.000 1.214 120 L HN 0.805 nan 8.230 nan 0.000 0.426 121 D N 2.216 122.774 120.400 0.263 0.000 2.317 121 D HA 0.045 4.684 4.640 -0.000 0.000 0.252 121 D C 0.789 177.150 176.300 0.101 0.000 1.174 121 D CA 0.380 54.512 54.000 0.220 0.000 0.866 121 D CB 1.497 42.427 40.800 0.217 0.000 1.127 121 D HN 0.767 nan 8.370 nan 0.000 0.467 122 S N 2.713 118.452 115.700 0.065 0.000 2.522 122 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 122 S C 1.165 175.779 174.600 0.022 0.000 0.986 122 S CA 0.380 58.599 58.200 0.032 0.000 0.929 122 S CB 0.188 63.395 63.200 0.011 0.000 0.769 122 S HN 0.555 nan 8.310 nan 0.000 0.529 123 E N 1.326 121.542 120.200 0.028 0.000 2.079 123 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 123 E C 2.141 178.755 176.600 0.023 0.000 0.961 123 E CA 1.358 57.770 56.400 0.020 0.000 0.823 123 E CB -0.249 29.460 29.700 0.015 0.000 0.789 123 E HN 0.782 nan 8.360 nan 0.000 0.459 124 T N -1.083 113.491 114.554 0.034 0.000 3.088 124 T HA -0.016 4.334 4.350 -0.000 0.000 0.259 124 T C 0.594 175.309 174.700 0.025 0.000 1.122 124 T CA 0.304 62.422 62.100 0.030 0.000 1.095 124 T CB 0.078 68.968 68.868 0.038 0.000 0.930 124 T HN 0.024 nan 8.240 nan 0.000 0.508 125 E N 0.511 120.728 120.200 0.029 0.000 2.791 125 E HA -0.126 4.224 4.350 -0.000 0.000 0.271 125 E C -0.692 175.915 176.600 0.013 0.000 1.044 125 E CA 0.769 57.181 56.400 0.020 0.000 0.814 125 E CB -1.469 28.238 29.700 0.011 0.000 1.400 125 E HN 0.709 nan 8.360 nan 0.000 0.423 126 E N 0.582 120.794 120.200 0.019 0.000 2.199 126 E HA 0.353 4.703 4.350 -0.000 0.000 0.269 126 E C 0.091 176.669 176.600 -0.036 0.000 0.899 126 E CA -0.402 55.994 56.400 -0.006 0.000 0.772 126 E CB 1.227 30.927 29.700 0.000 0.000 1.155 126 E HN 0.115 nan 8.360 nan 0.000 0.408 127 E N 1.600 121.749 120.200 -0.086 0.000 2.301 127 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 127 E C -0.352 176.082 176.600 -0.277 0.000 1.030 127 E CA -0.416 55.876 56.400 -0.180 0.000 0.852 127 E CB 1.078 30.692 29.700 -0.143 0.000 1.060 127 E HN 0.224 nan 8.360 nan 0.000 0.401 128 N N 2.017 120.384 118.700 -0.554 0.000 2.240 128 N HA 0.321 5.061 4.740 -0.000 0.000 0.302 128 N C -1.760 173.460 175.510 -0.483 0.000 1.106 128 N CA -0.695 52.033 53.050 -0.536 0.000 0.778 128 N CB 1.520 39.608 38.487 -0.665 0.000 1.431 128 N HN 0.308 nan 8.380 nan 0.000 0.479 129 K N 1.205 121.448 120.400 -0.262 0.000 2.501 129 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 129 K C -1.670 174.847 176.600 -0.138 0.000 0.934 129 K CA -0.478 55.695 56.287 -0.190 0.000 0.797 129 K CB 1.367 33.774 32.500 -0.155 0.000 1.270 129 K HN 0.595 nan 8.250 nan 0.000 0.431 130 E N 2.136 122.241 120.200 -0.158 0.000 2.321 130 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 130 E C -1.367 175.111 176.600 -0.202 0.000 0.902 130 E CA -0.934 55.373 56.400 -0.154 0.000 0.758 130 E CB 2.252 31.864 29.700 -0.147 0.000 1.213 130 E HN 0.312 nan 8.360 nan 0.000 0.426 131 V N 5.426 125.256 119.914 -0.140 0.000 2.485 131 V HA 0.012 4.132 4.120 -0.000 0.000 0.287 131 V C 1.201 177.201 176.094 -0.156 0.000 1.022 131 V CA 0.657 62.878 62.300 -0.133 0.000 1.067 131 V CB 0.120 31.894 31.823 -0.082 0.000 0.967 131 V HN 0.647 nan 8.190 nan 0.000 0.479 132 I N 2.244 122.695 120.570 -0.198 0.000 3.854 132 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 132 I C 0.762 176.842 176.117 -0.061 0.000 1.273 132 I CA 0.344 61.540 61.300 -0.173 0.000 1.298 132 I CB 0.401 38.211 38.000 -0.318 0.000 1.071 132 I HN 0.529 nan 8.210 nan 0.000 0.428 133 A N 0.381 123.166 122.820 -0.059 0.000 2.517 133 A HA 0.771 5.091 4.320 -0.000 0.000 0.297 133 A C -0.672 176.899 177.584 -0.021 0.000 1.050 133 A CA -0.327 51.697 52.037 -0.021 0.000 0.694 133 A CB 1.359 20.356 19.000 -0.005 0.000 1.277 133 A HN 0.096 nan 8.150 nan 0.000 0.400 134 T N 1.468 116.017 114.554 -0.009 0.000 2.848 134 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 134 T C -0.780 173.925 174.700 0.009 0.000 0.995 134 T CA -0.382 61.716 62.100 -0.003 0.000 0.970 134 T CB 1.401 70.263 68.868 -0.011 0.000 0.976 134 T HN 0.768 nan 8.240 nan 0.000 0.441 135 K N 2.483 122.902 120.400 0.032 0.000 2.535 135 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 135 K C -1.777 174.865 176.600 0.070 0.000 0.942 135 K CA -0.587 55.717 56.287 0.029 0.000 0.798 135 K CB 1.227 33.723 32.500 -0.006 0.000 1.267 135 K HN 0.298 nan 8.250 nan 0.000 0.434 136 D N 2.434 122.864 120.400 0.050 0.000 2.312 136 D HA 0.257 4.897 4.640 -0.000 0.000 0.252 136 D C -0.788 175.563 176.300 0.084 0.000 1.150 136 D CA -0.018 54.024 54.000 0.071 0.000 0.870 136 D CB 1.303 42.128 40.800 0.042 0.000 1.153 136 D HN 0.210 nan 8.370 nan 0.000 0.457 137 V N 3.389 123.398 119.914 0.158 0.000 2.444 137 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 137 V C 0.372 176.613 176.094 0.245 0.000 1.022 137 V CA -1.046 61.347 62.300 0.154 0.000 0.850 137 V CB 1.704 33.598 31.823 0.119 0.000 0.992 137 V HN 0.405 nan 8.190 nan 0.000 0.426 138 V N 2.753 122.739 119.914 0.120 0.000 2.881 138 V HA 0.811 4.931 4.120 -0.000 0.000 0.303 138 V C 0.815 176.862 176.094 -0.078 0.000 1.070 138 V CA -0.290 62.066 62.300 0.093 0.000 1.074 138 V CB 0.994 32.834 31.823 0.027 0.000 1.012 138 V HN 1.144 nan 8.190 nan 0.000 0.482 139 A N 3.264 125.981 122.820 -0.172 0.000 2.540 139 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 139 A C 1.540 178.914 177.584 -0.350 0.000 1.061 139 A CA 0.466 52.177 52.037 -0.544 0.000 0.758 139 A CB -0.746 18.129 19.000 -0.208 0.000 0.991 139 A HN 2.859 nan 8.150 nan 0.000 0.502 140 G N 1.383 109.933 108.800 -0.417 0.000 2.143 140 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.248 140 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.248 140 G C -0.169 174.595 174.900 -0.226 0.000 0.991 140 G CA 0.608 45.549 45.100 -0.266 0.000 0.689 140 G HN 0.935 nan 8.290 nan 0.000 0.522 141 E N -1.242 118.800 120.200 -0.263 0.000 2.263 141 E HA 0.384 4.734 4.350 -0.000 0.000 0.268 141 E C -0.551 175.951 176.600 -0.163 0.000 0.884 141 E CA -1.054 55.258 56.400 -0.145 0.000 0.766 141 E CB 1.127 30.795 29.700 -0.053 0.000 1.196 141 E HN 0.291 nan 8.360 nan 0.000 0.416 142 W N 2.409 123.721 121.300 0.020 0.000 2.397 142 W HA 0.099 4.759 4.660 -0.000 0.000 0.327 142 W C 0.052 176.646 176.519 0.125 0.000 1.421 142 W CA 0.345 57.742 57.345 0.087 0.000 1.288 142 W CB 0.720 30.245 29.460 0.107 0.000 1.312 142 W HN 0.223 nan 8.180 nan 0.000 0.559 143 T N 3.544 118.270 114.554 0.288 0.000 2.881 143 T HA 0.135 4.485 4.350 -0.000 0.000 0.290 143 T C -0.798 173.797 174.700 -0.175 0.000 1.000 143 T CA -0.931 61.199 62.100 0.051 0.000 0.978 143 T CB 1.579 70.397 68.868 -0.084 0.000 0.997 143 T HN 0.349 nan 8.240 nan 0.000 0.443 144 E N 2.988 122.919 120.200 -0.448 0.000 2.289 144 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 144 E C -0.946 175.419 176.600 -0.392 0.000 1.032 144 E CA -0.454 55.448 56.400 -0.831 0.000 0.854 144 E CB 0.757 29.855 29.700 -1.003 0.000 1.046 144 E HN 0.568 nan 8.360 nan 0.000 0.409 145 I N 3.824 124.202 120.570 -0.321 0.000 2.406 145 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 145 I C -1.165 174.889 176.117 -0.105 0.000 0.999 145 I CA -0.149 61.050 61.300 -0.168 0.000 1.124 145 I CB 1.162 39.084 38.000 -0.129 0.000 1.289 145 I HN 0.635 nan 8.210 nan 0.000 0.441 146 S N 5.577 121.248 115.700 -0.049 0.000 2.596 146 S HA 0.987 5.457 4.470 -0.000 0.000 0.270 146 S C -1.053 173.582 174.600 0.058 0.000 1.155 146 S CA -0.456 57.757 58.200 0.020 0.000 0.827 146 S CB 1.982 65.183 63.200 0.002 0.000 1.130 146 S HN 1.140 nan 8.310 nan 0.000 0.467 147 A N 0.947 123.845 122.820 0.130 0.000 2.597 147 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 147 A C -1.577 176.157 177.584 0.250 0.000 1.057 147 A CA -0.992 51.133 52.037 0.147 0.000 0.674 147 A CB 1.096 20.163 19.000 0.112 0.000 1.278 147 A HN 0.786 nan 8.150 nan 0.000 0.416 148 K N 0.111 120.643 120.400 0.221 0.000 2.174 148 K HA 0.559 4.879 4.320 -0.000 0.000 0.275 148 K C -1.598 175.223 176.600 0.369 0.000 1.015 148 K CA -0.132 56.316 56.287 0.268 0.000 0.933 148 K CB 1.299 33.890 32.500 0.153 0.000 1.025 148 K HN 0.614 nan 8.250 nan 0.000 0.463 149 Y N 1.522 122.003 120.300 0.302 0.000 2.441 149 Y HA 0.227 4.777 4.550 -0.000 0.000 0.334 149 Y C -1.484 174.577 175.900 0.268 0.000 1.061 149 Y CA -0.946 57.304 58.100 0.250 0.000 1.032 149 Y CB 1.482 40.059 38.460 0.195 0.000 1.266 149 Y HN 0.384 nan 8.280 nan 0.000 0.441 150 K N 5.299 125.370 120.400 -0.548 0.000 2.367 150 K HA 0.805 5.125 4.320 -0.000 0.000 0.263 150 K C -0.876 175.254 176.600 -0.783 0.000 1.000 150 K CA -0.482 55.525 56.287 -0.466 0.000 0.891 150 K CB 0.868 33.208 32.500 -0.267 0.000 1.117 150 K HN 0.819 nan 8.250 nan 0.000 0.443 151 A N 5.305 127.817 122.820 -0.514 0.000 2.332 151 A HA 0.418 4.738 4.320 -0.000 0.000 0.258 151 A C -2.345 175.027 177.584 -0.353 0.000 1.087 151 A CA -1.303 50.484 52.037 -0.417 0.000 0.802 151 A CB -0.165 18.705 19.000 -0.217 0.000 1.042 151 A HN 0.554 nan 8.150 nan 0.000 0.489 152 P HA 0.020 nan 4.420 nan 0.000 0.268 152 P C 0.399 177.572 177.300 -0.211 0.000 1.208 152 P CA 0.053 62.999 63.100 -0.257 0.000 0.777 152 P CB 0.459 32.020 31.700 -0.231 0.000 0.875 153 K N 0.355 120.678 120.400 -0.128 0.000 2.211 153 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 153 K C 1.083 177.636 176.600 -0.079 0.000 1.047 153 K CA 2.018 58.250 56.287 -0.091 0.000 0.935 153 K CB -1.144 31.317 32.500 -0.065 0.000 0.728 153 K HN 0.473 nan 8.250 nan 0.000 0.452 154 T N -1.816 112.690 114.554 -0.080 0.000 3.129 154 T HA 0.355 4.705 4.350 -0.000 0.000 0.251 154 T C 0.752 175.423 174.700 -0.048 0.000 1.117 154 T CA -0.216 61.857 62.100 -0.045 0.000 1.034 154 T CB 0.075 68.935 68.868 -0.013 0.000 0.968 154 T HN 0.328 nan 8.240 nan 0.000 0.526 155 A N 1.821 124.556 122.820 -0.141 0.000 2.477 155 A HA 0.604 4.923 4.320 -0.000 0.000 0.246 155 A C 0.471 178.043 177.584 -0.019 0.000 1.078 155 A CA -0.404 51.539 52.037 -0.157 0.000 0.770 155 A CB 0.034 18.706 19.000 -0.546 0.000 1.011 155 A HN 0.977 nan 8.150 nan 0.000 0.494 156 V N -0.152 119.803 119.914 0.068 0.000 3.167 156 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 156 V C 0.016 176.155 176.094 0.075 0.000 1.207 156 V CA -0.929 61.393 62.300 0.037 0.000 1.059 156 V CB 1.570 33.390 31.823 -0.004 0.000 1.079 156 V HN 0.977 nan 8.190 nan 0.000 0.446 157 N N -0.055 118.654 118.700 0.015 0.000 2.721 157 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 157 N C -0.087 175.474 175.510 0.085 0.000 1.072 157 N CA 1.159 54.222 53.050 0.022 0.000 0.710 157 N CB -1.450 37.047 38.487 0.017 0.000 0.993 157 N HN 0.837 nan 8.380 nan 0.000 0.547 158 I N 0.810 121.447 120.570 0.112 0.000 2.742 158 I HA -0.091 4.079 4.170 -0.000 0.000 0.287 158 I C 0.681 176.882 176.117 0.140 0.000 1.186 158 I CA 1.090 62.495 61.300 0.176 0.000 1.417 158 I CB 0.204 38.320 38.000 0.193 0.000 1.377 158 I HN -0.000 nan 8.210 nan 0.000 0.556 159 T N 7.466 122.098 114.554 0.130 0.000 2.881 159 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 159 T C -0.663 174.078 174.700 0.068 0.000 1.000 159 T CA -0.499 61.655 62.100 0.090 0.000 0.978 159 T CB 1.779 70.688 68.868 0.069 0.000 0.997 159 T HN 0.222 nan 8.240 nan 0.000 0.443 160 L N 3.802 125.062 121.223 0.062 0.000 2.309 160 L HA 0.809 5.149 4.340 -0.000 0.000 0.282 160 L C -0.123 176.833 176.870 0.142 0.000 1.036 160 L CA 0.085 54.980 54.840 0.092 0.000 0.806 160 L CB 1.269 43.479 42.059 0.253 0.000 1.220 160 L HN 0.794 nan 8.230 nan 0.000 0.429 161 S N 4.463 120.262 115.700 0.165 0.000 2.569 161 S HA 0.815 5.285 4.470 -0.000 0.000 0.280 161 S C -0.767 173.935 174.600 0.171 0.000 1.111 161 S CA -0.808 57.542 58.200 0.250 0.000 0.887 161 S CB 1.427 64.734 63.200 0.180 0.000 1.095 161 S HN 0.478 nan 8.310 nan 0.000 0.476 162 I N 2.076 122.745 120.570 0.165 0.000 2.466 162 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 162 I C -0.130 176.006 176.117 0.032 0.000 1.026 162 I CA -0.415 60.888 61.300 0.004 0.000 1.078 162 I CB 2.300 40.175 38.000 -0.208 0.000 1.249 162 I HN 1.004 nan 8.210 nan 0.000 0.429 163 T N 0.655 115.154 114.554 -0.091 0.000 2.804 163 T HA 0.777 5.126 4.350 -0.000 0.000 0.290 163 T C -0.297 174.166 174.700 -0.395 0.000 1.099 163 T CA -0.721 61.309 62.100 -0.117 0.000 1.011 163 T CB 2.113 70.957 68.868 -0.040 0.000 1.291 163 T HN 0.596 nan 8.240 nan 0.000 0.523 164 T N -2.221 112.093 114.554 -0.399 0.000 2.926 164 T HA 0.518 4.868 4.350 -0.000 0.000 0.289 164 T C -0.420 174.118 174.700 -0.271 0.000 1.054 164 T CA -0.612 61.172 62.100 -0.526 0.000 1.015 164 T CB 1.581 69.969 68.868 -0.800 0.000 1.167 164 T HN 0.561 nan 8.240 nan 0.000 0.526 165 D N 0.934 121.189 120.400 -0.242 0.000 2.856 165 D HA 0.312 4.952 4.640 -0.000 0.000 0.242 165 D C 0.271 176.489 176.300 -0.138 0.000 1.226 165 D CA 0.238 54.147 54.000 -0.152 0.000 0.855 165 D CB -0.618 40.109 40.800 -0.122 0.000 1.065 165 D HN 0.765 nan 8.370 nan 0.000 0.462 166 S N -2.728 112.885 115.700 -0.146 0.000 2.694 166 S HA 0.263 4.733 4.470 -0.000 0.000 0.273 166 S C 0.515 175.066 174.600 -0.081 0.000 1.180 166 S CA -0.206 57.927 58.200 -0.112 0.000 0.864 166 S CB 0.707 63.823 63.200 -0.139 0.000 1.198 166 S HN 0.015 nan 8.310 nan 0.000 0.499 167 T N -1.614 112.907 114.554 -0.055 0.000 3.134 167 T HA 0.361 4.711 4.350 -0.000 0.000 0.260 167 T C 0.546 175.242 174.700 -0.007 0.000 1.027 167 T CA 0.175 62.262 62.100 -0.022 0.000 0.913 167 T CB -0.081 68.777 68.868 -0.017 0.000 1.046 167 T HN 0.819 nan 8.240 nan 0.000 0.553 168 V N 3.012 122.911 119.914 -0.024 0.000 2.788 168 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 168 V C -0.025 176.119 176.094 0.083 0.000 1.069 168 V CA -0.074 62.230 62.300 0.007 0.000 1.173 168 V CB 0.165 31.948 31.823 -0.065 0.000 0.925 168 V HN 0.523 nan 8.190 nan 0.000 0.492 169 D N 5.984 126.424 120.400 0.067 0.000 2.399 169 D HA 0.311 4.951 4.640 -0.000 0.000 0.241 169 D C -0.341 176.075 176.300 0.194 0.000 1.133 169 D CA 0.667 54.687 54.000 0.034 0.000 0.890 169 D CB 0.862 41.671 40.800 0.015 0.000 1.201 169 D HN 0.486 nan 8.370 nan 0.000 0.432 170 F N -1.445 118.571 119.950 0.110 0.000 2.692 170 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 170 F C -1.129 174.756 175.800 0.142 0.000 1.123 170 F CA -1.273 56.840 58.000 0.187 0.000 0.961 170 F CB 0.943 40.168 39.000 0.376 0.000 1.383 170 F HN 0.087 nan 8.300 nan 0.000 0.483 171 I N 1.777 122.576 120.570 0.382 0.000 2.646 171 I HA 0.656 4.826 4.170 -0.000 0.000 0.299 171 I C -1.153 175.265 176.117 0.502 0.000 1.036 171 I CA -0.928 60.520 61.300 0.247 0.000 1.074 171 I CB 2.104 40.165 38.000 0.102 0.000 1.258 171 I HN 0.773 nan 8.210 nan 0.000 0.430 172 F N 1.780 121.878 119.950 0.246 0.000 2.629 172 F HA 0.892 5.419 4.527 -0.000 0.000 0.316 172 F C -1.319 174.608 175.800 0.212 0.000 1.081 172 F CA -0.617 57.560 58.000 0.295 0.000 0.954 172 F CB 1.910 41.004 39.000 0.158 0.000 1.337 172 F HN 0.353 nan 8.300 nan 0.000 0.474 173 D N -0.547 120.077 120.400 0.374 0.000 2.710 173 D HA 0.196 4.836 4.640 -0.000 0.000 0.276 173 D C -1.629 174.844 176.300 0.289 0.000 1.267 173 D CA -0.082 54.066 54.000 0.247 0.000 0.772 173 D CB 1.722 42.467 40.800 -0.093 0.000 1.299 173 D HN 0.738 nan 8.370 nan 0.000 0.421 174 D N 0.392 120.907 120.400 0.192 0.000 2.737 174 D HA -0.114 4.526 4.640 -0.000 0.000 0.238 174 D C -0.263 176.145 176.300 0.179 0.000 1.157 174 D CA 0.497 54.610 54.000 0.188 0.000 0.694 174 D CB -1.102 39.752 40.800 0.092 0.000 1.021 174 D HN 0.106 nan 8.370 nan 0.000 0.420 175 V N 1.011 121.053 119.914 0.213 0.000 2.446 175 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 175 V C 1.116 177.269 176.094 0.097 0.000 1.030 175 V CA 0.648 63.095 62.300 0.245 0.000 1.033 175 V CB 1.416 33.498 31.823 0.431 0.000 0.993 175 V HN 0.182 nan 8.190 nan 0.000 0.477 176 T N 7.076 121.649 114.554 0.032 0.000 2.824 176 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 176 T C -0.475 174.218 174.700 -0.011 0.000 0.993 176 T CA -0.230 61.816 62.100 -0.091 0.000 0.967 176 T CB 0.811 69.556 68.868 -0.204 0.000 0.960 176 T HN 0.434 nan 8.240 nan 0.000 0.441 177 I N 3.859 124.405 120.570 -0.041 0.000 2.468 177 I HA 0.432 4.602 4.170 -0.000 0.000 0.285 177 I C 0.195 176.305 176.117 -0.012 0.000 1.039 177 I CA -0.810 60.425 61.300 -0.108 0.000 1.074 177 I CB 2.145 39.997 38.000 -0.246 0.000 1.228 177 I HN 0.611 nan 8.210 nan 0.000 0.436 178 T N 2.571 117.155 114.554 0.049 0.000 2.916 178 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 178 T C -0.567 174.260 174.700 0.212 0.000 1.055 178 T CA -0.957 61.225 62.100 0.136 0.000 1.009 178 T CB 2.809 71.719 68.868 0.071 0.000 1.118 178 T HN 0.590 nan 8.240 nan 0.000 0.497 179 R N 0.265 120.896 120.500 0.219 0.000 2.854 179 R HA 0.586 4.925 4.340 -0.000 0.000 0.271 179 R C -0.625 175.717 176.300 0.070 0.000 0.994 179 R CA -0.930 55.227 56.100 0.094 0.000 0.945 179 R CB 2.075 32.459 30.300 0.140 0.000 1.194 179 R HN 0.748 nan 8.270 nan 0.000 0.476 191 A N 2.122 125.003 122.820 0.102 0.000 2.538 191 A HA 0.597 4.917 4.320 -0.000 0.000 0.306 191 A C -1.578 176.137 177.584 0.219 0.000 0.999 191 A CA -0.672 51.457 52.037 0.154 0.000 0.829 191 A CB 0.404 19.532 19.000 0.213 0.000 1.143 191 A HN 0.888 nan 8.150 nan 0.000 0.378 192 N N 0.494 119.281 118.700 0.144 0.000 2.459 192 N HA 0.623 5.363 4.740 -0.000 0.000 0.288 192 N C 0.297 175.771 175.510 -0.062 0.000 1.186 192 N CA 0.101 53.214 53.050 0.105 0.000 0.917 192 N CB 1.993 40.503 38.487 0.037 0.000 1.219 192 N HN 1.086 nan 8.380 nan 0.000 0.525 193 A N 0.771 123.554 122.820 -0.062 0.000 3.051 193 A HA 0.314 4.633 4.320 -0.000 0.000 0.257 193 A C 0.239 177.654 177.584 -0.281 0.000 1.785 193 A CA -0.285 51.540 52.037 -0.353 0.000 1.420 193 A CB -1.247 17.747 19.000 -0.010 0.000 1.063 193 A HN 0.388 nan 8.150 nan 0.000 0.630 194 V N -1.977 117.736 119.914 -0.336 0.000 2.823 194 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 194 V C 1.129 177.083 176.094 -0.233 0.000 1.072 194 V CA -0.875 61.320 62.300 -0.175 0.000 0.937 194 V CB 1.233 32.994 31.823 -0.105 0.000 1.013 194 V HN 0.399 nan 8.190 nan 0.000 0.430 195 L N 2.022 123.165 121.223 -0.132 0.000 1.997 195 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 195 L C 2.842 179.740 176.870 0.046 0.000 1.074 195 L CA 2.763 57.574 54.840 -0.048 0.000 0.763 195 L CB -0.602 41.421 42.059 -0.061 0.000 0.890 195 L HN 1.021 nan 8.230 nan 0.000 0.434 196 K N -0.548 119.849 120.400 -0.005 0.000 2.103 196 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 196 K C 1.471 178.080 176.600 0.015 0.000 1.048 196 K CA 2.004 58.322 56.287 0.052 0.000 0.930 196 K CB -0.369 32.150 32.500 0.032 0.000 0.716 196 K HN 0.219 nan 8.250 nan 0.000 0.444 197 D N 0.863 121.217 120.400 -0.076 0.000 2.123 197 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 197 D C 2.047 178.234 176.300 -0.188 0.000 0.976 197 D CA 1.269 55.213 54.000 -0.094 0.000 0.831 197 D CB -0.126 40.608 40.800 -0.109 0.000 0.974 197 D HN 0.262 nan 8.370 nan 0.000 0.469 198 M N -0.791 118.524 119.600 -0.474 0.000 2.159 198 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 198 M C 1.072 177.075 176.300 -0.494 0.000 1.063 198 M CA 1.283 56.088 55.300 -0.825 0.000 1.110 198 M CB -0.120 31.833 32.600 -1.079 0.000 1.374 198 M HN 0.051 nan 8.290 nan 0.000 0.411 199 Y N -0.820 119.399 120.300 -0.136 0.000 2.485 199 Y HA 0.340 4.890 4.550 -0.000 0.000 0.260 199 Y C 2.081 177.958 175.900 -0.039 0.000 1.173 199 Y CA 0.001 58.030 58.100 -0.118 0.000 1.252 199 Y CB -0.623 37.733 38.460 -0.174 0.000 1.123 199 Y HN 0.153 nan 8.280 nan 0.000 0.524 200 A N 0.571 123.446 122.820 0.092 0.000 1.986 200 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 200 A C 1.836 179.443 177.584 0.037 0.000 1.171 200 A CA 1.958 54.036 52.037 0.068 0.000 0.640 200 A CB -0.366 18.666 19.000 0.053 0.000 0.811 200 A HN 0.400 nan 8.150 nan 0.000 0.451 201 N N -2.213 116.498 118.700 0.018 0.000 2.322 201 N HA 0.146 4.886 4.740 -0.000 0.000 0.194 201 N C 0.280 175.541 175.510 -0.416 0.000 1.126 201 N CA 0.483 53.437 53.050 -0.161 0.000 0.845 201 N CB 0.141 38.505 38.487 -0.205 0.000 0.976 201 N HN 0.678 nan 8.380 nan 0.000 0.475 202 Y N -0.440 119.785 120.300 -0.124 0.000 2.817 202 Y HA 0.239 4.789 4.550 -0.000 0.000 0.257 202 Y C 0.044 175.879 175.900 -0.108 0.000 1.055 202 Y CA -0.194 57.763 58.100 -0.239 0.000 1.319 202 Y CB 0.533 38.631 38.460 -0.604 0.000 1.481 202 Y HN -0.122 nan 8.280 nan 0.000 0.471 203 F N -2.371 117.783 119.950 0.339 0.000 2.799 203 F HA 0.511 5.037 4.527 -0.000 0.000 0.316 203 F C -0.869 175.039 175.800 0.180 0.000 1.155 203 F CA -2.142 55.985 58.000 0.212 0.000 0.916 203 F CB 0.651 39.756 39.000 0.175 0.000 1.294 203 F HN -0.397 nan 8.300 nan 0.000 0.447 204 R N 0.778 121.504 120.500 0.375 0.000 2.694 204 R HA 0.595 4.935 4.340 -0.000 0.000 0.268 204 R C -1.200 175.324 176.300 0.372 0.000 1.061 204 R CA -0.550 55.702 56.100 0.252 0.000 1.133 204 R CB 1.075 31.403 30.300 0.047 0.000 1.020 204 R HN 0.525 nan 8.270 nan 0.000 0.475 205 V N 1.795 121.908 119.914 0.332 0.000 2.444 205 V HA 0.481 4.601 4.120 -0.000 0.000 0.294 205 V C 0.481 176.854 176.094 0.464 0.000 1.022 205 V CA -0.613 61.928 62.300 0.402 0.000 0.850 205 V CB 1.666 33.731 31.823 0.405 0.000 0.992 205 V HN 0.974 nan 8.190 nan 0.000 0.426 206 G N 2.318 111.340 108.800 0.371 0.000 2.600 206 G HA2 0.752 4.712 3.960 -0.000 0.000 0.303 206 G HA3 0.752 4.712 3.960 -0.000 0.000 0.303 206 G C -0.700 174.110 174.900 -0.150 0.000 1.253 206 G CA -0.310 44.907 45.100 0.194 0.000 0.974 206 G HN 0.717 nan 8.290 nan 0.000 0.483 207 S N -2.014 113.429 115.700 -0.429 0.000 2.998 207 S HA 0.776 5.245 4.470 -0.000 0.000 0.321 207 S C -1.505 172.872 174.600 -0.372 0.000 1.171 207 S CA -0.380 57.444 58.200 -0.628 0.000 0.882 207 S CB 1.498 63.883 63.200 -1.358 0.000 1.301 207 S HN 0.765 nan 8.310 nan 0.000 0.629 208 V N 1.659 121.329 119.914 -0.407 0.000 2.760 208 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 208 V C -1.026 174.875 176.094 -0.322 0.000 1.077 208 V CA -0.550 61.487 62.300 -0.438 0.000 0.910 208 V CB 1.592 32.958 31.823 -0.762 0.000 1.008 208 V HN 0.734 nan 8.190 nan 0.000 0.424 209 L N 4.132 125.207 121.223 -0.247 0.000 2.333 209 L HA 0.716 5.056 4.340 -0.000 0.000 0.269 209 L C -0.485 176.267 176.870 -0.197 0.000 1.010 209 L CA -0.467 54.266 54.840 -0.178 0.000 0.818 209 L CB 2.360 44.386 42.059 -0.054 0.000 1.306 209 L HN 0.945 nan 8.230 nan 0.000 0.430 210 N N -1.549 117.039 118.700 -0.185 0.000 2.902 210 N HA 0.284 5.024 4.740 -0.000 0.000 0.268 210 N C -0.055 175.363 175.510 -0.153 0.000 1.450 210 N CA -0.768 52.191 53.050 -0.151 0.000 0.819 210 N CB 1.019 39.420 38.487 -0.144 0.000 1.540 210 N HN 0.277 nan 8.380 nan 0.000 0.545 211 S N -1.298 114.337 115.700 -0.109 0.000 2.387 211 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 211 S C 1.585 176.096 174.600 -0.148 0.000 1.035 211 S CA 1.718 59.852 58.200 -0.110 0.000 1.014 211 S CB -0.966 62.202 63.200 -0.054 0.000 0.836 211 S HN 0.752 nan 8.310 nan 0.000 0.466 212 G N 1.386 110.106 108.800 -0.133 0.000 2.404 212 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.213 212 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.213 212 G C 1.606 176.385 174.900 -0.203 0.000 1.189 212 G CA 1.321 46.338 45.100 -0.138 0.000 0.796 212 G HN 0.620 nan 8.290 nan 0.000 0.532 213 T N -0.442 113.981 114.554 -0.218 0.000 2.962 213 T HA -0.046 4.304 4.350 -0.000 0.000 0.270 213 T C 2.230 176.671 174.700 -0.432 0.000 1.088 213 T CA 0.976 62.922 62.100 -0.257 0.000 1.127 213 T CB -0.296 68.450 68.868 -0.204 0.000 0.883 213 T HN -0.022 nan 8.240 nan 0.000 0.493 214 V N 3.044 122.600 119.914 -0.597 0.000 2.363 214 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 214 V C 2.521 177.916 176.094 -1.164 0.000 1.074 214 V CA 2.099 63.646 62.300 -1.255 0.000 1.069 214 V CB -0.684 30.539 31.823 -1.000 0.000 0.659 214 V HN 0.663 nan 8.190 nan 0.000 0.455 215 N N -0.080 118.263 118.700 -0.596 0.000 2.463 215 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 215 N C 0.856 176.205 175.510 -0.268 0.000 1.078 215 N CA 0.130 52.950 53.050 -0.382 0.000 0.902 215 N CB -0.154 38.194 38.487 -0.233 0.000 0.970 215 N HN 0.404 nan 8.380 nan 0.000 0.451 216 N N 1.314 119.853 118.700 -0.268 0.000 2.415 216 N HA 0.091 4.831 4.740 -0.000 0.000 0.246 216 N C 0.523 175.957 175.510 -0.127 0.000 1.078 216 N CA 0.107 53.059 53.050 -0.163 0.000 0.942 216 N CB 0.780 39.181 38.487 -0.143 0.000 1.140 216 N HN -0.134 nan 8.380 nan 0.000 0.501 217 S N 1.698 117.349 115.700 -0.082 0.000 2.387 217 S HA -0.155 4.314 4.470 -0.000 0.000 0.230 217 S C 1.803 176.385 174.600 -0.031 0.000 1.035 217 S CA 1.224 59.403 58.200 -0.036 0.000 1.014 217 S CB -0.047 63.143 63.200 -0.018 0.000 0.836 217 S HN 0.639 nan 8.310 nan 0.000 0.466 218 S N 0.596 116.265 115.700 -0.051 0.000 2.387 218 S HA 0.130 4.599 4.470 -0.000 0.000 0.226 218 S C 1.726 176.280 174.600 -0.078 0.000 1.026 218 S CA 0.516 58.681 58.200 -0.059 0.000 0.972 218 S CB -0.242 62.921 63.200 -0.061 0.000 0.814 218 S HN 0.426 nan 8.310 nan 0.000 0.477 219 I N 1.212 121.732 120.570 -0.083 0.000 2.252 219 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 219 I C 2.514 178.611 176.117 -0.034 0.000 1.102 219 I CA 1.091 62.340 61.300 -0.085 0.000 1.385 219 I CB -0.243 37.693 38.000 -0.107 0.000 1.064 219 I HN 0.266 nan 8.210 nan 0.000 0.414 220 K N 1.420 121.811 120.400 -0.015 0.000 2.032 220 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 220 K C 2.187 178.845 176.600 0.096 0.000 1.048 220 K CA 1.702 58.018 56.287 0.049 0.000 0.927 220 K CB -0.144 32.399 32.500 0.072 0.000 0.712 220 K HN 0.288 nan 8.250 nan 0.000 0.441 221 A N 1.371 124.218 122.820 0.045 0.000 1.933 221 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 221 A C 2.046 179.630 177.584 0.000 0.000 1.175 221 A CA 1.408 53.465 52.037 0.032 0.000 0.628 221 A CB -0.582 18.417 19.000 -0.002 0.000 0.814 221 A HN 0.419 nan 8.150 nan 0.000 0.444 222 L N 0.021 121.214 121.223 -0.050 0.000 1.994 222 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 222 L C 2.146 179.032 176.870 0.025 0.000 1.071 222 L CA 1.783 56.544 54.840 -0.132 0.000 0.745 222 L CB -0.458 41.450 42.059 -0.253 0.000 0.892 222 L HN 0.336 nan 8.230 nan 0.000 0.431 223 I N -0.355 120.317 120.570 0.170 0.000 2.163 223 I HA -0.315 3.854 4.170 -0.000 0.000 0.243 223 I C 2.650 178.922 176.117 0.257 0.000 1.085 223 I CA 1.571 63.079 61.300 0.347 0.000 1.347 223 I CB -1.386 36.821 38.000 0.346 0.000 1.044 223 I HN 0.327 nan 8.210 nan 0.000 0.408 224 L N -0.078 121.272 121.223 0.210 0.000 2.083 224 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 224 L C 2.825 179.723 176.870 0.047 0.000 1.083 224 L CA 1.246 56.162 54.840 0.126 0.000 0.752 224 L CB -0.515 41.624 42.059 0.133 0.000 0.899 224 L HN 0.239 nan 8.230 nan 0.000 0.433 225 R N -0.385 120.124 120.500 0.014 0.000 2.075 225 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 225 R C 1.996 178.244 176.300 -0.086 0.000 1.114 225 R CA 1.100 57.178 56.100 -0.038 0.000 0.972 225 R CB 0.249 30.512 30.300 -0.062 0.000 0.869 225 R HN 0.263 nan 8.270 nan 0.000 0.437 226 E N -0.990 119.107 120.200 -0.172 0.000 2.330 226 E HA 0.079 4.429 4.350 -0.000 0.000 0.200 226 E C -0.371 175.970 176.600 -0.432 0.000 0.922 226 E CA 0.349 56.510 56.400 -0.399 0.000 0.935 226 E CB 0.470 29.702 29.700 -0.779 0.000 0.917 226 E HN 0.076 nan 8.360 nan 0.000 0.491 227 F N 2.282 122.279 119.950 0.078 0.000 2.482 227 F HA 0.230 4.757 4.527 -0.000 0.000 0.331 227 F C 1.001 176.832 175.800 0.050 0.000 1.115 227 F CA -1.051 57.001 58.000 0.086 0.000 0.955 227 F CB 1.042 40.097 39.000 0.092 0.000 1.136 227 F HN -0.147 nan 8.300 nan 0.000 0.452 228 N N -0.228 118.606 118.700 0.223 0.000 2.204 228 N HA 0.127 4.867 4.740 -0.000 0.000 0.219 228 N C -0.480 175.052 175.510 0.037 0.000 1.151 228 N CA -0.080 53.023 53.050 0.088 0.000 0.867 228 N CB 0.956 39.463 38.487 0.033 0.000 1.043 228 N HN 0.326 nan 8.380 nan 0.000 0.516 229 S N 0.113 115.883 115.700 0.118 0.000 2.541 229 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 229 S C -1.765 172.897 174.600 0.104 0.000 1.112 229 S CA -0.717 57.540 58.200 0.095 0.000 0.925 229 S CB 0.890 64.179 63.200 0.149 0.000 1.067 229 S HN 0.064 nan 8.310 nan 0.000 0.479 230 I N 3.179 123.805 120.570 0.092 0.000 2.619 230 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 230 I C -0.364 175.755 176.117 0.004 0.000 1.100 230 I CA -0.305 61.010 61.300 0.024 0.000 1.043 230 I CB 2.158 40.191 38.000 0.055 0.000 1.239 230 I HN 0.649 nan 8.210 nan 0.000 0.420 231 T N 4.090 118.596 114.554 -0.080 0.000 2.823 231 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 231 T C -0.188 174.404 174.700 -0.180 0.000 0.998 231 T CA -0.300 61.735 62.100 -0.108 0.000 0.994 231 T CB 1.244 70.065 68.868 -0.079 0.000 0.960 231 T HN 0.549 nan 8.240 nan 0.000 0.448 232 C N 2.772 122.003 119.300 -0.115 0.000 2.629 232 C HA 0.129 4.589 4.460 -0.000 0.000 0.410 232 C C 2.219 177.118 174.990 -0.152 0.000 1.339 232 C CA -0.372 58.577 59.018 -0.114 0.000 1.810 232 C CB -0.597 27.120 27.740 -0.039 0.000 2.549 232 C HN 1.070 nan 8.230 nan 0.000 0.589 233 E N 1.833 121.875 120.200 -0.263 0.000 2.110 233 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 233 E C 1.297 177.910 176.600 0.021 0.000 0.988 233 E CA 1.358 57.564 56.400 -0.323 0.000 0.804 233 E CB 0.200 29.662 29.700 -0.396 0.000 0.745 233 E HN 0.725 nan 8.360 nan 0.000 0.458 234 N N -1.125 117.598 118.700 0.038 0.000 2.104 234 N HA -0.006 4.734 4.740 -0.000 0.000 0.227 234 N C 0.595 176.163 175.510 0.097 0.000 1.321 234 N CA 0.162 53.280 53.050 0.113 0.000 0.877 234 N CB 0.508 39.053 38.487 0.096 0.000 1.117 234 N HN -0.024 nan 8.380 nan 0.000 0.486 235 E N 0.488 120.721 120.200 0.055 0.000 2.482 235 E HA 0.175 4.524 4.350 -0.000 0.000 0.196 235 E C 1.074 177.713 176.600 0.066 0.000 1.047 235 E CA 0.660 57.092 56.400 0.053 0.000 0.869 235 E CB 0.067 29.782 29.700 0.026 0.000 0.836 235 E HN 0.311 nan 8.360 nan 0.000 0.520 236 M N -0.250 119.393 119.600 0.073 0.000 2.347 236 M HA 0.167 4.646 4.480 -0.000 0.000 0.302 236 M C -0.111 176.257 176.300 0.114 0.000 1.051 236 M CA -0.089 55.259 55.300 0.080 0.000 0.988 236 M CB 0.679 33.295 32.600 0.028 0.000 1.475 236 M HN -0.191 nan 8.290 nan 0.000 0.530 237 K N 0.848 121.317 120.400 0.116 0.000 2.180 237 K HA 0.115 4.435 4.320 -0.000 0.000 0.251 237 K C -1.769 174.902 176.600 0.117 0.000 1.014 237 K CA -1.393 54.969 56.287 0.126 0.000 0.913 237 K CB 0.303 32.913 32.500 0.183 0.000 1.008 237 K HN -0.226 nan 8.250 nan 0.000 0.490 238 P HA -0.217 nan 4.420 nan 0.000 0.216 238 P C 0.501 177.716 177.300 -0.142 0.000 1.150 238 P CA 1.444 64.451 63.100 -0.156 0.000 0.837 238 P CB 0.067 31.561 31.700 -0.345 0.000 0.786 239 D N -0.452 119.919 120.400 -0.048 0.000 2.310 239 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 239 D C 1.528 177.865 176.300 0.061 0.000 0.965 239 D CA 1.158 55.153 54.000 -0.008 0.000 0.879 239 D CB -0.969 39.847 40.800 0.026 0.000 0.921 239 D HN 0.137 nan 8.370 nan 0.000 0.510 240 A N -0.092 122.774 122.820 0.076 0.000 2.195 240 A HA 0.154 4.474 4.320 -0.000 0.000 0.210 240 A C 2.016 179.665 177.584 0.109 0.000 1.165 240 A CA 1.243 53.337 52.037 0.095 0.000 0.806 240 A CB -0.220 18.837 19.000 0.095 0.000 0.847 240 A HN 0.400 nan 8.150 nan 0.000 0.482 241 T N -3.242 111.381 114.554 0.115 0.000 2.987 241 T HA 0.378 4.728 4.350 -0.000 0.000 0.248 241 T C 0.541 175.347 174.700 0.177 0.000 0.997 241 T CA -0.289 61.906 62.100 0.158 0.000 1.013 241 T CB -0.438 68.560 68.868 0.217 0.000 1.077 241 T HN 0.110 nan 8.240 nan 0.000 0.483 242 L N 2.773 124.060 121.223 0.107 0.000 2.453 242 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 242 L C -0.626 176.406 176.870 0.271 0.000 1.182 242 L CA -0.466 54.450 54.840 0.125 0.000 0.858 242 L CB 0.976 42.935 42.059 -0.166 0.000 1.120 242 L HN 0.082 nan 8.230 nan 0.000 0.474 243 V N 4.194 124.272 119.914 0.274 0.000 2.350 243 V HA 0.100 4.220 4.120 -0.000 0.000 0.285 243 V C 0.712 176.835 176.094 0.049 0.000 1.014 243 V CA -0.359 62.040 62.300 0.165 0.000 0.831 243 V CB 1.298 33.181 31.823 0.099 0.000 1.000 243 V HN 0.865 nan 8.190 nan 0.000 0.433 244 Q N 2.911 122.594 119.800 -0.195 0.000 2.020 244 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 244 Q C 1.414 177.103 176.000 -0.518 0.000 0.982 244 Q CA 1.472 56.771 55.803 -0.840 0.000 0.838 244 Q CB 0.076 28.128 28.738 -1.143 0.000 0.899 244 Q HN 0.718 nan 8.270 nan 0.000 0.423 245 S N -0.914 114.598 115.700 -0.314 0.000 2.515 245 S HA 0.262 4.732 4.470 -0.000 0.000 0.285 245 S C 0.735 175.214 174.600 -0.202 0.000 1.265 245 S CA 0.726 58.786 58.200 -0.233 0.000 1.079 245 S CB 0.096 63.210 63.200 -0.143 0.000 0.877 245 S HN 0.711 nan 8.310 nan 0.000 0.493 246 G N 3.702 112.363 108.800 -0.230 0.000 2.205 246 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.261 246 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.261 246 G C 0.334 175.086 174.900 -0.247 0.000 0.980 246 G CA 0.304 45.286 45.100 -0.197 0.000 0.632 246 G HN 0.898 nan 8.290 nan 0.000 0.533 247 S N 1.073 116.560 115.700 -0.356 0.000 2.562 247 S HA 0.559 5.029 4.470 -0.000 0.000 0.281 247 S C 0.739 174.930 174.600 -0.681 0.000 1.333 247 S CA 0.810 58.774 58.200 -0.393 0.000 1.052 247 S CB 1.093 64.114 63.200 -0.298 0.000 0.884 247 S HN 1.286 nan 8.310 nan 0.000 0.506 248 T N 0.359 114.721 114.554 -0.321 0.000 2.887 248 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 248 T C 0.811 175.657 174.700 0.244 0.000 1.087 248 T CA -1.011 61.014 62.100 -0.124 0.000 1.009 248 T CB 0.790 69.642 68.868 -0.026 0.000 1.203 248 T HN 0.319 nan 8.240 nan 0.000 0.518 249 N N 1.014 119.936 118.700 0.371 0.000 2.149 249 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 249 N C 1.793 177.418 175.510 0.192 0.000 1.019 249 N CA 2.057 55.293 53.050 0.310 0.000 0.857 249 N CB -0.522 38.078 38.487 0.188 0.000 0.997 249 N HN 0.920 nan 8.380 nan 0.000 0.426 250 T N -3.780 110.854 114.554 0.135 0.000 3.054 250 T HA 0.199 4.549 4.350 -0.000 0.000 0.255 250 T C 0.245 174.988 174.700 0.073 0.000 1.035 250 T CA -0.393 61.761 62.100 0.090 0.000 0.941 250 T CB 0.050 68.957 68.868 0.066 0.000 1.026 250 T HN -0.081 nan 8.240 nan 0.000 0.533 251 N N 1.308 120.058 118.700 0.084 0.000 2.675 251 N HA 0.270 5.010 4.740 -0.000 0.000 0.254 251 N C -1.401 174.161 175.510 0.087 0.000 1.224 251 N CA -0.651 52.434 53.050 0.060 0.000 0.777 251 N CB 0.431 38.929 38.487 0.019 0.000 1.256 251 N HN 0.138 nan 8.380 nan 0.000 0.531 252 I N 2.738 123.405 120.570 0.161 0.000 2.379 252 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 252 I C 0.935 177.159 176.117 0.179 0.000 1.063 252 I CA -0.228 61.218 61.300 0.243 0.000 1.351 252 I CB 0.312 38.560 38.000 0.413 0.000 1.410 252 I HN 0.235 nan 8.210 nan 0.000 0.505 253 R N 4.988 125.570 120.500 0.138 0.000 2.438 253 R HA 0.446 4.786 4.340 -0.000 0.000 0.287 253 R C -0.258 176.138 176.300 0.160 0.000 1.077 253 R CA -0.311 55.855 56.100 0.111 0.000 1.034 253 R CB 1.203 31.540 30.300 0.062 0.000 0.993 253 R HN 0.559 nan 8.270 nan 0.000 0.459 254 V N -1.380 118.614 119.914 0.133 0.000 3.001 254 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 254 V C -0.595 175.566 176.094 0.113 0.000 1.099 254 V CA -0.742 61.643 62.300 0.142 0.000 0.989 254 V CB 2.192 34.074 31.823 0.098 0.000 1.040 254 V HN 0.682 nan 8.190 nan 0.000 0.434 255 S N 1.508 117.278 115.700 0.117 0.000 2.548 255 S HA 0.620 5.090 4.470 -0.000 0.000 0.276 255 S C -0.099 174.562 174.600 0.102 0.000 1.129 255 S CA -0.741 57.524 58.200 0.109 0.000 0.931 255 S CB 1.627 64.903 63.200 0.126 0.000 1.068 255 S HN 0.840 nan 8.310 nan 0.000 0.480 256 L N 4.074 125.353 121.223 0.093 0.000 2.629 256 L HA 0.212 4.552 4.340 -0.000 0.000 0.230 256 L C 1.280 178.217 176.870 0.113 0.000 1.151 256 L CA -0.152 54.747 54.840 0.099 0.000 0.924 256 L CB -0.452 41.678 42.059 0.119 0.000 1.137 256 L HN 0.559 nan 8.230 nan 0.000 0.457 257 N N 0.760 119.533 118.700 0.123 0.000 2.166 257 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 257 N C 1.870 177.463 175.510 0.138 0.000 1.019 257 N CA 1.052 54.183 53.050 0.135 0.000 0.856 257 N CB -0.062 38.543 38.487 0.197 0.000 0.993 257 N HN 0.237 nan 8.380 nan 0.000 0.426 258 R N 0.393 120.966 120.500 0.123 0.000 2.092 258 R HA 0.095 4.435 4.340 -0.000 0.000 0.231 258 R C 1.579 177.920 176.300 0.069 0.000 1.119 258 R CA 1.035 57.194 56.100 0.099 0.000 0.970 258 R CB -0.391 29.962 30.300 0.088 0.000 0.864 258 R HN 0.219 nan 8.270 nan 0.000 0.440 259 A N 0.510 123.365 122.820 0.059 0.000 2.238 259 A HA 0.295 4.615 4.320 -0.000 0.000 0.210 259 A C 2.157 179.741 177.584 0.001 0.000 1.179 259 A CA 0.725 52.777 52.037 0.025 0.000 0.827 259 A CB -0.037 18.971 19.000 0.013 0.000 0.856 259 A HN 0.253 nan 8.150 nan 0.000 0.488 260 A N 0.982 123.824 122.820 0.037 0.000 1.892 260 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 260 A C 2.517 180.113 177.584 0.021 0.000 1.188 260 A CA 2.478 54.538 52.037 0.038 0.000 0.631 260 A CB -0.991 18.099 19.000 0.151 0.000 0.822 260 A HN 1.002 nan 8.150 nan 0.000 0.447 261 S N -0.225 115.530 115.700 0.091 0.000 2.402 261 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 261 S C 1.847 176.604 174.600 0.261 0.000 1.021 261 S CA 1.304 59.616 58.200 0.188 0.000 0.974 261 S CB -0.698 62.606 63.200 0.173 0.000 0.800 261 S HN 0.484 nan 8.310 nan 0.000 0.484 262 I N 1.618 122.294 120.570 0.177 0.000 2.163 262 I HA -0.113 4.057 4.170 -0.000 0.000 0.240 262 I C 2.449 178.617 176.117 0.085 0.000 1.081 262 I CA 1.109 62.536 61.300 0.212 0.000 1.353 262 I CB -0.462 37.600 38.000 0.104 0.000 1.054 262 I HN 0.249 nan 8.210 nan 0.000 0.407 263 L N 0.524 121.676 121.223 -0.117 0.000 2.042 263 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 263 L C 2.375 179.025 176.870 -0.367 0.000 1.076 263 L CA 1.630 56.276 54.840 -0.323 0.000 0.749 263 L CB -0.924 40.747 42.059 -0.646 0.000 0.893 263 L HN 0.363 nan 8.230 nan 0.000 0.432 264 N N 0.562 119.067 118.700 -0.325 0.000 2.084 264 N HA -0.268 4.472 4.740 -0.000 0.000 0.190 264 N C 1.802 177.368 175.510 0.093 0.000 1.030 264 N CA 1.439 54.493 53.050 0.007 0.000 0.849 264 N CB -0.306 38.322 38.487 0.236 0.000 1.012 264 N HN 0.253 nan 8.380 nan 0.000 0.423 265 F N 0.669 120.585 119.950 -0.057 0.000 2.126 265 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 265 F C 2.220 177.930 175.800 -0.149 0.000 1.096 265 F CA 1.320 59.199 58.000 -0.202 0.000 1.255 265 F CB -0.743 37.855 39.000 -0.670 0.000 0.997 265 F HN 0.146 nan 8.300 nan 0.000 0.479 266 C N 0.621 119.806 119.300 -0.193 0.000 2.453 266 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 266 C C 3.194 178.066 174.990 -0.195 0.000 1.262 266 C CA 1.101 59.972 59.018 -0.245 0.000 1.718 266 C CB -1.763 25.950 27.740 -0.045 0.000 2.031 266 C HN 0.660 nan 8.230 nan 0.000 0.480 267 A N -0.006 122.761 122.820 -0.088 0.000 1.908 267 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 267 A C 2.076 179.630 177.584 -0.051 0.000 1.181 267 A CA 1.752 53.782 52.037 -0.011 0.000 0.627 267 A CB -0.676 18.395 19.000 0.118 0.000 0.818 267 A HN 0.771 nan 8.150 nan 0.000 0.445 268 Q N -0.855 118.890 119.800 -0.091 0.000 2.297 268 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 268 Q C 0.559 176.452 176.000 -0.177 0.000 0.962 268 Q CA 0.918 56.658 55.803 -0.105 0.000 0.879 268 Q CB -0.004 28.687 28.738 -0.078 0.000 0.947 268 Q HN 0.628 nan 8.270 nan 0.000 0.462 269 N N 0.705 119.224 118.700 -0.301 0.000 2.234 269 N HA 0.048 4.788 4.740 -0.000 0.000 0.227 269 N C -0.801 174.577 175.510 -0.220 0.000 1.151 269 N CA 0.002 52.859 53.050 -0.321 0.000 0.865 269 N CB 0.649 38.770 38.487 -0.609 0.000 1.066 269 N HN 0.127 nan 8.380 nan 0.000 0.515 270 N N 1.144 119.751 118.700 -0.156 0.000 2.667 270 N HA -0.194 4.546 4.740 -0.000 0.000 0.263 270 N C -0.803 174.645 175.510 -0.103 0.000 1.038 270 N CA 0.837 53.828 53.050 -0.098 0.000 0.749 270 N CB -1.185 37.261 38.487 -0.068 0.000 0.892 270 N HN 0.441 nan 8.380 nan 0.000 0.546 271 I N 0.245 120.742 120.570 -0.121 0.000 2.406 271 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 271 I C 0.757 176.845 176.117 -0.049 0.000 0.999 271 I CA -0.730 60.519 61.300 -0.084 0.000 1.124 271 I CB 1.737 39.677 38.000 -0.099 0.000 1.289 271 I HN 0.232 nan 8.210 nan 0.000 0.441 272 A N 6.231 129.012 122.820 -0.064 0.000 2.351 272 A HA 0.674 4.993 4.320 -0.000 0.000 0.257 272 A C -0.393 177.272 177.584 0.134 0.000 1.087 272 A CA -0.266 51.755 52.037 -0.027 0.000 0.798 272 A CB 0.735 19.543 19.000 -0.320 0.000 1.033 272 A HN 0.471 nan 8.150 nan 0.000 0.488 273 V N 2.422 122.496 119.914 0.268 0.000 2.540 273 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 273 V C -0.031 176.164 176.094 0.169 0.000 1.035 273 V CA -0.666 61.752 62.300 0.196 0.000 0.873 273 V CB 1.744 33.606 31.823 0.065 0.000 0.992 273 V HN 0.939 nan 8.190 nan 0.000 0.428 274 R N 3.017 123.524 120.500 0.011 0.000 2.221 274 R HA 0.499 4.839 4.340 -0.000 0.000 0.327 274 R C 0.501 176.610 176.300 -0.319 0.000 1.033 274 R CA -0.388 55.558 56.100 -0.257 0.000 0.887 274 R CB 1.277 31.409 30.300 -0.280 0.000 1.057 274 R HN 0.877 nan 8.270 nan 0.000 0.455 275 G N 1.613 110.038 108.800 -0.626 0.000 2.365 275 G HA2 0.066 4.026 3.960 -0.000 0.000 0.249 275 G HA3 0.066 4.026 3.960 -0.000 0.000 0.249 275 G C -0.760 173.613 174.900 -0.879 0.000 1.288 275 G CA 0.103 44.419 45.100 -1.308 0.000 0.887 275 G HN 0.693 nan 8.290 nan 0.000 0.524 276 H N -0.131 118.616 119.070 -0.538 0.000 3.240 276 H HA 0.555 5.111 4.556 -0.000 0.000 0.326 276 H C -0.731 174.571 175.328 -0.044 0.000 1.015 276 H CA -0.150 55.775 56.048 -0.206 0.000 1.504 276 H CB 1.790 31.475 29.762 -0.129 0.000 1.754 276 H HN 0.693 nan 8.280 nan 0.000 0.505 277 T N 4.357 118.803 114.554 -0.179 0.000 2.885 277 T HA 0.231 4.581 4.350 -0.000 0.000 0.322 277 T C 0.464 175.237 174.700 0.122 0.000 1.387 277 T CA -0.658 61.356 62.100 -0.142 0.000 1.041 277 T CB 1.098 69.569 68.868 -0.662 0.000 1.287 277 T HN 0.532 nan 8.240 nan 0.000 0.491 278 L N 2.340 123.662 121.223 0.166 0.000 2.179 278 L HA 0.356 4.696 4.340 -0.000 0.000 0.208 278 L C 0.188 177.193 176.870 0.224 0.000 1.096 278 L CA 0.525 55.482 54.840 0.195 0.000 0.779 278 L CB 0.277 42.319 42.059 -0.029 0.000 0.922 278 L HN 0.354 nan 8.230 nan 0.000 0.443 279 V N -1.088 118.887 119.914 0.101 0.000 2.612 279 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 279 V C -1.598 174.618 176.094 0.203 0.000 1.059 279 V CA -0.612 61.712 62.300 0.040 0.000 0.886 279 V CB 2.352 34.011 31.823 -0.275 0.000 1.007 279 V HN 0.166 nan 8.190 nan 0.000 0.426 280 W N 5.037 126.424 121.300 0.144 0.000 3.296 280 W HA 0.475 5.135 4.660 -0.000 0.000 0.314 280 W C 1.004 177.700 176.519 0.295 0.000 1.238 280 W CA -0.990 56.424 57.345 0.114 0.000 1.193 280 W CB 1.374 30.802 29.460 -0.054 0.000 1.383 280 W HN 0.810 nan 8.180 nan 0.000 0.545 281 H N 0.912 120.100 119.070 0.197 0.000 2.521 281 H HA 0.095 4.650 4.556 -0.000 0.000 0.286 281 H C 0.302 175.362 175.328 -0.446 0.000 1.034 281 H CA 1.076 57.102 56.048 -0.035 0.000 1.278 281 H CB 0.040 29.777 29.762 -0.042 0.000 1.386 281 H HN 0.094 nan 8.280 nan 0.000 0.567 282 S N -0.050 114.744 115.700 -1.510 0.000 2.718 282 S HA 0.170 4.639 4.470 -0.000 0.000 0.300 282 S C -0.153 173.928 174.600 -0.865 0.000 1.117 282 S CA -0.557 56.780 58.200 -1.439 0.000 1.002 282 S CB 0.982 62.862 63.200 -2.200 0.000 1.092 282 S HN 0.529 nan 8.310 nan 0.000 0.542 283 Q N 0.484 119.985 119.800 -0.500 0.000 2.416 283 Q HA -0.157 4.183 4.340 -0.000 0.000 0.319 283 Q C -0.908 175.087 176.000 -0.007 0.000 1.318 283 Q CA 0.822 56.554 55.803 -0.118 0.000 0.915 283 Q CB -1.909 26.876 28.738 0.078 0.000 1.184 283 Q HN 0.554 nan 8.270 nan 0.000 0.444 284 T N 0.336 114.885 114.554 -0.008 0.000 2.928 284 T HA 0.458 4.807 4.350 -0.000 0.000 0.296 284 T C -2.553 172.207 174.700 0.099 0.000 1.000 284 T CA -1.364 60.758 62.100 0.036 0.000 0.989 284 T CB 1.932 70.931 68.868 0.219 0.000 1.005 284 T HN -0.120 nan 8.240 nan 0.000 0.442 285 P HA 0.152 nan 4.420 nan 0.000 0.268 285 P C 0.767 177.946 177.300 -0.201 0.000 1.205 285 P CA -0.172 62.778 63.100 -0.250 0.000 0.771 285 P CB 0.723 31.949 31.700 -0.790 0.000 0.858 286 Q N 3.631 123.339 119.800 -0.153 0.000 2.135 286 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 286 Q C 1.587 177.511 176.000 -0.128 0.000 0.981 286 Q CA 1.564 57.179 55.803 -0.312 0.000 0.856 286 Q CB -0.310 27.928 28.738 -0.833 0.000 0.902 286 Q HN 0.697 nan 8.270 nan 0.000 0.425 287 W N -0.482 120.779 121.300 -0.065 0.000 2.364 287 W HA -0.217 4.443 4.660 -0.000 0.000 0.281 287 W C 1.265 177.740 176.519 -0.075 0.000 1.219 287 W CA 0.093 57.396 57.345 -0.070 0.000 1.220 287 W CB -0.961 28.504 29.460 0.007 0.000 1.127 287 W HN 0.171 nan 8.180 nan 0.000 0.556 288 F N 1.644 121.154 119.950 -0.735 0.000 2.333 288 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 288 F C 1.228 176.537 175.800 -0.818 0.000 1.083 288 F CA 0.728 58.175 58.000 -0.922 0.000 1.395 288 F CB -0.775 37.380 39.000 -1.408 0.000 1.056 288 F HN -0.222 nan 8.300 nan 0.000 0.529 289 F N -0.345 119.402 119.950 -0.339 0.000 2.664 289 F HA 0.254 4.781 4.527 -0.000 0.000 0.303 289 F C 0.418 176.055 175.800 -0.273 0.000 1.092 289 F CA -0.328 57.474 58.000 -0.329 0.000 1.305 289 F CB -0.239 38.716 39.000 -0.075 0.000 1.054 289 F HN -0.410 nan 8.300 nan 0.000 0.565 290 K N 0.992 121.263 120.400 -0.214 0.000 2.203 290 K HA 0.166 4.485 4.320 -0.000 0.000 0.251 290 K C 0.590 177.001 176.600 -0.316 0.000 0.944 290 K CA -0.336 55.795 56.287 -0.259 0.000 0.829 290 K CB 1.315 33.655 32.500 -0.267 0.000 1.125 290 K HN -0.008 nan 8.250 nan 0.000 0.430 291 D N 1.006 121.268 120.400 -0.231 0.000 2.149 291 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 291 D C 0.632 176.830 176.300 -0.170 0.000 0.990 291 D CA 1.484 55.364 54.000 -0.201 0.000 0.839 291 D CB -0.151 40.587 40.800 -0.103 0.000 0.948 291 D HN 0.560 nan 8.370 nan 0.000 0.460 292 N N -0.377 118.266 118.700 -0.094 0.000 2.276 292 N HA -0.033 4.706 4.740 -0.000 0.000 0.212 292 N C -0.090 175.525 175.510 0.175 0.000 1.127 292 N CA -0.575 52.502 53.050 0.044 0.000 0.834 292 N CB -1.139 37.356 38.487 0.012 0.000 1.014 292 N HN 0.138 nan 8.380 nan 0.000 0.491 293 F N -1.082 118.883 119.950 0.026 0.000 3.100 293 F HA -0.269 4.258 4.527 -0.000 0.000 0.283 293 F C 0.213 176.014 175.800 0.001 0.000 0.900 293 F CA 0.609 58.657 58.000 0.080 0.000 1.010 293 F CB -1.998 36.978 39.000 -0.040 0.000 1.029 293 F HN 0.209 nan 8.300 nan 0.000 0.637 294 Q N -0.449 119.421 119.800 0.117 0.000 2.377 294 Q HA 0.348 4.688 4.340 -0.000 0.000 0.271 294 Q C 0.906 176.938 176.000 0.053 0.000 1.077 294 Q CA -0.702 55.140 55.803 0.064 0.000 0.820 294 Q CB 1.376 30.109 28.738 -0.009 0.000 1.347 294 Q HN 0.015 nan 8.270 nan 0.000 0.444 295 D N 0.690 121.130 120.400 0.066 0.000 2.158 295 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 295 D C 0.897 177.082 176.300 -0.193 0.000 0.995 295 D CA 1.323 55.291 54.000 -0.054 0.000 0.846 295 D CB 0.071 40.849 40.800 -0.038 0.000 0.941 295 D HN 0.645 nan 8.370 nan 0.000 0.456 296 N N 0.594 119.208 118.700 -0.143 0.000 2.398 296 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 296 N C 1.093 176.487 175.510 -0.192 0.000 1.122 296 N CA 0.086 53.035 53.050 -0.169 0.000 0.866 296 N CB 0.046 38.470 38.487 -0.104 0.000 0.970 296 N HN -0.026 nan 8.380 nan 0.000 0.462 297 G N 0.643 109.324 108.800 -0.199 0.000 2.570 297 G HA2 0.131 4.091 3.960 -0.000 0.000 0.276 297 G HA3 0.131 4.091 3.960 -0.000 0.000 0.276 297 G C -0.488 174.242 174.900 -0.282 0.000 1.346 297 G CA -0.599 44.387 45.100 -0.191 0.000 1.034 297 G HN 0.341 nan 8.290 nan 0.000 0.512 298 N N -0.978 117.593 118.700 -0.214 0.000 2.479 298 N HA 0.231 4.971 4.740 -0.000 0.000 0.285 298 N C -0.774 174.624 175.510 -0.187 0.000 1.075 298 N CA -0.477 52.452 53.050 -0.202 0.000 0.967 298 N CB 1.069 39.509 38.487 -0.079 0.000 1.137 298 N HN 0.545 nan 8.380 nan 0.000 0.472 299 W N 1.854 123.103 121.300 -0.086 0.000 2.343 299 W HA 0.056 4.716 4.660 -0.000 0.000 0.337 299 W C 0.728 177.177 176.519 -0.117 0.000 1.320 299 W CA -0.881 56.402 57.345 -0.105 0.000 1.290 299 W CB -0.035 29.362 29.460 -0.106 0.000 1.206 299 W HN 0.145 nan 8.180 nan 0.000 0.565 300 V N 1.538 121.512 119.914 0.101 0.000 3.133 300 V HA 0.389 4.508 4.120 -0.000 0.000 0.305 300 V C 0.692 176.769 176.094 -0.029 0.000 1.084 300 V CA -0.966 61.321 62.300 -0.022 0.000 1.089 300 V CB 0.663 32.416 31.823 -0.116 0.000 1.073 300 V HN 0.583 nan 8.190 nan 0.000 0.477 301 S N 1.483 117.153 115.700 -0.050 0.000 2.608 301 S HA 0.170 4.639 4.470 -0.000 0.000 0.261 301 S C 0.800 175.324 174.600 -0.127 0.000 1.314 301 S CA 0.218 58.378 58.200 -0.066 0.000 0.992 301 S CB 0.733 63.914 63.200 -0.032 0.000 0.935 301 S HN 0.808 nan 8.310 nan 0.000 0.564 302 Q N 0.586 120.293 119.800 -0.154 0.000 2.124 302 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 302 Q C 2.526 178.509 176.000 -0.027 0.000 0.977 302 Q CA 1.711 57.372 55.803 -0.237 0.000 0.850 302 Q CB -0.320 28.326 28.738 -0.154 0.000 0.901 302 Q HN 0.981 nan 8.270 nan 0.000 0.429 303 S N -0.536 115.179 115.700 0.026 0.000 2.406 303 S HA -0.072 4.398 4.470 -0.000 0.000 0.228 303 S C 2.020 176.661 174.600 0.069 0.000 1.020 303 S CA 0.876 59.124 58.200 0.081 0.000 0.965 303 S CB -0.383 62.860 63.200 0.071 0.000 0.798 303 S HN 0.116 nan 8.310 nan 0.000 0.488 304 V N 1.459 121.383 119.914 0.018 0.000 2.358 304 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 304 V C 2.591 178.679 176.094 -0.009 0.000 1.047 304 V CA 2.052 64.352 62.300 0.000 0.000 1.035 304 V CB -0.706 31.092 31.823 -0.042 0.000 0.658 304 V HN 0.443 nan 8.190 nan 0.000 0.452 305 M N 0.225 119.807 119.600 -0.031 0.000 2.229 305 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 305 M C 1.579 178.018 176.300 0.232 0.000 1.063 305 M CA 1.598 56.898 55.300 -0.001 0.000 1.114 305 M CB -0.726 31.837 32.600 -0.060 0.000 1.387 305 M HN 0.276 nan 8.290 nan 0.000 0.420 306 D N -0.367 120.222 120.400 0.314 0.000 2.144 306 D HA -0.181 4.458 4.640 -0.000 0.000 0.199 306 D C 1.998 178.423 176.300 0.208 0.000 0.984 306 D CA 1.249 55.491 54.000 0.403 0.000 0.834 306 D CB -0.222 40.819 40.800 0.401 0.000 0.955 306 D HN 0.536 nan 8.370 nan 0.000 0.465 307 Q N -0.013 119.866 119.800 0.131 0.000 2.046 307 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 307 Q C 2.304 178.350 176.000 0.078 0.000 0.975 307 Q CA 0.900 56.747 55.803 0.074 0.000 0.836 307 Q CB 0.033 28.819 28.738 0.080 0.000 0.896 307 Q HN 0.247 nan 8.270 nan 0.000 0.428 308 R N 0.186 120.739 120.500 0.088 0.000 2.075 308 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 308 R C 2.323 178.794 176.300 0.284 0.000 1.126 308 R CA 0.904 57.078 56.100 0.124 0.000 0.963 308 R CB -0.415 29.774 30.300 -0.184 0.000 0.858 308 R HN 0.166 nan 8.270 nan 0.000 0.435 309 L N 1.606 123.002 121.223 0.288 0.000 1.994 309 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 309 L C 2.259 179.267 176.870 0.230 0.000 1.071 309 L CA 1.938 57.057 54.840 0.464 0.000 0.745 309 L CB -0.567 41.846 42.059 0.589 0.000 0.892 309 L HN 0.165 nan 8.230 nan 0.000 0.431 310 E N -1.374 118.717 120.200 -0.180 0.000 2.077 310 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 310 E C 2.269 178.776 176.600 -0.156 0.000 0.989 310 E CA 1.262 57.346 56.400 -0.526 0.000 0.800 310 E CB -0.216 28.891 29.700 -0.987 0.000 0.746 310 E HN 0.564 nan 8.360 nan 0.000 0.452 311 S N -0.748 114.932 115.700 -0.033 0.000 2.370 311 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 311 S C 1.891 176.530 174.600 0.065 0.000 1.033 311 S CA 1.386 59.592 58.200 0.010 0.000 1.011 311 S CB -0.558 62.701 63.200 0.100 0.000 0.852 311 S HN 0.564 nan 8.310 nan 0.000 0.457 312 Y N 1.730 122.088 120.300 0.097 0.000 2.145 312 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 312 Y C 1.903 177.794 175.900 -0.015 0.000 1.145 312 Y CA 1.731 59.877 58.100 0.078 0.000 1.148 312 Y CB -0.524 38.039 38.460 0.172 0.000 0.981 312 Y HN 0.312 nan 8.280 nan 0.000 0.507 313 I N 0.288 120.797 120.570 -0.102 0.000 2.202 313 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 313 I C 2.615 178.641 176.117 -0.152 0.000 1.091 313 I CA 1.790 62.987 61.300 -0.172 0.000 1.368 313 I CB -0.498 37.594 38.000 0.153 0.000 1.058 313 I HN 0.152 nan 8.210 nan 0.000 0.410 314 K N 1.074 121.301 120.400 -0.290 0.000 2.044 314 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 314 K C 1.876 178.295 176.600 -0.303 0.000 1.049 314 K CA 2.043 57.940 56.287 -0.651 0.000 0.927 314 K CB -0.080 31.780 32.500 -1.067 0.000 0.713 314 K HN 0.247 nan 8.250 nan 0.000 0.443 315 N N 0.139 118.693 118.700 -0.243 0.000 2.270 315 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 315 N C 1.711 177.111 175.510 -0.182 0.000 1.016 315 N CA 0.946 53.904 53.050 -0.153 0.000 0.870 315 N CB -0.108 38.333 38.487 -0.075 0.000 0.979 315 N HN 0.221 nan 8.380 nan 0.000 0.431 316 M N -0.035 119.349 119.600 -0.361 0.000 2.067 316 M HA -0.061 4.419 4.480 -0.000 0.000 0.260 316 M C 1.671 177.797 176.300 -0.290 0.000 1.069 316 M CA 1.225 56.266 55.300 -0.433 0.000 1.117 316 M CB -1.212 30.911 32.600 -0.795 0.000 1.334 316 M HN 0.014 nan 8.290 nan 0.000 0.407 317 F N 0.492 120.348 119.950 -0.158 0.000 2.134 317 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 317 F C 2.587 178.371 175.800 -0.027 0.000 1.097 317 F CA 1.380 59.346 58.000 -0.057 0.000 1.264 317 F CB -1.288 37.695 39.000 -0.028 0.000 1.001 317 F HN 0.189 nan 8.300 nan 0.000 0.479 318 A N -0.281 122.608 122.820 0.115 0.000 1.908 318 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 318 A C 2.235 179.835 177.584 0.025 0.000 1.181 318 A CA 1.733 53.806 52.037 0.061 0.000 0.627 318 A CB -0.526 18.481 19.000 0.011 0.000 0.818 318 A HN 0.245 nan 8.150 nan 0.000 0.445 319 E N -0.072 120.123 120.200 -0.008 0.000 2.072 319 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 319 E C 1.985 178.563 176.600 -0.037 0.000 0.982 319 E CA 0.884 57.258 56.400 -0.044 0.000 0.803 319 E CB -0.411 29.265 29.700 -0.040 0.000 0.755 319 E HN 0.733 nan 8.360 nan 0.000 0.453 320 I N 1.011 121.604 120.570 0.037 0.000 2.208 320 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 320 I C 2.629 178.808 176.117 0.105 0.000 1.097 320 I CA 1.248 62.617 61.300 0.115 0.000 1.363 320 I CB -0.220 37.875 38.000 0.158 0.000 1.051 320 I HN 0.084 nan 8.210 nan 0.000 0.413 321 Q N 1.249 121.105 119.800 0.093 0.000 2.119 321 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 321 Q C 2.229 178.228 176.000 -0.001 0.000 0.972 321 Q CA 1.588 57.436 55.803 0.075 0.000 0.847 321 Q CB -0.251 28.545 28.738 0.096 0.000 0.903 321 Q HN 0.299 nan 8.270 nan 0.000 0.433 322 R N -0.695 119.768 120.500 -0.063 0.000 2.066 322 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 322 R C 2.081 178.166 176.300 -0.359 0.000 1.131 322 R CA 1.860 57.876 56.100 -0.140 0.000 0.955 322 R CB 0.040 30.251 30.300 -0.149 0.000 0.851 322 R HN 0.402 nan 8.270 nan 0.000 0.432 323 Q N -1.682 117.773 119.800 -0.575 0.000 2.297 323 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 323 Q C -0.103 175.316 176.000 -0.968 0.000 0.931 323 Q CA 0.731 55.868 55.803 -1.110 0.000 0.885 323 Q CB 0.663 28.752 28.738 -1.081 0.000 0.991 323 Q HN 0.346 nan 8.270 nan 0.000 0.498 324 Y N -0.074 120.194 120.300 -0.054 0.000 2.501 324 Y HA 0.229 4.779 4.550 -0.000 0.000 0.331 324 Y C -1.871 174.060 175.900 0.051 0.000 0.950 324 Y CA -2.026 56.097 58.100 0.038 0.000 1.120 324 Y CB 0.960 39.448 38.460 0.046 0.000 1.154 324 Y HN 0.071 nan 8.280 nan 0.000 0.630 325 P HA -0.173 nan 4.420 nan 0.000 0.220 325 P C 1.500 178.864 177.300 0.106 0.000 1.148 325 P CA 1.687 64.842 63.100 0.091 0.000 0.803 325 P CB 0.349 32.084 31.700 0.059 0.000 0.782 326 S N -1.442 114.328 115.700 0.117 0.000 2.562 326 S HA 0.016 4.486 4.470 -0.000 0.000 0.221 326 S C 0.840 175.505 174.600 0.108 0.000 0.975 326 S CA -0.399 57.859 58.200 0.098 0.000 0.918 326 S CB -1.180 62.068 63.200 0.080 0.000 0.772 326 S HN -0.015 nan 8.310 nan 0.000 0.531 327 L N 3.462 124.776 121.223 0.153 0.000 2.499 327 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 327 L C 0.097 177.042 176.870 0.125 0.000 1.195 327 L CA 0.161 55.082 54.840 0.134 0.000 0.882 327 L CB 0.118 42.275 42.059 0.163 0.000 1.133 327 L HN 0.187 nan 8.230 nan 0.000 0.483 328 N N 4.820 123.583 118.700 0.105 0.000 2.663 328 N HA 0.055 4.795 4.740 -0.000 0.000 0.250 328 N C -0.783 174.849 175.510 0.203 0.000 1.129 328 N CA -0.331 52.797 53.050 0.130 0.000 0.995 328 N CB -0.130 38.403 38.487 0.077 0.000 1.324 328 N HN 0.576 nan 8.380 nan 0.000 0.512 329 L N 5.451 126.804 121.223 0.217 0.000 2.404 329 L HA 0.155 4.495 4.340 -0.000 0.000 0.277 329 L C 0.516 177.553 176.870 0.279 0.000 1.184 329 L CA -0.142 54.843 54.840 0.241 0.000 1.013 329 L CB -0.649 41.567 42.059 0.261 0.000 1.318 329 L HN 0.501 nan 8.230 nan 0.000 0.435 330 Y N 2.573 122.937 120.300 0.107 0.000 2.523 330 Y HA 0.711 5.261 4.550 -0.000 0.000 0.279 330 Y C 0.526 176.514 175.900 0.148 0.000 1.139 330 Y CA -0.027 58.142 58.100 0.116 0.000 1.296 330 Y CB -0.017 38.495 38.460 0.087 0.000 1.045 330 Y HN 0.476 nan 8.280 nan 0.000 0.538 331 A N -0.245 122.378 122.820 -0.328 0.000 2.610 331 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 331 A C -2.342 175.225 177.584 -0.029 0.000 1.086 331 A CA -0.686 51.217 52.037 -0.223 0.000 0.677 331 A CB 1.011 19.615 19.000 -0.660 0.000 1.278 331 A HN 0.338 nan 8.150 nan 0.000 0.414 332 Y N 0.506 120.839 120.300 0.054 0.000 2.441 332 Y HA 0.338 4.888 4.550 -0.000 0.000 0.334 332 Y C -1.054 174.896 175.900 0.082 0.000 1.061 332 Y CA -0.646 57.493 58.100 0.066 0.000 1.032 332 Y CB 2.031 40.588 38.460 0.161 0.000 1.266 332 Y HN 0.689 nan 8.280 nan 0.000 0.441 333 D N 5.055 125.594 120.400 0.233 0.000 2.383 333 D HA 0.085 4.725 4.640 -0.000 0.000 0.245 333 D C 0.953 177.347 176.300 0.158 0.000 1.263 333 D CA 0.371 54.470 54.000 0.164 0.000 0.936 333 D CB 1.567 42.405 40.800 0.064 0.000 1.053 333 D HN 0.385 nan 8.370 nan 0.000 0.507 334 V N 2.015 121.939 119.914 0.016 0.000 2.307 334 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 334 V C 1.064 177.035 176.094 -0.205 0.000 1.045 334 V CA 1.031 63.179 62.300 -0.253 0.000 1.024 334 V CB 0.083 31.375 31.823 -0.885 0.000 0.651 334 V HN 0.287 nan 8.190 nan 0.000 0.449 335 V N 0.439 120.292 119.914 -0.102 0.000 2.656 335 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 335 V C -0.893 175.113 176.094 -0.146 0.000 1.051 335 V CA -0.779 61.538 62.300 0.029 0.000 0.893 335 V CB 1.867 33.881 31.823 0.319 0.000 0.999 335 V HN 0.401 nan 8.190 nan 0.000 0.426 336 N N 2.550 121.180 118.700 -0.116 0.000 2.372 336 N HA 0.639 5.379 4.740 -0.000 0.000 0.285 336 N C 0.137 175.662 175.510 0.025 0.000 1.008 336 N CA 0.393 53.278 53.050 -0.276 0.000 0.880 336 N CB 1.635 39.773 38.487 -0.581 0.000 1.239 336 N HN 1.186 nan 8.380 nan 0.000 0.484 337 A N 2.208 125.007 122.820 -0.035 0.000 2.610 337 A HA -0.150 4.170 4.320 -0.000 0.000 0.299 337 A C 1.107 178.976 177.584 0.475 0.000 1.487 337 A CA 1.188 53.404 52.037 0.299 0.000 0.743 337 A CB -1.938 17.451 19.000 0.649 0.000 1.070 337 A HN 0.873 nan 8.150 nan 0.000 0.439 338 A N -0.895 122.192 122.820 0.446 0.000 2.132 338 A HA 0.478 4.798 4.320 -0.000 0.000 0.213 338 A C 0.925 178.673 177.584 0.273 0.000 1.154 338 A CA 1.045 53.351 52.037 0.449 0.000 0.753 338 A CB 0.185 19.471 19.000 0.476 0.000 0.826 338 A HN 1.242 nan 8.150 nan 0.000 0.469 339 V N 1.193 121.239 119.914 0.220 0.000 2.498 339 V HA 0.249 4.368 4.120 -0.000 0.000 0.279 339 V C 0.888 177.003 176.094 0.034 0.000 1.048 339 V CA -0.309 62.035 62.300 0.075 0.000 0.967 339 V CB 1.197 33.024 31.823 0.005 0.000 0.988 339 V HN 0.379 nan 8.190 nan 0.000 0.473 340 S N 2.808 118.527 115.700 0.032 0.000 2.560 340 S HA 0.009 4.479 4.470 -0.000 0.000 0.284 340 S C 1.025 175.657 174.600 0.053 0.000 1.327 340 S CA -0.457 57.766 58.200 0.039 0.000 1.055 340 S CB 0.330 63.549 63.200 0.032 0.000 0.868 340 S HN 0.795 nan 8.310 nan 0.000 0.506 341 D N 1.537 122.009 120.400 0.119 0.000 2.317 341 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 341 D C 0.056 176.445 176.300 0.149 0.000 0.966 341 D CA 0.553 54.688 54.000 0.224 0.000 0.876 341 D CB -0.059 41.012 40.800 0.451 0.000 0.927 341 D HN 0.570 nan 8.370 nan 0.000 0.519 342 D N 0.330 120.774 120.400 0.073 0.000 2.336 342 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 342 D C 1.038 177.221 176.300 -0.194 0.000 1.213 342 D CA -0.293 53.684 54.000 -0.038 0.000 0.870 342 D CB 1.332 42.132 40.800 0.001 0.000 1.076 342 D HN -0.087 nan 8.370 nan 0.000 0.483 343 A N 4.423 126.915 122.820 -0.546 0.000 2.024 343 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 343 A C 1.931 179.375 177.584 -0.234 0.000 1.164 343 A CA 1.601 53.201 52.037 -0.728 0.000 0.643 343 A CB -0.526 17.994 19.000 -0.799 0.000 0.806 343 A HN 0.690 nan 8.150 nan 0.000 0.451 344 N N -0.543 118.115 118.700 -0.070 0.000 2.188 344 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 344 N C 1.853 177.514 175.510 0.252 0.000 1.018 344 N CA 1.269 54.401 53.050 0.138 0.000 0.858 344 N CB -0.087 38.501 38.487 0.169 0.000 0.989 344 N HN 0.350 nan 8.380 nan 0.000 0.426 345 R N -0.406 120.181 120.500 0.146 0.000 2.093 345 R HA 0.017 4.357 4.340 -0.000 0.000 0.224 345 R C 2.157 178.554 176.300 0.163 0.000 1.101 345 R CA 1.606 57.832 56.100 0.210 0.000 0.979 345 R CB -1.387 28.935 30.300 0.037 0.000 0.877 345 R HN 0.521 nan 8.270 nan 0.000 0.441 346 T N -0.910 113.678 114.554 0.057 0.000 2.821 346 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 346 T C 2.091 176.757 174.700 -0.057 0.000 1.046 346 T CA 0.827 62.937 62.100 0.017 0.000 1.139 346 T CB -0.041 68.869 68.868 0.071 0.000 0.871 346 T HN 0.154 nan 8.240 nan 0.000 0.454 347 R N -0.259 120.165 120.500 -0.127 0.000 2.061 347 R HA -0.017 4.322 4.340 -0.000 0.000 0.230 347 R C 1.832 177.872 176.300 -0.433 0.000 1.140 347 R CA 1.549 57.432 56.100 -0.362 0.000 0.940 347 R CB -0.207 29.758 30.300 -0.559 0.000 0.839 347 R HN 0.501 nan 8.270 nan 0.000 0.429 348 Y N -2.521 117.777 120.300 -0.003 0.000 2.481 348 Y HA 0.135 4.684 4.550 -0.000 0.000 0.258 348 Y C 0.312 176.000 175.900 -0.354 0.000 1.103 348 Y CA 0.096 58.090 58.100 -0.175 0.000 1.287 348 Y CB 0.683 38.996 38.460 -0.245 0.000 1.108 348 Y HN 0.081 nan 8.280 nan 0.000 0.529 349 Y N -0.994 119.358 120.300 0.087 0.000 2.706 349 Y HA 0.434 4.984 4.550 -0.000 0.000 0.255 349 Y C 1.488 177.397 175.900 0.014 0.000 1.163 349 Y CA -0.342 57.791 58.100 0.055 0.000 1.174 349 Y CB 0.836 39.330 38.460 0.057 0.000 1.200 349 Y HN 0.080 nan 8.280 nan 0.000 0.544 350 G N 0.473 109.317 108.800 0.075 0.000 2.225 350 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.267 350 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.267 350 G C 1.242 176.146 174.900 0.007 0.000 1.024 350 G CA 0.459 45.565 45.100 0.010 0.000 0.784 350 G HN 1.188 nan 8.290 nan 0.000 0.507 351 G N -1.862 106.963 108.800 0.042 0.000 2.184 351 G HA2 0.145 4.105 3.960 -0.000 0.000 0.264 351 G HA3 0.145 4.105 3.960 -0.000 0.000 0.264 351 G C 0.884 175.817 174.900 0.054 0.000 0.975 351 G CA 1.181 46.297 45.100 0.026 0.000 0.642 351 G HN 2.340 nan 8.290 nan 0.000 0.536 352 A N 0.284 123.160 122.820 0.094 0.000 2.477 352 A HA 0.632 4.952 4.320 -0.000 0.000 0.246 352 A C 1.010 178.632 177.584 0.063 0.000 1.078 352 A CA 0.365 52.471 52.037 0.115 0.000 0.770 352 A CB 0.233 19.327 19.000 0.155 0.000 1.011 352 A HN 0.594 nan 8.150 nan 0.000 0.494 353 R N 1.032 121.573 120.500 0.068 0.000 2.801 353 R HA 0.157 4.497 4.340 -0.000 0.000 0.273 353 R C -0.135 176.133 176.300 -0.053 0.000 1.080 353 R CA -0.165 55.927 56.100 -0.014 0.000 1.197 353 R CB 0.380 30.645 30.300 -0.059 0.000 1.109 353 R HN 0.788 nan 8.270 nan 0.000 0.535 354 E N 2.681 122.822 120.200 -0.098 0.000 2.360 354 E HA 0.087 4.437 4.350 -0.000 0.000 0.269 354 E C -2.029 174.506 176.600 -0.108 0.000 1.022 354 E CA -1.602 54.724 56.400 -0.122 0.000 0.887 354 E CB 0.512 30.140 29.700 -0.120 0.000 0.990 354 E HN 0.303 nan 8.360 nan 0.000 0.426 355 P HA 0.130 nan 4.420 nan 0.000 0.271 355 P C 0.133 177.320 177.300 -0.188 0.000 1.218 355 P CA 0.182 63.177 63.100 -0.175 0.000 0.780 355 P CB 1.208 32.790 31.700 -0.197 0.000 0.901 356 G N 1.142 109.792 108.800 -0.250 0.000 2.278 356 G HA2 0.121 4.081 3.960 -0.000 0.000 0.265 356 G HA3 0.121 4.081 3.960 -0.000 0.000 0.265 356 G C -2.424 172.486 174.900 0.017 0.000 1.329 356 G CA -0.665 44.364 45.100 -0.119 0.000 1.017 356 G HN 0.509 nan 8.290 nan 0.000 0.472 357 Y N 0.949 121.247 120.300 -0.003 0.000 2.396 357 Y HA 0.555 5.105 4.550 -0.000 0.000 0.332 357 Y C 0.558 176.464 175.900 0.010 0.000 1.034 357 Y CA 1.323 59.431 58.100 0.015 0.000 1.057 357 Y CB 1.565 40.090 38.460 0.108 0.000 1.220 357 Y HN 2.548 nan 8.280 nan 0.000 0.440 358 G N 4.437 113.053 108.800 -0.306 0.000 2.760 358 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 358 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 358 G C -0.074 174.788 174.900 -0.063 0.000 1.359 358 G CA -0.302 44.706 45.100 -0.153 0.000 0.861 358 G HN 1.125 nan 8.290 nan 0.000 0.541 359 N N -0.228 118.457 118.700 -0.025 0.000 2.666 359 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 359 N C 1.768 177.277 175.510 -0.002 0.000 1.118 359 N CA 3.038 56.087 53.050 -0.002 0.000 0.722 359 N CB -1.179 37.313 38.487 0.008 0.000 1.050 359 N HN 2.580 nan 8.380 nan 0.000 0.550 360 G N -1.016 107.782 108.800 -0.004 0.000 2.179 360 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 360 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 360 G C 0.245 175.057 174.900 -0.146 0.000 0.977 360 G CA 0.553 45.638 45.100 -0.025 0.000 0.641 360 G HN 0.551 nan 8.290 nan 0.000 0.533 361 R N 0.196 120.635 120.500 -0.102 0.000 2.615 361 R HA 0.551 4.890 4.340 -0.000 0.000 0.270 361 R C 0.097 176.318 176.300 -0.132 0.000 1.081 361 R CA 0.361 56.391 56.100 -0.117 0.000 1.154 361 R CB 1.040 31.293 30.300 -0.078 0.000 1.063 361 R HN 0.193 nan 8.270 nan 0.000 0.519 362 S N 1.563 117.191 115.700 -0.120 0.000 2.474 362 S HA 0.278 4.748 4.470 -0.000 0.000 0.321 362 S C -1.718 172.738 174.600 -0.240 0.000 1.080 362 S CA -2.031 56.122 58.200 -0.078 0.000 1.106 362 S CB 1.221 64.446 63.200 0.042 0.000 0.984 362 S HN 0.419 nan 8.310 nan 0.000 0.464 363 P HA -0.001 nan 4.420 nan 0.000 0.223 363 P C 0.739 177.492 177.300 -0.911 0.000 1.151 363 P CA 0.761 63.351 63.100 -0.851 0.000 0.787 363 P CB -0.010 30.849 31.700 -1.401 0.000 0.788 364 W N 0.135 121.120 121.300 -0.525 0.000 2.358 364 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 364 W C 2.415 178.748 176.519 -0.311 0.000 1.208 364 W CA 0.481 57.516 57.345 -0.516 0.000 1.274 364 W CB -1.360 27.342 29.460 -1.263 0.000 1.138 364 W HN -0.259 nan 8.180 nan 0.000 0.515 365 V N 0.111 120.029 119.914 0.007 0.000 2.453 365 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 365 V C 2.235 178.292 176.094 -0.062 0.000 1.048 365 V CA 2.073 64.451 62.300 0.129 0.000 1.049 365 V CB -0.989 30.917 31.823 0.139 0.000 0.672 365 V HN 0.145 nan 8.190 nan 0.000 0.457 366 Q N 0.376 119.994 119.800 -0.303 0.000 2.112 366 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 366 Q C 1.941 177.652 176.000 -0.482 0.000 0.987 366 Q CA 2.205 57.673 55.803 -0.558 0.000 0.858 366 Q CB -0.240 27.829 28.738 -1.116 0.000 0.905 366 Q HN 0.495 nan 8.270 nan 0.000 0.420 367 I N -0.868 119.479 120.570 -0.372 0.000 2.277 367 I HA -0.168 4.002 4.170 -0.000 0.000 0.243 367 I C 1.610 177.577 176.117 -0.249 0.000 1.094 367 I CA 1.389 62.504 61.300 -0.309 0.000 1.393 367 I CB -1.203 36.596 38.000 -0.335 0.000 1.078 367 I HN 0.233 nan 8.210 nan 0.000 0.417 368 Y N 0.771 121.110 120.300 0.066 0.000 2.500 368 Y HA 0.293 4.843 4.550 -0.000 0.000 0.270 368 Y C 1.998 177.981 175.900 0.137 0.000 1.134 368 Y CA 0.665 58.868 58.100 0.172 0.000 1.293 368 Y CB -0.129 38.552 38.460 0.368 0.000 1.063 368 Y HN 0.364 nan 8.280 nan 0.000 0.534 369 G N -0.123 108.797 108.800 0.201 0.000 2.179 369 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 369 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 369 G C -0.153 174.855 174.900 0.181 0.000 0.977 369 G CA 0.476 45.654 45.100 0.130 0.000 0.641 369 G HN 0.409 nan 8.290 nan 0.000 0.533 370 D N -1.699 118.867 120.400 0.277 0.000 2.742 370 D HA 0.119 4.759 4.640 -0.000 0.000 0.262 370 D C -0.490 175.994 176.300 0.306 0.000 1.240 370 D CA -0.635 53.511 54.000 0.243 0.000 0.752 370 D CB -0.007 40.916 40.800 0.205 0.000 1.290 370 D HN -0.142 nan 8.370 nan 0.000 0.420 371 N N 0.886 119.640 118.700 0.090 0.000 2.421 371 N HA -0.016 4.724 4.740 -0.000 0.000 0.201 371 N C 1.302 176.547 175.510 -0.442 0.000 1.198 371 N CA 0.209 53.100 53.050 -0.265 0.000 0.838 371 N CB -0.064 38.268 38.487 -0.258 0.000 1.011 371 N HN 0.393 nan 8.380 nan 0.000 0.463 372 K N 0.147 120.465 120.400 -0.137 0.000 2.360 372 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 372 K C 1.429 177.885 176.600 -0.240 0.000 1.046 372 K CA 0.980 57.191 56.287 -0.126 0.000 0.945 372 K CB -0.557 31.971 32.500 0.046 0.000 0.750 372 K HN 0.268 nan 8.250 nan 0.000 0.464 373 F N 0.297 120.081 119.950 -0.278 0.000 2.407 373 F HA 0.145 4.672 4.527 -0.000 0.000 0.299 373 F C 1.665 177.323 175.800 -0.237 0.000 1.097 373 F CA 0.057 57.757 58.000 -0.500 0.000 1.422 373 F CB -0.486 38.117 39.000 -0.662 0.000 1.067 373 F HN -0.159 nan 8.300 nan 0.000 0.539 374 I N 1.127 121.261 120.570 -0.727 0.000 2.127 374 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 374 I C 2.726 178.840 176.117 -0.005 0.000 1.075 374 I CA 2.156 63.268 61.300 -0.312 0.000 1.334 374 I CB -0.621 37.154 38.000 -0.375 0.000 1.040 374 I HN 0.287 nan 8.210 nan 0.000 0.405 375 E N 1.407 121.538 120.200 -0.116 0.000 2.150 375 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 375 E C 2.135 178.699 176.600 -0.058 0.000 0.985 375 E CA 1.139 57.501 56.400 -0.063 0.000 0.814 375 E CB 0.134 29.758 29.700 -0.126 0.000 0.752 375 E HN 0.389 nan 8.360 nan 0.000 0.466 376 K N 0.164 120.489 120.400 -0.125 0.000 2.057 376 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 376 K C 2.193 178.626 176.600 -0.279 0.000 1.049 376 K CA 1.159 57.295 56.287 -0.252 0.000 0.931 376 K CB -0.165 32.254 32.500 -0.134 0.000 0.714 376 K HN 0.125 nan 8.250 nan 0.000 0.440 377 A N 0.881 123.682 122.820 -0.031 0.000 1.902 377 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 377 A C 1.980 179.540 177.584 -0.040 0.000 1.181 377 A CA 1.325 53.385 52.037 0.038 0.000 0.623 377 A CB -0.757 18.228 19.000 -0.025 0.000 0.818 377 A HN 0.203 nan 8.150 nan 0.000 0.443 378 F N 0.723 120.649 119.950 -0.039 0.000 2.186 378 F HA -0.136 4.390 4.527 -0.000 0.000 0.299 378 F C 2.771 178.530 175.800 -0.068 0.000 1.090 378 F CA 1.867 59.849 58.000 -0.030 0.000 1.307 378 F CB -0.737 38.232 39.000 -0.052 0.000 1.019 378 F HN 0.158 nan 8.300 nan 0.000 0.489 379 T N -0.823 113.735 114.554 0.006 0.000 2.652 379 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 379 T C 1.633 176.286 174.700 -0.078 0.000 1.039 379 T CA 1.758 63.790 62.100 -0.114 0.000 1.153 379 T CB -0.633 68.079 68.868 -0.260 0.000 0.863 379 T HN 0.133 nan 8.240 nan 0.000 0.428 380 Y N 1.614 121.958 120.300 0.073 0.000 2.181 380 Y HA 0.089 4.639 4.550 -0.000 0.000 0.288 380 Y C 2.794 178.760 175.900 0.111 0.000 1.146 380 Y CA 0.039 58.211 58.100 0.120 0.000 1.164 380 Y CB -1.350 37.256 38.460 0.243 0.000 0.982 380 Y HN 0.208 nan 8.280 nan 0.000 0.515 381 A N 0.046 123.000 122.820 0.223 0.000 1.902 381 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 381 A C 2.282 179.834 177.584 -0.054 0.000 1.181 381 A CA 1.907 54.027 52.037 0.138 0.000 0.623 381 A CB -0.588 18.432 19.000 0.034 0.000 0.818 381 A HN 0.271 nan 8.150 nan 0.000 0.443 382 R N 0.240 120.720 120.500 -0.033 0.000 2.120 382 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 382 R C 2.042 178.243 176.300 -0.165 0.000 1.123 382 R CA 2.045 58.098 56.100 -0.078 0.000 0.975 382 R CB -0.483 29.800 30.300 -0.028 0.000 0.866 382 R HN 0.621 nan 8.270 nan 0.000 0.446 383 K N -1.613 118.651 120.400 -0.228 0.000 2.103 383 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 383 K C 0.901 177.175 176.600 -0.543 0.000 1.052 383 K CA 1.376 57.395 56.287 -0.447 0.000 0.945 383 K CB 0.023 32.111 32.500 -0.685 0.000 0.722 383 K HN 0.209 nan 8.250 nan 0.000 0.443 384 Y N -0.527 119.690 120.300 -0.138 0.000 2.483 384 Y HA 0.385 4.935 4.550 -0.000 0.000 0.258 384 Y C 0.584 176.132 175.900 -0.588 0.000 1.083 384 Y CA -0.335 57.645 58.100 -0.201 0.000 1.283 384 Y CB 0.112 38.574 38.460 0.003 0.000 1.178 384 Y HN -0.038 nan 8.280 nan 0.000 0.515 385 A N 2.617 124.911 122.820 -0.876 0.000 2.445 385 A HA 0.320 4.640 4.320 -0.000 0.000 0.242 385 A C -2.105 175.201 177.584 -0.464 0.000 1.075 385 A CA -1.117 50.154 52.037 -1.278 0.000 0.777 385 A CB -0.548 17.876 19.000 -0.960 0.000 1.013 385 A HN 0.007 nan 8.150 nan 0.000 0.493 386 P HA 0.191 nan 4.420 nan 0.000 0.270 386 P C 0.764 178.039 177.300 -0.041 0.000 1.223 386 P CA 0.474 63.538 63.100 -0.061 0.000 0.785 386 P CB 0.662 32.390 31.700 0.048 0.000 0.923 387 A N 2.589 125.403 122.820 -0.009 0.000 2.019 387 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 387 A C 1.611 179.219 177.584 0.041 0.000 1.164 387 A CA 1.749 53.788 52.037 0.004 0.000 0.644 387 A CB -1.323 17.683 19.000 0.011 0.000 0.805 387 A HN 0.683 nan 8.150 nan 0.000 0.449 388 N N -1.687 117.054 118.700 0.068 0.000 2.336 388 N HA 0.091 4.831 4.740 -0.000 0.000 0.189 388 N C 0.001 175.599 175.510 0.147 0.000 1.113 388 N CA 0.010 53.124 53.050 0.107 0.000 0.858 388 N CB 0.139 38.693 38.487 0.112 0.000 0.970 388 N HN 0.397 nan 8.380 nan 0.000 0.471 389 C N 2.626 122.004 119.300 0.130 0.000 2.349 389 C HA 0.242 4.702 4.460 -0.000 0.000 0.348 389 C C -0.215 174.878 174.990 0.171 0.000 1.223 389 C CA -1.018 58.107 59.018 0.178 0.000 1.746 389 C CB -1.043 26.827 27.740 0.217 0.000 2.360 389 C HN 0.159 nan 8.230 nan 0.000 0.533 390 K N 6.206 126.731 120.400 0.209 0.000 2.276 390 K HA 0.395 4.715 4.320 -0.000 0.000 0.283 390 K C -0.372 176.424 176.600 0.327 0.000 1.044 390 K CA -0.005 56.428 56.287 0.244 0.000 0.944 390 K CB 0.939 33.640 32.500 0.336 0.000 1.012 390 K HN 0.718 nan 8.250 nan 0.000 0.472 391 L N 3.993 125.350 121.223 0.223 0.000 2.275 391 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 391 L C -0.494 176.505 176.870 0.214 0.000 1.046 391 L CA -0.773 54.233 54.840 0.276 0.000 0.805 391 L CB 0.166 42.385 42.059 0.267 0.000 1.193 391 L HN 0.403 nan 8.230 nan 0.000 0.426 392 Y N 1.891 122.349 120.300 0.264 0.000 2.393 392 Y HA 0.312 4.861 4.550 -0.000 0.000 0.341 392 Y C -0.375 175.739 175.900 0.356 0.000 0.988 392 Y CA -0.550 57.687 58.100 0.228 0.000 1.078 392 Y CB 1.864 40.358 38.460 0.056 0.000 1.203 392 Y HN 0.360 nan 8.280 nan 0.000 0.453 393 Y N 3.836 124.324 120.300 0.314 0.000 2.326 393 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 393 Y C -0.793 175.166 175.900 0.098 0.000 1.023 393 Y CA -0.643 57.608 58.100 0.252 0.000 1.143 393 Y CB 0.597 39.090 38.460 0.055 0.000 1.183 393 Y HN 0.676 nan 8.280 nan 0.000 0.485 394 N N 4.596 122.882 118.700 -0.691 0.000 2.354 394 N HA 0.348 5.088 4.740 -0.000 0.000 0.287 394 N C -2.079 173.127 175.510 -0.508 0.000 1.016 394 N CA -0.373 52.427 53.050 -0.417 0.000 0.871 394 N CB 1.167 39.503 38.487 -0.252 0.000 1.299 394 N HN 0.736 nan 8.380 nan 0.000 0.482 395 D N 0.765 121.013 120.400 -0.252 0.000 2.609 395 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 395 D C -1.224 175.062 176.300 -0.022 0.000 1.229 395 D CA -0.285 53.643 54.000 -0.121 0.000 0.808 395 D CB 1.170 41.945 40.800 -0.042 0.000 1.448 395 D HN 0.441 nan 8.370 nan 0.000 0.433 396 Y N -0.351 119.964 120.300 0.025 0.000 2.596 396 Y HA 0.508 5.058 4.550 -0.000 0.000 0.326 396 Y C 0.720 176.628 175.900 0.014 0.000 1.167 396 Y CA -0.859 57.282 58.100 0.070 0.000 1.246 396 Y CB 0.426 39.019 38.460 0.222 0.000 1.347 396 Y HN 0.252 nan 8.280 nan 0.000 0.515 397 N N 0.538 119.249 118.700 0.018 0.000 2.708 397 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 397 N C 0.672 175.854 175.510 -0.547 0.000 1.097 397 N CA 1.206 54.110 53.050 -0.242 0.000 0.710 397 N CB -0.703 37.956 38.487 0.287 0.000 1.032 397 N HN 0.912 nan 8.380 nan 0.000 0.551 398 E N -0.375 119.429 120.200 -0.661 0.000 2.511 398 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 398 E C 0.827 177.303 176.600 -0.206 0.000 1.066 398 E CA 0.755 56.985 56.400 -0.283 0.000 0.871 398 E CB -0.357 29.298 29.700 -0.075 0.000 0.863 398 E HN 0.748 nan 8.360 nan 0.000 0.520 399 Y N -2.723 117.585 120.300 0.015 0.000 2.481 399 Y HA 0.369 4.918 4.550 -0.000 0.000 0.247 399 Y C 0.293 176.133 175.900 -0.100 0.000 1.151 399 Y CA -1.814 56.237 58.100 -0.081 0.000 1.238 399 Y CB -0.531 37.879 38.460 -0.083 0.000 1.179 399 Y HN -0.058 nan 8.280 nan 0.000 0.524 400 W N 4.911 125.972 121.300 -0.398 0.000 2.437 400 W HA 0.302 4.962 4.660 -0.000 0.000 0.312 400 W C 0.387 176.748 176.519 -0.263 0.000 1.242 400 W CA -1.012 56.105 57.345 -0.379 0.000 1.340 400 W CB 0.589 29.833 29.460 -0.360 0.000 1.327 400 W HN 0.137 nan 8.180 nan 0.000 0.476 401 D N 2.284 122.746 120.400 0.103 0.000 2.303 401 D HA -0.397 4.243 4.640 -0.000 0.000 0.190 401 D C 2.004 178.194 176.300 -0.183 0.000 1.011 401 D CA 2.999 56.977 54.000 -0.037 0.000 0.860 401 D CB -0.733 40.094 40.800 0.045 0.000 0.961 401 D HN 0.781 nan 8.370 nan 0.000 0.453 402 H N 0.036 118.931 119.070 -0.292 0.000 2.387 402 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 402 H C 1.900 177.031 175.328 -0.328 0.000 1.090 402 H CA 1.971 57.820 56.048 -0.332 0.000 1.332 402 H CB -0.138 29.364 29.762 -0.433 0.000 1.386 402 H HN 0.115 nan 8.280 nan 0.000 0.516 403 K N 0.480 120.104 120.400 -1.294 0.000 2.044 403 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 403 K C 2.582 178.972 176.600 -0.351 0.000 1.049 403 K CA 0.626 56.423 56.287 -0.816 0.000 0.945 403 K CB -0.046 31.968 32.500 -0.810 0.000 0.724 403 K HN 0.271 nan 8.250 nan 0.000 0.440 404 R N 0.828 121.167 120.500 -0.269 0.000 2.096 404 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 404 R C 1.187 177.425 176.300 -0.103 0.000 1.139 404 R CA 2.308 58.341 56.100 -0.112 0.000 0.952 404 R CB -0.272 29.937 30.300 -0.151 0.000 0.854 404 R HN 0.228 nan 8.270 nan 0.000 0.436 405 D N -0.035 120.274 120.400 -0.151 0.000 2.144 405 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 405 D C 1.890 178.124 176.300 -0.110 0.000 0.978 405 D CA 1.056 54.981 54.000 -0.124 0.000 0.833 405 D CB -0.626 40.103 40.800 -0.118 0.000 0.961 405 D HN 0.289 nan 8.370 nan 0.000 0.470 406 C N 0.303 119.525 119.300 -0.130 0.000 2.462 406 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 406 C C 2.778 177.682 174.990 -0.144 0.000 1.253 406 C CA 0.108 59.048 59.018 -0.130 0.000 1.713 406 C CB -1.167 26.496 27.740 -0.129 0.000 2.049 406 C HN 0.238 nan 8.230 nan 0.000 0.477 407 I N 1.716 122.216 120.570 -0.118 0.000 2.151 407 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 407 I C 2.807 178.868 176.117 -0.093 0.000 1.080 407 I CA 2.002 63.225 61.300 -0.129 0.000 1.339 407 I CB -0.523 37.481 38.000 0.007 0.000 1.039 407 I HN 0.439 nan 8.210 nan 0.000 0.409 408 A N -0.630 122.233 122.820 0.072 0.000 1.969 408 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 408 A C 2.463 180.017 177.584 -0.049 0.000 1.169 408 A CA 1.998 54.096 52.037 0.101 0.000 0.635 408 A CB -0.672 18.361 19.000 0.055 0.000 0.810 408 A HN 0.424 nan 8.150 nan 0.000 0.445 409 S N -0.337 115.306 115.700 -0.094 0.000 2.355 409 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 409 S C 1.931 176.433 174.600 -0.163 0.000 1.031 409 S CA 1.278 59.408 58.200 -0.117 0.000 0.993 409 S CB -0.490 62.642 63.200 -0.114 0.000 0.859 409 S HN 0.475 nan 8.310 nan 0.000 0.453 410 I N 1.113 121.546 120.570 -0.229 0.000 2.127 410 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 410 I C 2.558 178.473 176.117 -0.338 0.000 1.075 410 I CA 1.338 62.446 61.300 -0.320 0.000 1.334 410 I CB -0.477 37.242 38.000 -0.467 0.000 1.040 410 I HN 0.432 nan 8.210 nan 0.000 0.405 411 C N 0.470 119.572 119.300 -0.331 0.000 2.440 411 C HA -0.063 4.397 4.460 -0.000 0.000 0.278 411 C C 3.157 178.051 174.990 -0.160 0.000 1.295 411 C CA 0.594 59.440 59.018 -0.287 0.000 1.738 411 C CB -1.307 26.286 27.740 -0.246 0.000 1.987 411 C HN 0.601 nan 8.230 nan 0.000 0.492 412 A N 1.115 123.872 122.820 -0.104 0.000 1.883 412 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 412 A C 2.141 179.708 177.584 -0.028 0.000 1.186 412 A CA 2.115 54.136 52.037 -0.027 0.000 0.624 412 A CB -0.831 18.148 19.000 -0.034 0.000 0.822 412 A HN 0.704 nan 8.150 nan 0.000 0.444 413 N N 0.066 118.705 118.700 -0.103 0.000 2.084 413 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 413 N C 1.814 177.232 175.510 -0.152 0.000 1.030 413 N CA 1.681 54.657 53.050 -0.122 0.000 0.849 413 N CB -0.248 38.151 38.487 -0.146 0.000 1.012 413 N HN 0.506 nan 8.380 nan 0.000 0.423 414 L N -0.103 120.989 121.223 -0.219 0.000 2.046 414 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 414 L C 2.535 179.288 176.870 -0.194 0.000 1.077 414 L CA 1.273 55.944 54.840 -0.283 0.000 0.747 414 L CB -0.768 40.969 42.059 -0.537 0.000 0.896 414 L HN 0.239 nan 8.230 nan 0.000 0.432 415 Y N 1.360 121.514 120.300 -0.243 0.000 2.128 415 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 415 Y C 2.185 178.008 175.900 -0.129 0.000 1.154 415 Y CA 2.065 60.058 58.100 -0.178 0.000 1.149 415 Y CB -0.524 37.843 38.460 -0.154 0.000 0.976 415 Y HN 0.209 nan 8.280 nan 0.000 0.505 416 N N -0.256 118.301 118.700 -0.239 0.000 2.396 416 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 416 N C 1.238 176.601 175.510 -0.245 0.000 1.028 416 N CA 0.846 53.722 53.050 -0.290 0.000 0.893 416 N CB -0.085 38.331 38.487 -0.118 0.000 0.967 416 N HN 0.312 nan 8.380 nan 0.000 0.440 417 K N -0.189 120.089 120.400 -0.204 0.000 2.487 417 K HA 0.117 4.437 4.320 -0.000 0.000 0.192 417 K C 0.724 177.221 176.600 -0.172 0.000 1.027 417 K CA 0.258 56.445 56.287 -0.166 0.000 1.054 417 K CB 0.385 32.801 32.500 -0.140 0.000 0.824 417 K HN 0.211 nan 8.250 nan 0.000 0.510 418 G N 1.193 109.854 108.800 -0.233 0.000 2.143 418 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.248 418 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.248 418 G C 0.534 175.365 174.900 -0.114 0.000 0.991 418 G CA 0.155 45.137 45.100 -0.196 0.000 0.689 418 G HN 0.284 nan 8.290 nan 0.000 0.522 419 L N -1.250 119.908 121.223 -0.109 0.000 2.515 419 L HA 0.531 4.871 4.340 -0.000 0.000 0.223 419 L C 1.141 178.041 176.870 0.050 0.000 1.079 419 L CA 0.252 55.079 54.840 -0.023 0.000 0.857 419 L CB 0.407 42.437 42.059 -0.048 0.000 1.050 419 L HN 0.350 nan 8.230 nan 0.000 0.476 420 L N -1.363 119.820 121.223 -0.067 0.000 2.381 420 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 420 L C -0.192 176.692 176.870 0.022 0.000 0.997 420 L CA -0.343 54.454 54.840 -0.071 0.000 0.818 420 L CB 1.976 43.809 42.059 -0.376 0.000 1.310 420 L HN -0.130 nan 8.230 nan 0.000 0.416 421 D N 2.782 123.145 120.400 -0.062 0.000 2.379 421 D HA 0.286 4.926 4.640 -0.000 0.000 0.218 421 D C 0.436 176.521 176.300 -0.359 0.000 1.006 421 D CA 0.725 54.660 54.000 -0.109 0.000 0.893 421 D CB 1.325 42.088 40.800 -0.061 0.000 1.019 421 D HN 0.667 nan 8.370 nan 0.000 0.503 422 G N -0.164 108.166 108.800 -0.783 0.000 2.608 422 G HA2 0.447 4.407 3.960 -0.000 0.000 0.291 422 G HA3 0.447 4.407 3.960 -0.000 0.000 0.291 422 G C -1.563 172.989 174.900 -0.580 0.000 1.425 422 G CA -0.482 44.133 45.100 -0.808 0.000 0.787 422 G HN -0.086 nan 8.290 nan 0.000 0.484 423 V N 0.221 120.022 119.914 -0.189 0.000 2.427 423 V HA 0.676 4.796 4.120 -0.000 0.000 0.286 423 V C 0.932 177.093 176.094 0.112 0.000 1.034 423 V CA -0.091 62.142 62.300 -0.111 0.000 0.893 423 V CB 1.460 33.002 31.823 -0.468 0.000 0.982 423 V HN 1.067 nan 8.190 nan 0.000 0.452 424 G N 4.941 113.820 108.800 0.133 0.000 2.327 424 G HA2 0.521 4.481 3.960 -0.000 0.000 0.302 424 G HA3 0.521 4.481 3.960 -0.000 0.000 0.302 424 G C -0.263 174.563 174.900 -0.123 0.000 1.113 424 G CA -0.622 44.484 45.100 0.010 0.000 0.921 424 G HN 0.637 nan 8.290 nan 0.000 0.425 425 M N 3.114 122.644 119.600 -0.117 0.000 2.151 425 M HA 0.148 4.628 4.480 -0.000 0.000 0.349 425 M C 1.281 177.534 176.300 -0.079 0.000 1.284 425 M CA -0.183 55.066 55.300 -0.084 0.000 1.173 425 M CB 1.515 34.090 32.600 -0.042 0.000 1.469 425 M HN 0.617 nan 8.290 nan 0.000 0.439 426 Q N 0.957 120.694 119.800 -0.105 0.000 2.181 426 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 426 Q C 0.421 176.242 176.000 -0.299 0.000 0.980 426 Q CA 1.058 56.712 55.803 -0.248 0.000 0.862 426 Q CB 0.036 28.674 28.738 -0.168 0.000 0.905 426 Q HN 0.910 nan 8.270 nan 0.000 0.429 427 S N 0.485 116.199 115.700 0.022 0.000 3.706 427 S HA -0.125 4.345 4.470 -0.000 0.000 0.363 427 S C -0.640 173.958 174.600 -0.003 0.000 0.999 427 S CA 0.147 58.452 58.200 0.173 0.000 1.143 427 S CB -1.651 61.641 63.200 0.153 0.000 0.902 427 S HN 0.433 nan 8.310 nan 0.000 0.476 428 H N 1.067 120.305 119.070 0.280 0.000 3.216 428 H HA 0.416 4.972 4.556 -0.000 0.000 0.263 428 H C 0.877 176.371 175.328 0.277 0.000 1.601 428 H CA 0.382 56.593 56.048 0.272 0.000 1.509 428 H CB -0.562 29.392 29.762 0.321 0.000 1.759 428 H HN 0.734 nan 8.280 nan 0.000 0.533 429 I N -0.398 120.296 120.570 0.207 0.000 3.133 429 I HA 0.468 4.638 4.170 -0.000 0.000 0.311 429 I C 0.207 176.321 176.117 -0.004 0.000 1.072 429 I CA -1.342 60.002 61.300 0.074 0.000 1.015 429 I CB 2.014 39.923 38.000 -0.152 0.000 1.233 429 I HN 0.136 nan 8.210 nan 0.000 0.473 430 N N 1.598 120.252 118.700 -0.077 0.000 2.671 430 N HA 0.452 5.192 4.740 -0.000 0.000 0.303 430 N C 0.046 175.347 175.510 -0.348 0.000 1.277 430 N CA -0.466 52.503 53.050 -0.135 0.000 0.933 430 N CB 1.184 39.647 38.487 -0.040 0.000 1.190 430 N HN 0.794 nan 8.380 nan 0.000 0.600 431 A N -1.341 121.138 122.820 -0.568 0.000 2.276 431 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 431 A C 0.120 177.192 177.584 -0.854 0.000 1.230 431 A CA 0.063 51.721 52.037 -0.630 0.000 0.844 431 A CB -0.858 17.892 19.000 -0.416 0.000 0.860 431 A HN 0.654 nan 8.150 nan 0.000 0.486 432 D N -0.103 119.739 120.400 -0.930 0.000 2.249 432 D HA 0.265 4.905 4.640 -0.000 0.000 0.246 432 D C 1.131 177.254 176.300 -0.295 0.000 1.114 432 D CA -0.399 53.236 54.000 -0.609 0.000 0.854 432 D CB 0.612 41.176 40.800 -0.392 0.000 1.132 432 D HN 0.033 nan 8.370 nan 0.000 0.461 433 M N 1.992 121.480 119.600 -0.187 0.000 2.374 433 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 433 M C 0.675 176.926 176.300 -0.081 0.000 1.067 433 M CA 0.675 55.902 55.300 -0.123 0.000 1.103 433 M CB -0.785 31.770 32.600 -0.075 0.000 1.402 433 M HN 0.291 nan 8.290 nan 0.000 0.444 434 N N -0.014 118.654 118.700 -0.054 0.000 2.485 434 N HA 0.552 5.292 4.740 -0.000 0.000 0.280 434 N C 0.398 175.908 175.510 -0.001 0.000 1.205 434 N CA 1.074 54.116 53.050 -0.013 0.000 0.959 434 N CB 1.366 39.865 38.487 0.020 0.000 1.206 434 N HN 0.347 nan 8.380 nan 0.000 0.545 435 G N 0.772 109.589 108.800 0.028 0.000 2.527 435 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.227 435 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.227 435 G C 0.572 175.525 174.900 0.088 0.000 1.291 435 G CA 0.138 45.283 45.100 0.075 0.000 0.904 435 G HN 0.525 nan 8.290 nan 0.000 0.577 436 F N 2.170 122.105 119.950 -0.025 0.000 2.095 436 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 436 F C 2.668 178.471 175.800 0.005 0.000 1.104 436 F CA 2.906 60.896 58.000 -0.016 0.000 1.232 436 F CB -0.081 38.881 39.000 -0.063 0.000 0.987 436 F HN 0.855 nan 8.300 nan 0.000 0.475 437 S N -0.567 115.142 115.700 0.015 0.000 2.562 437 S HA 0.459 4.929 4.470 -0.000 0.000 0.246 437 S C 0.622 175.026 174.600 -0.327 0.000 1.056 437 S CA -0.225 57.713 58.200 -0.436 0.000 1.042 437 S CB -0.479 62.478 63.200 -0.404 0.000 0.822 437 S HN 0.369 nan 8.310 nan 0.000 0.465 438 G N 1.079 109.776 108.800 -0.172 0.000 2.634 438 G HA2 0.417 4.377 3.960 -0.000 0.000 0.255 438 G HA3 0.417 4.377 3.960 -0.000 0.000 0.255 438 G C 0.721 175.554 174.900 -0.110 0.000 1.205 438 G CA -0.605 44.416 45.100 -0.132 0.000 0.884 438 G HN 0.294 nan 8.290 nan 0.000 0.549 439 I N -0.359 120.159 120.570 -0.088 0.000 2.361 439 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 439 I C 2.718 178.845 176.117 0.017 0.000 1.133 439 I CA 1.459 62.736 61.300 -0.039 0.000 1.413 439 I CB -0.436 37.536 38.000 -0.047 0.000 1.073 439 I HN 0.679 nan 8.210 nan 0.000 0.424 440 Q N -0.112 119.687 119.800 -0.002 0.000 2.020 440 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 440 Q C 2.054 178.056 176.000 0.004 0.000 0.982 440 Q CA 1.842 57.647 55.803 0.004 0.000 0.838 440 Q CB -0.265 28.472 28.738 -0.001 0.000 0.899 440 Q HN 0.486 nan 8.270 nan 0.000 0.423 441 N N -0.138 118.559 118.700 -0.005 0.000 2.120 441 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 441 N C 1.499 177.022 175.510 0.022 0.000 1.024 441 N CA 1.149 54.198 53.050 -0.002 0.000 0.852 441 N CB -0.432 38.040 38.487 -0.024 0.000 1.003 441 N HN 0.286 nan 8.380 nan 0.000 0.424 442 Y N 1.790 122.017 120.300 -0.122 0.000 2.114 442 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 442 Y C 2.160 178.039 175.900 -0.035 0.000 1.143 442 Y CA 1.714 59.753 58.100 -0.102 0.000 1.135 442 Y CB -0.008 38.331 38.460 -0.202 0.000 0.980 442 Y HN -0.036 nan 8.280 nan 0.000 0.499 443 K N -0.322 120.133 120.400 0.091 0.000 2.097 443 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 443 K C 2.307 178.870 176.600 -0.061 0.000 1.049 443 K CA 0.969 57.270 56.287 0.025 0.000 0.933 443 K CB -0.361 32.171 32.500 0.053 0.000 0.717 443 K HN 0.397 nan 8.250 nan 0.000 0.442 444 A N 1.596 124.376 122.820 -0.066 0.000 1.908 444 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 444 A C 2.370 179.838 177.584 -0.194 0.000 1.181 444 A CA 2.016 53.992 52.037 -0.103 0.000 0.627 444 A CB -0.709 18.244 19.000 -0.079 0.000 0.818 444 A HN 0.347 nan 8.150 nan 0.000 0.445 445 A N -0.578 122.103 122.820 -0.231 0.000 1.873 445 A HA 0.015 4.334 4.320 -0.000 0.000 0.215 445 A C 2.115 179.441 177.584 -0.431 0.000 1.186 445 A CA 1.694 53.486 52.037 -0.408 0.000 0.616 445 A CB -0.719 18.138 19.000 -0.239 0.000 0.823 445 A HN 0.693 nan 8.150 nan 0.000 0.442 446 L N -0.239 120.824 121.223 -0.266 0.000 1.990 446 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 446 L C 2.472 179.287 176.870 -0.092 0.000 1.072 446 L CA 2.914 57.675 54.840 -0.132 0.000 0.755 446 L CB -1.063 40.917 42.059 -0.132 0.000 0.889 446 L HN 0.496 nan 8.230 nan 0.000 0.432 447 Q N -0.077 119.656 119.800 -0.112 0.000 2.096 447 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 447 Q C 2.384 178.308 176.000 -0.127 0.000 0.982 447 Q CA 2.180 57.931 55.803 -0.086 0.000 0.850 447 Q CB -0.396 28.301 28.738 -0.069 0.000 0.901 447 Q HN 0.541 nan 8.270 nan 0.000 0.422 448 K N -1.136 119.123 120.400 -0.235 0.000 2.097 448 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 448 K C 1.712 178.163 176.600 -0.249 0.000 1.049 448 K CA 1.376 57.493 56.287 -0.284 0.000 0.933 448 K CB -0.143 32.112 32.500 -0.408 0.000 0.717 448 K HN 0.279 nan 8.250 nan 0.000 0.442 449 Y N 0.980 121.216 120.300 -0.107 0.000 2.220 449 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 449 Y C 2.244 178.066 175.900 -0.130 0.000 1.129 449 Y CA 0.431 58.459 58.100 -0.120 0.000 1.161 449 Y CB -0.314 38.081 38.460 -0.109 0.000 0.997 449 Y HN 0.000 nan 8.280 nan 0.000 0.522 450 I N 0.485 121.080 120.570 0.042 0.000 2.208 450 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 450 I C 1.504 177.589 176.117 -0.053 0.000 1.097 450 I CA 1.393 62.687 61.300 -0.011 0.000 1.363 450 I CB -1.064 36.939 38.000 0.005 0.000 1.051 450 I HN 0.293 nan 8.210 nan 0.000 0.413 451 N N 0.966 119.633 118.700 -0.056 0.000 2.443 451 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 451 N C 1.824 177.288 175.510 -0.076 0.000 1.037 451 N CA 0.747 53.760 53.050 -0.061 0.000 0.896 451 N CB -0.294 38.156 38.487 -0.062 0.000 0.959 451 N HN 0.422 nan 8.380 nan 0.000 0.442 452 I N -0.432 120.074 120.570 -0.106 0.000 2.361 452 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 452 I C 1.759 177.724 176.117 -0.253 0.000 1.133 452 I CA 1.302 62.511 61.300 -0.152 0.000 1.413 452 I CB -0.165 37.722 38.000 -0.187 0.000 1.073 452 I HN 0.288 nan 8.210 nan 0.000 0.424 453 G N -0.096 108.520 108.800 -0.306 0.000 2.253 453 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 453 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 453 G C 0.521 175.075 174.900 -0.577 0.000 0.997 453 G CA -0.070 44.844 45.100 -0.311 0.000 0.640 453 G HN 0.493 nan 8.290 nan 0.000 0.496 454 C N 0.636 119.391 119.300 -0.910 0.000 2.480 454 C HA 0.795 5.255 4.460 -0.000 0.000 0.344 454 C C 0.528 175.366 174.990 -0.253 0.000 1.380 454 C CA -0.989 57.626 59.018 -0.672 0.000 2.386 454 C CB 0.833 28.163 27.740 -0.683 0.000 2.210 454 C HN 0.365 nan 8.230 nan 0.000 0.640 455 D N -0.491 119.829 120.400 -0.133 0.000 2.423 455 D HA 0.634 5.273 4.640 -0.000 0.000 0.255 455 D C -0.423 175.910 176.300 0.055 0.000 1.174 455 D CA -0.111 53.896 54.000 0.013 0.000 1.008 455 D CB 1.467 42.344 40.800 0.128 0.000 1.101 455 D HN 0.502 nan 8.370 nan 0.000 0.516 456 V N 0.551 120.547 119.914 0.137 0.000 2.823 456 V HA 0.331 4.451 4.120 -0.000 0.000 0.312 456 V C -0.549 175.638 176.094 0.154 0.000 1.072 456 V CA -0.674 61.718 62.300 0.153 0.000 0.937 456 V CB 2.052 33.914 31.823 0.065 0.000 1.013 456 V HN 0.355 nan 8.190 nan 0.000 0.430 457 Q N 3.028 122.885 119.800 0.096 0.000 2.356 457 Q HA 0.602 4.941 4.340 -0.000 0.000 0.270 457 Q C -1.206 174.709 176.000 -0.142 0.000 1.058 457 Q CA -0.617 55.112 55.803 -0.124 0.000 0.802 457 Q CB 3.047 31.544 28.738 -0.402 0.000 1.303 457 Q HN 0.632 nan 8.270 nan 0.000 0.444 458 I N 2.421 122.882 120.570 -0.182 0.000 2.291 458 I HA 0.060 4.229 4.170 -0.000 0.000 0.292 458 I C 1.209 177.224 176.117 -0.169 0.000 1.064 458 I CA 0.120 61.325 61.300 -0.159 0.000 1.269 458 I CB 0.833 38.715 38.000 -0.197 0.000 1.418 458 I HN 0.814 nan 8.210 nan 0.000 0.485 459 T N 0.804 115.249 114.554 -0.181 0.000 3.040 459 T HA 0.159 4.509 4.350 -0.000 0.000 0.252 459 T C 0.864 175.462 174.700 -0.170 0.000 1.064 459 T CA 0.310 62.291 62.100 -0.199 0.000 1.110 459 T CB 0.114 68.821 68.868 -0.269 0.000 0.921 459 T HN 0.565 nan 8.240 nan 0.000 0.480 460 E N 0.915 120.953 120.200 -0.271 0.000 3.521 460 E HA 0.299 4.648 4.350 -0.000 0.000 0.183 460 E C -1.005 175.457 176.600 -0.230 0.000 0.981 460 E CA -0.501 55.713 56.400 -0.310 0.000 1.349 460 E CB 0.682 29.767 29.700 -1.025 0.000 1.102 460 E HN 0.200 nan 8.360 nan 0.000 0.449 461 L N 3.158 124.346 121.223 -0.058 0.000 2.584 461 L HA 0.046 4.385 4.340 -0.000 0.000 0.272 461 L C -0.552 176.421 176.870 0.171 0.000 1.195 461 L CA 0.706 55.542 54.840 -0.006 0.000 0.920 461 L CB -0.082 41.996 42.059 0.032 0.000 1.173 461 L HN 0.135 nan 8.230 nan 0.000 0.489 462 D N 4.390 124.885 120.400 0.158 0.000 2.661 462 D HA 0.480 5.120 4.640 -0.000 0.000 0.228 462 D C -0.789 175.559 176.300 0.080 0.000 1.183 462 D CA -0.402 53.757 54.000 0.266 0.000 0.844 462 D CB 0.910 41.990 40.800 0.467 0.000 1.555 462 D HN 0.392 nan 8.370 nan 0.000 0.453 463 I N 0.918 121.509 120.570 0.035 0.000 2.563 463 I HA 0.205 4.375 4.170 -0.000 0.000 0.276 463 I C -0.109 176.021 176.117 0.021 0.000 1.074 463 I CA -0.751 60.480 61.300 -0.115 0.000 1.124 463 I CB 1.517 39.239 38.000 -0.463 0.000 1.225 463 I HN 0.340 nan 8.210 nan 0.000 0.482 464 S N 2.819 118.544 115.700 0.042 0.000 2.533 464 S HA 0.054 4.524 4.470 -0.000 0.000 0.282 464 S C 1.529 176.209 174.600 0.133 0.000 1.304 464 S CA -0.057 58.193 58.200 0.082 0.000 1.063 464 S CB 0.673 63.913 63.200 0.067 0.000 0.881 464 S HN 0.760 nan 8.310 nan 0.000 0.493 465 T N 1.387 116.042 114.554 0.168 0.000 3.118 465 T HA 0.151 4.500 4.350 -0.000 0.000 0.260 465 T C 0.216 175.079 174.700 0.272 0.000 1.139 465 T CA 0.454 62.716 62.100 0.270 0.000 1.085 465 T CB -0.666 68.304 68.868 0.170 0.000 0.934 465 T HN 0.880 nan 8.240 nan 0.000 0.518 466 E N 1.536 121.841 120.200 0.175 0.000 2.246 466 E HA -0.218 4.132 4.350 -0.000 0.000 0.211 466 E C -0.113 176.487 176.600 -0.001 0.000 1.278 466 E CA 0.224 56.671 56.400 0.079 0.000 0.694 466 E CB -1.915 27.848 29.700 0.104 0.000 1.166 466 E HN 0.527 nan 8.360 nan 0.000 0.370 467 N N -0.886 117.818 118.700 0.006 0.000 2.740 467 N HA -0.247 4.493 4.740 -0.000 0.000 0.248 467 N C 0.658 176.154 175.510 -0.022 0.000 1.062 467 N CA 2.521 55.563 53.050 -0.013 0.000 0.704 467 N CB -1.302 37.167 38.487 -0.030 0.000 0.968 467 N HN 1.020 nan 8.380 nan 0.000 0.547 468 G N -0.696 108.103 108.800 -0.003 0.000 2.176 468 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.253 468 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.253 468 G C 0.825 175.684 174.900 -0.069 0.000 0.979 468 G CA 1.104 46.197 45.100 -0.012 0.000 0.641 468 G HN 0.690 nan 8.290 nan 0.000 0.530 469 K N -0.696 119.609 120.400 -0.158 0.000 2.097 469 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 469 K C 0.410 176.722 176.600 -0.481 0.000 1.049 469 K CA 0.905 56.964 56.287 -0.380 0.000 0.933 469 K CB -0.110 32.041 32.500 -0.581 0.000 0.717 469 K HN 0.321 nan 8.250 nan 0.000 0.442 470 F N 0.456 120.406 119.950 0.001 0.000 2.425 470 F HA 0.232 4.759 4.527 -0.000 0.000 0.331 470 F C 0.669 176.475 175.800 0.011 0.000 1.085 470 F CA -1.016 56.987 58.000 0.004 0.000 1.028 470 F CB 1.497 40.498 39.000 0.003 0.000 1.177 470 F HN -0.130 nan 8.300 nan 0.000 0.487 471 S N 2.099 117.925 115.700 0.211 0.000 2.600 471 S HA 0.250 4.720 4.470 -0.000 0.000 0.265 471 S C 1.101 175.771 174.600 0.117 0.000 1.325 471 S CA -0.607 57.667 58.200 0.123 0.000 1.002 471 S CB 0.517 63.773 63.200 0.093 0.000 0.921 471 S HN 0.692 nan 8.310 nan 0.000 0.554 472 L N 1.357 122.630 121.223 0.083 0.000 2.217 472 L HA -0.041 4.298 4.340 -0.000 0.000 0.211 472 L C 2.722 179.631 176.870 0.064 0.000 1.107 472 L CA 0.955 55.840 54.840 0.075 0.000 0.783 472 L CB -0.546 41.546 42.059 0.054 0.000 0.919 472 L HN 0.699 nan 8.230 nan 0.000 0.442 473 Q N 0.201 120.034 119.800 0.055 0.000 2.137 473 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 473 Q C 2.134 178.160 176.000 0.043 0.000 0.960 473 Q CA 1.452 57.280 55.803 0.042 0.000 0.847 473 Q CB 0.011 28.769 28.738 0.034 0.000 0.915 473 Q HN 0.425 nan 8.270 nan 0.000 0.448 474 Q N -0.322 119.511 119.800 0.055 0.000 2.061 474 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 474 Q C 2.051 178.048 176.000 -0.004 0.000 0.984 474 Q CA 1.775 57.596 55.803 0.031 0.000 0.846 474 Q CB -0.166 28.620 28.738 0.081 0.000 0.902 474 Q HN 0.518 nan 8.270 nan 0.000 0.421 475 Q N 0.187 120.010 119.800 0.039 0.000 2.084 475 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 475 Q C 2.019 178.103 176.000 0.139 0.000 0.978 475 Q CA 1.421 57.261 55.803 0.063 0.000 0.844 475 Q CB -0.180 28.639 28.738 0.135 0.000 0.898 475 Q HN 0.382 nan 8.270 nan 0.000 0.426 476 A N 1.031 123.922 122.820 0.117 0.000 1.908 476 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 476 A C 1.675 179.311 177.584 0.087 0.000 1.181 476 A CA 1.874 53.975 52.037 0.107 0.000 0.627 476 A CB -0.644 18.380 19.000 0.041 0.000 0.818 476 A HN 0.496 nan 8.150 nan 0.000 0.445 477 D N -0.350 120.074 120.400 0.040 0.000 2.144 477 D HA -0.097 4.542 4.640 -0.000 0.000 0.200 477 D C 1.930 178.222 176.300 -0.013 0.000 0.978 477 D CA 0.969 54.976 54.000 0.011 0.000 0.833 477 D CB -0.156 40.640 40.800 -0.006 0.000 0.961 477 D HN 0.242 nan 8.370 nan 0.000 0.470 478 K N -0.002 120.362 120.400 -0.059 0.000 2.057 478 K HA -0.107 4.212 4.320 -0.000 0.000 0.206 478 K C 2.253 178.778 176.600 -0.125 0.000 1.050 478 K CA 0.637 56.831 56.287 -0.155 0.000 0.935 478 K CB -0.573 31.760 32.500 -0.278 0.000 0.715 478 K HN 0.327 nan 8.250 nan 0.000 0.439 479 Y N 1.327 121.609 120.300 -0.030 0.000 2.128 479 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 479 Y C 2.666 178.640 175.900 0.124 0.000 1.154 479 Y CA 1.683 59.819 58.100 0.060 0.000 1.149 479 Y CB -0.007 38.476 38.460 0.038 0.000 0.976 479 Y HN 0.047 nan 8.280 nan 0.000 0.505 480 K N -0.063 120.461 120.400 0.206 0.000 2.057 480 K HA -0.203 4.116 4.320 -0.000 0.000 0.207 480 K C 2.260 178.942 176.600 0.137 0.000 1.049 480 K CA 1.044 57.416 56.287 0.142 0.000 0.931 480 K CB -0.291 32.247 32.500 0.064 0.000 0.714 480 K HN 0.295 nan 8.250 nan 0.000 0.440 481 A N 0.489 123.346 122.820 0.062 0.000 1.908 481 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 481 A C 2.215 179.808 177.584 0.014 0.000 1.181 481 A CA 1.690 53.738 52.037 0.018 0.000 0.627 481 A CB -0.609 18.362 19.000 -0.048 0.000 0.818 481 A HN 0.161 nan 8.150 nan 0.000 0.445 482 V N -1.537 118.352 119.914 -0.043 0.000 2.307 482 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 482 V C 2.297 178.392 176.094 0.001 0.000 1.045 482 V CA 1.976 64.195 62.300 -0.134 0.000 1.024 482 V CB -0.950 30.661 31.823 -0.354 0.000 0.651 482 V HN 0.566 nan 8.190 nan 0.000 0.449 483 F N 0.014 119.974 119.950 0.017 0.000 2.134 483 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 483 F C 2.653 178.551 175.800 0.163 0.000 1.097 483 F CA 1.973 60.023 58.000 0.083 0.000 1.264 483 F CB -0.330 38.730 39.000 0.101 0.000 1.001 483 F HN 0.125 nan 8.300 nan 0.000 0.479 484 Q N 0.653 120.629 119.800 0.294 0.000 2.084 484 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 484 Q C 2.211 178.312 176.000 0.168 0.000 0.978 484 Q CA 1.875 57.800 55.803 0.202 0.000 0.844 484 Q CB -0.552 28.267 28.738 0.135 0.000 0.898 484 Q HN 0.327 nan 8.270 nan 0.000 0.426 485 A N 0.267 123.170 122.820 0.139 0.000 1.917 485 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 485 A C 2.285 179.954 177.584 0.142 0.000 1.182 485 A CA 2.157 54.272 52.037 0.131 0.000 0.633 485 A CB -1.261 17.828 19.000 0.150 0.000 0.819 485 A HN 0.535 nan 8.150 nan 0.000 0.448 486 A N -0.765 122.133 122.820 0.130 0.000 1.898 486 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 486 A C 2.227 180.026 177.584 0.359 0.000 1.181 486 A CA 1.655 53.772 52.037 0.133 0.000 0.620 486 A CB -0.954 17.942 19.000 -0.173 0.000 0.819 486 A HN 0.406 nan 8.150 nan 0.000 0.442 487 V N 0.844 121.011 119.914 0.423 0.000 2.332 487 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 487 V C 2.194 178.461 176.094 0.288 0.000 1.055 487 V CA 2.424 64.936 62.300 0.355 0.000 1.038 487 V CB -0.866 31.032 31.823 0.125 0.000 0.651 487 V HN 0.504 nan 8.190 nan 0.000 0.450 488 D N -0.141 120.383 120.400 0.207 0.000 2.117 488 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 488 D C 2.140 178.535 176.300 0.158 0.000 0.987 488 D CA 1.085 55.181 54.000 0.160 0.000 0.829 488 D CB -0.245 40.626 40.800 0.118 0.000 0.961 488 D HN 0.247 nan 8.370 nan 0.000 0.460 489 I N 1.355 122.021 120.570 0.160 0.000 2.118 489 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 489 I C 1.770 177.984 176.117 0.161 0.000 1.070 489 I CA 1.312 62.694 61.300 0.136 0.000 1.327 489 I CB -1.059 37.014 38.000 0.123 0.000 1.034 489 I HN 0.006 nan 8.210 nan 0.000 0.405 490 N N 0.705 119.549 118.700 0.239 0.000 2.309 490 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 490 N C 1.830 177.449 175.510 0.182 0.000 1.018 490 N CA 0.888 54.081 53.050 0.238 0.000 0.876 490 N CB -0.252 38.455 38.487 0.367 0.000 0.972 490 N HN 0.372 nan 8.380 nan 0.000 0.434 491 R N -0.782 119.845 120.500 0.212 0.000 2.275 491 R HA 0.151 4.491 4.340 -0.000 0.000 0.199 491 R C 0.864 177.227 176.300 0.105 0.000 0.989 491 R CA 0.838 57.035 56.100 0.162 0.000 1.016 491 R CB 0.275 30.694 30.300 0.199 0.000 0.918 491 R HN 0.220 nan 8.270 nan 0.000 0.473 492 T N -1.014 113.600 114.554 0.100 0.000 3.114 492 T HA 0.018 4.367 4.350 -0.000 0.000 0.240 492 T C 0.590 175.324 174.700 0.056 0.000 0.983 492 T CA 0.487 62.629 62.100 0.071 0.000 1.151 492 T CB 0.596 69.504 68.868 0.068 0.000 0.974 492 T HN 0.197 nan 8.240 nan 0.000 0.442 493 S N 1.554 117.290 115.700 0.061 0.000 2.777 493 S HA 0.480 4.949 4.470 -0.000 0.000 0.140 493 S C -0.320 174.308 174.600 0.047 0.000 1.233 493 S CA -0.160 58.067 58.200 0.045 0.000 1.157 493 S CB -0.102 63.118 63.200 0.033 0.000 1.600 493 S HN 1.097 nan 8.310 nan 0.000 0.432 494 S N 0.892 116.623 115.700 0.052 0.000 3.740 494 S HA -0.066 4.404 4.470 -0.000 0.000 0.713 494 S C 0.061 174.682 174.600 0.033 0.000 0.505 494 S CA 0.764 58.991 58.200 0.045 0.000 1.448 494 S CB -2.027 61.200 63.200 0.044 0.000 0.874 494 S HN 1.459 nan 8.310 nan 0.000 1.048 495 K N 0.722 121.143 120.400 0.035 0.000 8.060 495 K HA -0.058 4.262 4.320 -0.000 0.000 0.188 495 K C 0.744 177.360 176.600 0.027 0.000 1.600 495 K CA 0.315 56.620 56.287 0.030 0.000 0.927 495 K CB -1.791 30.721 32.500 0.021 0.000 0.362 495 K HN 1.794 nan 8.250 nan 0.000 0.419 496 G N 2.543 111.345 108.800 0.003 0.000 2.432 496 G HA2 0.353 4.313 3.960 -0.000 0.000 0.239 496 G HA3 0.353 4.313 3.960 -0.000 0.000 0.239 496 G C -0.564 174.362 174.900 0.044 0.000 1.291 496 G CA 0.226 45.324 45.100 -0.003 0.000 0.863 496 G HN 0.179 nan 8.290 nan 0.000 0.560 497 K N 0.631 121.074 120.400 0.071 0.000 2.482 497 K HA 0.389 4.708 4.320 -0.000 0.000 0.257 497 K C -0.898 175.784 176.600 0.137 0.000 0.969 497 K CA -0.901 55.457 56.287 0.118 0.000 0.842 497 K CB 2.561 35.142 32.500 0.136 0.000 1.359 497 K HN 0.233 nan 8.250 nan 0.000 0.441 498 V N 2.280 122.296 119.914 0.169 0.000 2.408 498 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 498 V C 1.348 177.580 176.094 0.230 0.000 1.047 498 V CA 0.079 62.456 62.300 0.129 0.000 0.937 498 V CB 0.592 32.424 31.823 0.015 0.000 0.999 498 V HN 0.992 nan 8.190 nan 0.000 0.472 499 T N 0.958 115.628 114.554 0.193 0.000 3.023 499 T HA 0.604 4.954 4.350 -0.000 0.000 0.253 499 T C 0.340 175.209 174.700 0.282 0.000 1.038 499 T CA 0.442 62.706 62.100 0.273 0.000 0.962 499 T CB 0.495 69.524 68.868 0.269 0.000 1.018 499 T HN 0.968 nan 8.240 nan 0.000 0.521 500 A N 0.426 123.314 122.820 0.113 0.000 2.577 500 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 500 A C -1.533 175.916 177.584 -0.226 0.000 1.060 500 A CA -0.704 51.376 52.037 0.071 0.000 0.697 500 A CB 1.622 20.724 19.000 0.168 0.000 1.281 500 A HN 0.258 nan 8.150 nan 0.000 0.402 501 V N 1.068 120.812 119.914 -0.282 0.000 2.443 501 V HA 0.480 4.600 4.120 -0.000 0.000 0.293 501 V C -0.534 175.502 176.094 -0.096 0.000 1.021 501 V CA -0.506 61.539 62.300 -0.425 0.000 0.848 501 V CB 0.988 32.214 31.823 -0.995 0.000 0.998 501 V HN 1.035 nan 8.190 nan 0.000 0.424 502 C N 4.720 123.991 119.300 -0.048 0.000 2.455 502 C HA 0.761 5.220 4.460 -0.000 0.000 0.320 502 C C 0.209 175.264 174.990 0.108 0.000 1.226 502 C CA -0.967 58.089 59.018 0.065 0.000 1.569 502 C CB 1.390 29.158 27.740 0.048 0.000 2.200 502 C HN 0.775 nan 8.230 nan 0.000 0.491 503 V N 0.330 120.339 119.914 0.159 0.000 2.539 503 V HA 0.489 4.609 4.120 -0.000 0.000 0.292 503 V C -0.029 176.200 176.094 0.225 0.000 1.045 503 V CA -0.582 61.860 62.300 0.237 0.000 0.945 503 V CB 1.419 33.433 31.823 0.318 0.000 0.993 503 V HN 1.035 nan 8.190 nan 0.000 0.464 504 W N 5.162 126.499 121.300 0.061 0.000 1.518 504 W HA 0.575 5.235 4.660 -0.000 0.000 0.426 504 W C 0.467 177.032 176.519 0.076 0.000 0.675 504 W CA 0.573 57.939 57.345 0.035 0.000 1.936 504 W CB 0.083 29.612 29.460 0.115 0.000 1.749 504 W HN 1.243 nan 8.180 nan 0.000 0.247 505 G N 2.781 111.502 108.800 -0.131 0.000 2.317 505 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.445 505 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.445 505 G C -2.673 172.177 174.900 -0.083 0.000 1.486 505 G CA -0.751 44.263 45.100 -0.144 0.000 0.991 505 G HN -0.082 nan 8.290 nan 0.000 0.660 506 P HA 0.113 nan 4.420 nan 0.000 0.220 506 P C 0.469 177.848 177.300 0.130 0.000 1.154 506 P CA 1.312 64.397 63.100 -0.025 0.000 0.837 506 P CB 0.151 31.801 31.700 -0.083 0.000 0.815 507 N N -2.184 116.579 118.700 0.106 0.000 2.934 507 N HA 0.101 4.841 4.740 -0.000 0.000 0.253 507 N C -0.131 175.453 175.510 0.123 0.000 1.466 507 N CA -0.596 52.551 53.050 0.163 0.000 0.858 507 N CB -0.407 38.157 38.487 0.129 0.000 1.459 507 N HN -0.428 nan 8.380 nan 0.000 0.532 508 D N -0.364 120.111 120.400 0.125 0.000 2.351 508 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 508 D C 1.231 177.575 176.300 0.073 0.000 0.968 508 D CA 1.219 55.281 54.000 0.103 0.000 0.899 508 D CB -0.281 40.575 40.800 0.093 0.000 0.907 508 D HN 0.674 nan 8.370 nan 0.000 0.514 509 A N 0.064 122.917 122.820 0.056 0.000 2.238 509 A HA 0.013 4.333 4.320 -0.000 0.000 0.208 509 A C 0.842 178.443 177.584 0.028 0.000 1.177 509 A CA 0.221 52.279 52.037 0.034 0.000 0.804 509 A CB 0.143 19.154 19.000 0.018 0.000 0.823 509 A HN 0.043 nan 8.150 nan 0.000 0.482 510 N N 0.245 118.967 118.700 0.038 0.000 2.672 510 N HA 0.105 4.845 4.740 -0.000 0.000 0.295 510 N C -0.989 174.557 175.510 0.060 0.000 1.924 510 N CA 0.116 53.180 53.050 0.023 0.000 0.851 510 N CB 1.168 39.641 38.487 -0.024 0.000 1.281 510 N HN 0.203 nan 8.380 nan 0.000 0.494 511 T N -0.290 114.331 114.554 0.111 0.000 2.861 511 T HA 0.250 4.600 4.350 -0.000 0.000 0.287 511 T C 0.984 175.835 174.700 0.251 0.000 1.003 511 T CA -0.712 61.515 62.100 0.213 0.000 0.977 511 T CB 0.720 69.710 68.868 0.203 0.000 0.996 511 T HN 0.362 nan 8.240 nan 0.000 0.448 512 W N 5.612 126.978 121.300 0.110 0.000 2.611 512 W HA 0.072 4.732 4.660 -0.000 0.000 0.251 512 W C 0.507 177.075 176.519 0.082 0.000 1.265 512 W CA 0.288 57.700 57.345 0.111 0.000 1.295 512 W CB -1.111 28.461 29.460 0.187 0.000 1.129 512 W HN 0.595 nan 8.180 nan 0.000 0.630 513 L N 1.572 122.545 121.223 -0.417 0.000 2.492 513 L HA 0.313 4.653 4.340 -0.000 0.000 0.223 513 L C 1.158 177.912 176.870 -0.193 0.000 1.132 513 L CA 0.832 55.384 54.840 -0.479 0.000 0.850 513 L CB -1.192 40.644 42.059 -0.372 0.000 0.966 513 L HN 0.089 nan 8.230 nan 0.000 0.454 514 G N -0.571 108.184 108.800 -0.074 0.000 2.879 514 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 514 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 514 G C 0.390 175.289 174.900 -0.000 0.000 1.115 514 G CA -0.217 44.867 45.100 -0.027 0.000 0.770 514 G HN 0.008 nan 8.290 nan 0.000 0.601 515 S N 0.909 116.620 115.700 0.018 0.000 2.419 515 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 515 S C 2.501 177.117 174.600 0.027 0.000 1.019 515 S CA 1.952 60.171 58.200 0.032 0.000 0.982 515 S CB -0.119 63.099 63.200 0.029 0.000 0.789 515 S HN 1.002 nan 8.310 nan 0.000 0.490 516 Q N 1.524 121.332 119.800 0.012 0.000 2.291 516 Q HA -0.051 4.289 4.340 -0.000 0.000 0.206 516 Q C 0.686 176.696 176.000 0.017 0.000 0.976 516 Q CA 1.200 57.009 55.803 0.010 0.000 0.875 516 Q CB -0.577 28.159 28.738 -0.003 0.000 0.927 516 Q HN 0.464 nan 8.270 nan 0.000 0.450 517 N N 1.310 120.021 118.700 0.018 0.000 2.336 517 N HA 0.160 4.900 4.740 -0.000 0.000 0.189 517 N C 0.123 175.676 175.510 0.072 0.000 1.113 517 N CA 0.811 53.883 53.050 0.036 0.000 0.858 517 N CB 0.232 38.721 38.487 0.005 0.000 0.970 517 N HN 0.390 nan 8.380 nan 0.000 0.471 518 A N 1.665 124.528 122.820 0.072 0.000 2.253 518 A HA -0.152 4.168 4.320 -0.000 0.000 0.278 518 A C -1.552 176.114 177.584 0.136 0.000 1.381 518 A CA 0.218 52.312 52.037 0.094 0.000 0.771 518 A CB -0.905 18.143 19.000 0.082 0.000 1.092 518 A HN 0.222 nan 8.150 nan 0.000 0.360 519 P HA 0.284 nan 4.420 nan 0.000 0.261 519 P C 0.405 177.909 177.300 0.340 0.000 1.268 519 P CA 0.437 63.670 63.100 0.222 0.000 0.833 519 P CB 0.323 32.147 31.700 0.207 0.000 1.231 520 L N -1.680 119.709 121.223 0.277 0.000 2.293 520 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 520 L C 1.649 178.568 176.870 0.082 0.000 1.029 520 L CA -1.056 53.945 54.840 0.268 0.000 0.897 520 L CB 0.595 42.803 42.059 0.249 0.000 1.497 520 L HN -0.334 nan 8.230 nan 0.000 0.495 521 L N -0.612 120.619 121.223 0.014 0.000 2.375 521 L HA 0.178 4.518 4.340 -0.000 0.000 0.215 521 L C -0.466 176.131 176.870 -0.455 0.000 1.108 521 L CA 0.634 55.312 54.840 -0.270 0.000 0.830 521 L CB 0.135 42.075 42.059 -0.200 0.000 0.959 521 L HN 0.234 nan 8.230 nan 0.000 0.457 522 F N 0.017 119.981 119.950 0.023 0.000 2.532 522 F HA 0.289 4.816 4.527 -0.000 0.000 0.321 522 F C 0.468 176.275 175.800 0.011 0.000 1.089 522 F CA -1.497 56.497 58.000 -0.010 0.000 0.926 522 F CB 0.989 39.975 39.000 -0.022 0.000 1.168 522 F HN -0.069 nan 8.300 nan 0.000 0.459 523 N N 1.318 120.112 118.700 0.157 0.000 2.322 523 N HA 0.292 5.032 4.740 -0.000 0.000 0.270 523 N C 0.788 176.358 175.510 0.099 0.000 1.286 523 N CA -0.024 53.087 53.050 0.102 0.000 0.948 523 N CB 0.119 38.642 38.487 0.061 0.000 1.164 523 N HN 0.639 nan 8.380 nan 0.000 0.551 524 A N -0.503 122.357 122.820 0.065 0.000 2.070 524 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 524 A C 1.189 178.793 177.584 0.033 0.000 1.159 524 A CA 1.299 53.364 52.037 0.046 0.000 0.656 524 A CB -1.089 17.931 19.000 0.033 0.000 0.800 524 A HN 0.808 nan 8.150 nan 0.000 0.453 525 N N -0.584 118.139 118.700 0.038 0.000 2.322 525 N HA 0.057 4.796 4.740 -0.000 0.000 0.194 525 N C 0.255 175.783 175.510 0.030 0.000 1.126 525 N CA 0.275 53.340 53.050 0.025 0.000 0.845 525 N CB 0.143 38.643 38.487 0.021 0.000 0.976 525 N HN 0.431 nan 8.380 nan 0.000 0.475 526 N N 0.317 119.051 118.700 0.056 0.000 2.782 526 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 526 N C -1.181 174.409 175.510 0.132 0.000 1.101 526 N CA 0.668 53.749 53.050 0.052 0.000 0.764 526 N CB -0.670 37.790 38.487 -0.045 0.000 1.122 526 N HN 0.287 nan 8.380 nan 0.000 0.561 527 Q N 0.292 120.185 119.800 0.154 0.000 2.235 527 Q HA 0.394 4.734 4.340 -0.000 0.000 0.250 527 Q C -2.255 173.830 176.000 0.140 0.000 0.909 527 Q CA -1.440 54.445 55.803 0.137 0.000 0.910 527 Q CB 0.942 29.712 28.738 0.053 0.000 1.223 527 Q HN 0.234 nan 8.270 nan 0.000 0.432 528 P HA 0.045 nan 4.420 nan 0.000 0.268 528 P C -0.531 176.641 177.300 -0.214 0.000 1.204 528 P CA 0.233 63.081 63.100 -0.421 0.000 0.768 528 P CB 0.871 32.304 31.700 -0.446 0.000 0.842 529 K N 4.236 124.479 120.400 -0.261 0.000 2.109 529 K HA 0.272 4.592 4.320 -0.000 0.000 0.243 529 K C -1.514 175.036 176.600 -0.083 0.000 1.006 529 K CA -1.885 54.329 56.287 -0.121 0.000 0.917 529 K CB -0.065 32.371 32.500 -0.106 0.000 1.081 529 K HN 0.154 nan 8.250 nan 0.000 0.468 530 P HA -0.223 nan 4.420 nan 0.000 0.217 530 P C 0.614 177.879 177.300 -0.059 0.000 1.148 530 P CA 1.314 64.395 63.100 -0.030 0.000 0.828 530 P CB 0.098 31.797 31.700 -0.003 0.000 0.783 531 A N -1.594 121.176 122.820 -0.084 0.000 1.930 531 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 531 A C 2.247 179.658 177.584 -0.289 0.000 1.175 531 A CA 1.306 53.252 52.037 -0.152 0.000 0.627 531 A CB -1.780 17.094 19.000 -0.209 0.000 0.815 531 A HN 0.186 nan 8.150 nan 0.000 0.443 532 Y N 2.577 122.626 120.300 -0.419 0.000 2.163 532 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 532 Y C 2.309 178.021 175.900 -0.312 0.000 1.136 532 Y CA 2.161 59.976 58.100 -0.476 0.000 1.147 532 Y CB -0.197 37.839 38.460 -0.706 0.000 0.987 532 Y HN 0.554 nan 8.280 nan 0.000 0.509 533 N N 0.733 119.333 118.700 -0.166 0.000 2.396 533 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 533 N C 1.768 177.151 175.510 -0.211 0.000 1.028 533 N CA 1.209 54.149 53.050 -0.184 0.000 0.893 533 N CB -0.878 37.600 38.487 -0.016 0.000 0.967 533 N HN 0.459 nan 8.380 nan 0.000 0.440 534 A N 1.194 123.906 122.820 -0.181 0.000 1.898 534 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 534 A C 2.460 179.931 177.584 -0.187 0.000 1.181 534 A CA 1.339 53.296 52.037 -0.134 0.000 0.620 534 A CB -0.779 18.178 19.000 -0.072 0.000 0.819 534 A HN 0.141 nan 8.150 nan 0.000 0.442 535 V N -0.254 119.462 119.914 -0.330 0.000 2.515 535 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 535 V C 2.777 178.654 176.094 -0.362 0.000 1.058 535 V CA 1.593 63.627 62.300 -0.443 0.000 1.064 535 V CB -0.860 30.453 31.823 -0.849 0.000 0.675 535 V HN 0.582 nan 8.190 nan 0.000 0.461 536 A N 0.136 122.656 122.820 -0.500 0.000 2.239 536 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 536 A C 2.134 179.582 177.584 -0.226 0.000 1.171 536 A CA 1.278 53.042 52.037 -0.455 0.000 0.768 536 A CB -0.335 18.274 19.000 -0.653 0.000 0.790 536 A HN 0.661 nan 8.150 nan 0.000 0.478 537 S N -1.559 114.050 115.700 -0.151 0.000 2.559 537 S HA 0.253 4.723 4.470 -0.000 0.000 0.226 537 S C 1.357 175.937 174.600 -0.033 0.000 1.000 537 S CA 0.041 58.208 58.200 -0.055 0.000 0.948 537 S CB -0.477 62.697 63.200 -0.044 0.000 0.870 537 S HN 0.397 nan 8.310 nan 0.000 0.497 538 I N 1.354 121.891 120.570 -0.054 0.000 2.286 538 I HA 0.076 4.246 4.170 -0.000 0.000 0.245 538 I C 0.184 176.250 176.117 -0.085 0.000 1.104 538 I CA 0.729 62.011 61.300 -0.030 0.000 1.397 538 I CB 0.018 38.061 38.000 0.071 0.000 1.072 538 I HN 0.304 nan 8.210 nan 0.000 0.417 539 I N 2.339 122.811 120.570 -0.164 0.000 2.315 539 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 539 I C -2.257 173.946 176.117 0.142 0.000 1.006 539 I CA -2.750 58.483 61.300 -0.112 0.000 1.265 539 I CB -0.005 37.801 38.000 -0.322 0.000 1.387 539 I HN -0.235 nan 8.210 nan 0.000 0.475 540 P HA 0.091 nan 4.420 nan 0.000 0.268 540 P C 0.701 177.779 177.300 -0.370 0.000 1.205 540 P CA -0.177 62.868 63.100 -0.091 0.000 0.771 540 P CB 0.726 32.374 31.700 -0.086 0.000 0.858 541 Q N 2.786 122.128 119.800 -0.764 0.000 2.197 541 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 541 Q C 1.742 177.168 176.000 -0.958 0.000 0.984 541 Q CA 2.368 57.162 55.803 -1.681 0.000 0.869 541 Q CB -0.404 27.561 28.738 -1.289 0.000 0.906 541 Q HN 0.556 nan 8.270 nan 0.000 0.426 542 S N -0.584 114.829 115.700 -0.478 0.000 2.442 542 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 542 S C 1.282 175.793 174.600 -0.149 0.000 1.007 542 S CA 1.362 59.411 58.200 -0.252 0.000 0.965 542 S CB -0.145 62.961 63.200 -0.158 0.000 0.773 542 S HN 0.519 nan 8.310 nan 0.000 0.504 543 E N -0.487 119.641 120.200 -0.119 0.000 2.472 543 E HA 0.081 4.431 4.350 -0.000 0.000 0.196 543 E C -0.414 176.309 176.600 0.206 0.000 1.033 543 E CA -0.473 55.965 56.400 0.062 0.000 0.886 543 E CB 0.125 29.914 29.700 0.149 0.000 0.944 543 E HN 0.569 nan 8.360 nan 0.000 0.492 544 W N 1.603 122.879 121.300 -0.040 0.000 2.137 544 W HA 0.352 5.012 4.660 -0.000 0.000 0.344 544 W C 0.948 177.451 176.519 -0.027 0.000 1.286 544 W CA -0.390 56.926 57.345 -0.048 0.000 1.240 544 W CB -0.037 29.387 29.460 -0.059 0.000 1.141 544 W HN -0.079 nan 8.180 nan 0.000 0.579 545 G N 0.238 109.161 108.800 0.205 0.000 3.135 545 G HA2 0.259 4.219 3.960 -0.000 0.000 0.278 545 G HA3 0.259 4.219 3.960 -0.000 0.000 0.278 545 G C -1.565 173.382 174.900 0.078 0.000 1.302 545 G CA -0.683 44.483 45.100 0.110 0.000 0.880 545 G HN 0.222 nan 8.290 nan 0.000 0.574 546 D N -0.130 120.299 120.400 0.048 0.000 2.365 546 D HA 0.391 5.031 4.640 -0.000 0.000 0.237 546 D C 1.510 177.824 176.300 0.022 0.000 1.190 546 D CA 0.151 54.170 54.000 0.032 0.000 0.867 546 D CB 0.980 41.793 40.800 0.022 0.000 1.050 546 D HN 0.398 nan 8.370 nan 0.000 0.491 547 G N 3.762 112.571 108.800 0.016 0.000 2.471 547 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 547 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 547 G C 1.280 176.184 174.900 0.005 0.000 1.125 547 G CA 0.064 45.173 45.100 0.015 0.000 0.775 547 G HN 0.442 nan 8.290 nan 0.000 0.548 548 N N 0.890 119.589 118.700 -0.002 0.000 2.467 548 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 548 N C 0.247 175.749 175.510 -0.014 0.000 1.106 548 N CA 0.332 53.373 53.050 -0.014 0.000 0.892 548 N CB 0.210 38.686 38.487 -0.018 0.000 0.969 548 N HN 0.214 nan 8.380 nan 0.000 0.454 549 N N 0.943 119.641 118.700 -0.004 0.000 2.703 549 N HA 0.184 4.924 4.740 -0.000 0.000 0.283 549 N C -2.739 172.774 175.510 0.006 0.000 1.851 549 N CA -0.676 52.373 53.050 -0.001 0.000 0.826 549 N CB 1.932 40.420 38.487 0.002 0.000 1.239 549 N HN 0.132 nan 8.380 nan 0.000 0.495 550 P HA 0.143 nan 4.420 nan 0.000 0.272 550 P C 0.190 177.501 177.300 0.019 0.000 1.223 550 P CA -0.170 62.941 63.100 0.018 0.000 0.784 550 P CB 1.003 32.718 31.700 0.026 0.000 0.923 551 A N 0.000 122.829 122.820 0.015 0.000 2.254 551 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 551 A CA 0.000 52.042 52.037 0.009 0.000 0.836 551 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486