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 1aop_1_A DATA FIRST_RESID 81 DATA SEQUENCE LLRCRLPGGV ITTKQWQAID KFAGENTIYG SIRLTNRQTF QFHGILXXXX DATA SEQUENCE XPVHQMLHSV GLDALXXXND MNRNVLCTSN PYESQLHAEA YEWAKKISEH DATA SEQUENCE LLPXXXXXXX XXXXXXXXXX XXXXXXXXXT YLPRKFKTTV VIPPQNDIDL DATA SEQUENCE HANDMNFVAI AENGKLVGFN LLVGGGLSIE HGNKKTYART ASEFGYLPLE DATA SEQUENCE HTLAVAEAVV TTQRDWGNRT DRKNAKTKYT LERVGVETFK AEVERRAGIK DATA SEQUENCE FEPIRPYEFT GRGDRIGWVK GIDDNWHLTL FIENGRILDY PARPLKTGLL DATA SEQUENCE EIAKIHKGDF RITANQNLII AGVPESEKAK IEKIAKESGL MNAVTPQREN DATA SEQUENCE SMACVSFPTC PLAMAEAERF LPSFIDNIDN LMAKHGVSDE HIVMRVTGCP DATA SEQUENCE NGCGRAMLAE VGLVGKAPGR YNLHLGGNRI GTRIPRMYKE NITEPEILAS DATA SEQUENCE LDELIGRWAK EREAGEGFGD FTVRAGIIRP VLDPARDLWD 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 81 L HA 0.000 nan 4.340 nan 0.000 0.249 81 L C 0.000 176.872 176.870 0.003 0.000 1.165 81 L CA 0.000 54.863 54.840 0.038 0.000 0.813 81 L CB 0.000 42.091 42.059 0.053 0.000 0.961 82 L N 3.512 124.722 121.223 -0.022 0.000 2.341 82 L HA 0.695 5.035 4.340 0.000 0.000 0.278 82 L C -0.515 176.216 176.870 -0.233 0.000 1.005 82 L CA -0.055 54.743 54.840 -0.070 0.000 0.818 82 L CB 1.693 43.752 42.059 0.001 0.000 1.259 82 L HN 0.605 nan 8.230 nan 0.000 0.418 83 R N 4.062 124.402 120.500 -0.267 0.000 2.628 83 R HA 0.553 4.893 4.340 0.000 0.000 0.288 83 R C -1.519 174.521 176.300 -0.432 0.000 0.980 83 R CA -0.587 55.267 56.100 -0.410 0.000 0.891 83 R CB 1.588 31.727 30.300 -0.267 0.000 1.188 83 R HN 0.820 nan 8.270 nan 0.000 0.450 84 C N 3.217 122.092 119.300 -0.707 0.000 2.364 84 C HA 0.494 4.954 4.460 0.000 0.000 0.356 84 C C 0.246 175.054 174.990 -0.302 0.000 1.201 84 C CA -0.596 58.108 59.018 -0.525 0.000 2.227 84 C CB 0.840 28.095 27.740 -0.808 0.000 2.387 84 C HN 0.925 nan 8.230 nan 0.000 0.546 85 R N 3.158 123.573 120.500 -0.141 0.000 2.234 85 R HA 0.578 4.918 4.340 0.000 0.000 0.324 85 R C -1.374 174.914 176.300 -0.020 0.000 1.054 85 R CA -0.289 55.771 56.100 -0.066 0.000 0.912 85 R CB 0.449 30.734 30.300 -0.025 0.000 1.030 85 R HN 0.713 nan 8.270 nan 0.000 0.455 86 L N 7.866 129.094 121.223 0.009 0.000 2.440 86 L HA 0.338 4.678 4.340 0.000 0.000 0.261 86 L C -2.398 174.538 176.870 0.111 0.000 1.382 86 L CA -1.691 53.199 54.840 0.084 0.000 0.871 86 L CB 1.749 43.879 42.059 0.117 0.000 1.052 86 L HN 0.578 nan 8.230 nan 0.000 0.509 87 P HA 0.129 nan 4.420 nan 0.000 0.261 87 P C 0.994 178.453 177.300 0.265 0.000 1.183 87 P CA 1.403 64.579 63.100 0.128 0.000 0.761 87 P CB 0.744 32.473 31.700 0.048 0.000 0.785 88 G N 3.271 112.201 108.800 0.217 0.000 2.175 88 G HA2 -0.240 3.720 3.960 0.000 0.000 0.265 88 G HA3 -0.240 3.720 3.960 0.000 0.000 0.265 88 G C 0.909 175.925 174.900 0.194 0.000 0.979 88 G CA 0.537 45.797 45.100 0.267 0.000 0.663 88 G HN 1.053 nan 8.290 nan 0.000 0.533 89 G N -2.379 106.520 108.800 0.164 0.000 2.155 89 G HA2 -0.054 3.906 3.960 0.000 0.000 0.257 89 G HA3 -0.054 3.906 3.960 0.000 0.000 0.257 89 G C 0.443 175.416 174.900 0.122 0.000 0.983 89 G CA 0.714 45.896 45.100 0.135 0.000 0.676 89 G HN 1.678 nan 8.290 nan 0.000 0.528 90 V N 1.218 121.190 119.914 0.097 0.000 2.455 90 V HA 0.616 4.737 4.120 0.000 0.000 0.273 90 V C 0.632 176.792 176.094 0.110 0.000 1.045 90 V CA 0.093 62.402 62.300 0.016 0.000 0.976 90 V CB 1.522 33.189 31.823 -0.260 0.000 0.993 90 V HN 0.431 nan 8.190 nan 0.000 0.475 91 I N 4.759 125.405 120.570 0.127 0.000 2.582 91 I HA 0.544 4.715 4.170 0.000 0.000 0.292 91 I C 0.500 176.650 176.117 0.056 0.000 1.066 91 I CA -0.236 61.154 61.300 0.149 0.000 1.053 91 I CB 2.502 40.663 38.000 0.268 0.000 1.241 91 I HN 0.771 nan 8.210 nan 0.000 0.421 92 T N 1.344 115.909 114.554 0.017 0.000 2.849 92 T HA 0.166 4.516 4.350 0.000 0.000 0.284 92 T C 1.278 175.888 174.700 -0.149 0.000 1.004 92 T CA 0.203 62.261 62.100 -0.070 0.000 1.021 92 T CB 1.260 70.106 68.868 -0.037 0.000 1.013 92 T HN 0.770 nan 8.240 nan 0.000 0.527 93 T N -1.443 112.960 114.554 -0.252 0.000 2.962 93 T HA -0.042 4.308 4.350 0.000 0.000 0.270 93 T C 1.769 176.429 174.700 -0.067 0.000 1.088 93 T CA 0.842 62.771 62.100 -0.286 0.000 1.127 93 T CB -0.322 68.375 68.868 -0.285 0.000 0.883 93 T HN 0.626 nan 8.240 nan 0.000 0.493 94 K N 1.321 121.694 120.400 -0.045 0.000 2.057 94 K HA 0.016 4.336 4.320 0.000 0.000 0.206 94 K C 2.562 179.169 176.600 0.012 0.000 1.050 94 K CA 1.239 57.521 56.287 -0.008 0.000 0.935 94 K CB -0.263 32.230 32.500 -0.012 0.000 0.715 94 K HN 0.478 nan 8.250 nan 0.000 0.439 95 Q N -0.998 118.810 119.800 0.014 0.000 2.119 95 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 95 Q C 1.788 177.787 176.000 -0.003 0.000 0.972 95 Q CA 1.290 57.102 55.803 0.015 0.000 0.847 95 Q CB -0.302 28.459 28.738 0.038 0.000 0.903 95 Q HN 0.467 nan 8.270 nan 0.000 0.433 96 W N 1.896 123.111 121.300 -0.142 0.000 2.335 96 W HA -0.238 4.422 4.660 0.000 0.000 0.311 96 W C 1.597 178.076 176.519 -0.068 0.000 1.213 96 W CA 1.743 59.009 57.345 -0.131 0.000 1.274 96 W CB -0.063 29.302 29.460 -0.160 0.000 1.148 96 W HN 0.275 nan 8.180 nan 0.000 0.498 97 Q N -0.007 119.870 119.800 0.128 0.000 2.135 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 97 Q C 2.477 178.466 176.000 -0.018 0.000 0.981 97 Q CA 2.149 57.995 55.803 0.072 0.000 0.856 97 Q CB -0.546 28.239 28.738 0.079 0.000 0.902 97 Q HN 0.261 nan 8.270 nan 0.000 0.425 98 A N 1.230 124.033 122.820 -0.028 0.000 1.898 98 A HA -0.158 4.162 4.320 0.000 0.000 0.216 98 A C 2.083 179.646 177.584 -0.035 0.000 1.181 98 A CA 1.422 53.449 52.037 -0.017 0.000 0.620 98 A CB -0.757 18.243 19.000 -0.000 0.000 0.819 98 A HN 0.559 nan 8.150 nan 0.000 0.442 99 I N -2.261 118.222 120.570 -0.146 0.000 2.617 99 I HA -0.070 4.100 4.170 0.000 0.000 0.256 99 I C 1.813 177.848 176.117 -0.137 0.000 1.167 99 I CA 2.163 63.393 61.300 -0.117 0.000 1.469 99 I CB -0.422 37.305 38.000 -0.456 0.000 1.098 99 I HN 0.275 nan 8.210 nan 0.000 0.436 100 D N 1.653 121.872 120.400 -0.302 0.000 2.117 100 D HA -0.271 4.370 4.640 0.000 0.000 0.198 100 D C 2.287 178.546 176.300 -0.068 0.000 0.982 100 D CA 1.584 55.459 54.000 -0.209 0.000 0.828 100 D CB -0.030 40.678 40.800 -0.153 0.000 0.967 100 D HN 0.382 nan 8.370 nan 0.000 0.464 101 K N -0.873 119.502 120.400 -0.041 0.000 2.026 101 K HA -0.183 4.137 4.320 0.000 0.000 0.208 101 K C 2.073 178.638 176.600 -0.059 0.000 1.048 101 K CA 1.092 57.361 56.287 -0.030 0.000 0.929 101 K CB -0.433 32.063 32.500 -0.007 0.000 0.713 101 K HN 0.194 nan 8.250 nan 0.000 0.439 102 F N 1.392 121.230 119.950 -0.186 0.000 2.069 102 F HA -0.208 4.320 4.527 0.000 0.000 0.298 102 F C 2.123 177.689 175.800 -0.390 0.000 1.113 102 F CA 1.795 59.615 58.000 -0.301 0.000 1.214 102 F CB -0.588 38.170 39.000 -0.404 0.000 0.978 102 F HN 0.149 nan 8.300 nan 0.000 0.474 103 A N 0.113 122.849 122.820 -0.140 0.000 1.917 103 A HA -0.148 4.172 4.320 0.000 0.000 0.219 103 A C 2.451 179.967 177.584 -0.113 0.000 1.182 103 A CA 1.965 53.944 52.037 -0.095 0.000 0.633 103 A CB -1.817 17.286 19.000 0.171 0.000 0.819 103 A HN 0.533 nan 8.150 nan 0.000 0.448 104 G N -1.192 107.544 108.800 -0.107 0.000 2.430 104 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 104 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 104 G C 1.417 176.228 174.900 -0.148 0.000 1.146 104 G CA 0.875 45.917 45.100 -0.096 0.000 0.793 104 G HN 0.639 nan 8.290 nan 0.000 0.537 105 E N -0.324 119.742 120.200 -0.223 0.000 2.364 105 E HA 0.067 4.417 4.350 0.000 0.000 0.196 105 E C 0.858 177.251 176.600 -0.346 0.000 0.990 105 E CA 0.165 56.419 56.400 -0.244 0.000 0.886 105 E CB 0.258 29.828 29.700 -0.216 0.000 0.866 105 E HN 0.450 nan 8.360 nan 0.000 0.493 106 N N 0.254 118.618 118.700 -0.560 0.000 2.238 106 N HA 0.033 4.773 4.740 0.000 0.000 0.235 106 N C -0.859 174.366 175.510 -0.476 0.000 1.209 106 N CA -0.023 52.630 53.050 -0.662 0.000 0.879 106 N CB 1.380 39.125 38.487 -1.236 0.000 1.136 106 N HN -0.026 nan 8.380 nan 0.000 0.517 107 T N -3.415 110.970 114.554 -0.281 0.000 2.906 107 T HA 0.464 4.814 4.350 0.000 0.000 0.295 107 T C 0.940 175.609 174.700 -0.052 0.000 1.075 107 T CA -0.772 61.273 62.100 -0.090 0.000 1.005 107 T CB 1.415 70.308 68.868 0.041 0.000 1.136 107 T HN -0.132 nan 8.240 nan 0.000 0.498 108 I N -0.106 120.449 120.570 -0.026 0.000 2.202 108 I HA -0.091 4.080 4.170 0.000 0.000 0.242 108 I C 1.801 177.791 176.117 -0.211 0.000 1.091 108 I CA 1.428 62.633 61.300 -0.159 0.000 1.368 108 I CB -0.295 37.544 38.000 -0.268 0.000 1.058 108 I HN 0.681 nan 8.210 nan 0.000 0.410 109 Y N 0.629 120.969 120.300 0.067 0.000 2.395 109 Y HA 0.088 4.638 4.550 0.000 0.000 0.293 109 Y C 2.087 178.017 175.900 0.051 0.000 1.123 109 Y CA 0.781 58.926 58.100 0.075 0.000 1.227 109 Y CB -0.520 38.018 38.460 0.130 0.000 1.012 109 Y HN 0.297 nan 8.280 nan 0.000 0.552 110 G N 0.425 109.323 108.800 0.163 0.000 2.166 110 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 110 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 110 G C 0.266 175.232 174.900 0.109 0.000 0.986 110 G CA 0.500 45.648 45.100 0.079 0.000 0.683 110 G HN 0.507 nan 8.290 nan 0.000 0.527 111 S N -0.999 114.820 115.700 0.197 0.000 2.681 111 S HA 0.833 5.304 4.470 0.000 0.000 0.299 111 S C -0.147 174.589 174.600 0.226 0.000 1.113 111 S CA -1.049 57.256 58.200 0.175 0.000 1.013 111 S CB 2.474 65.781 63.200 0.179 0.000 1.076 111 S HN 0.530 nan 8.310 nan 0.000 0.534 112 I N 1.325 121.988 120.570 0.154 0.000 2.362 112 I HA 0.469 4.639 4.170 0.000 0.000 0.289 112 I C -0.261 175.933 176.117 0.128 0.000 0.994 112 I CA -0.633 60.732 61.300 0.108 0.000 1.158 112 I CB 1.697 39.670 38.000 -0.045 0.000 1.315 112 I HN 0.551 nan 8.210 nan 0.000 0.451 113 R N 7.332 127.908 120.500 0.127 0.000 2.288 113 R HA 0.518 4.858 4.340 0.000 0.000 0.326 113 R C -1.364 175.003 176.300 0.112 0.000 0.959 113 R CA -0.410 55.772 56.100 0.136 0.000 0.834 113 R CB 0.526 30.957 30.300 0.219 0.000 1.157 113 R HN 0.571 nan 8.270 nan 0.000 0.470 114 L N 3.956 125.248 121.223 0.114 0.000 2.380 114 L HA 0.340 4.680 4.340 0.000 0.000 0.273 114 L C 0.833 177.740 176.870 0.061 0.000 1.138 114 L CA -0.387 54.520 54.840 0.112 0.000 0.832 114 L CB 1.057 43.176 42.059 0.099 0.000 1.124 114 L HN 0.771 nan 8.230 nan 0.000 0.454 115 T N -1.560 113.019 114.554 0.041 0.000 2.944 115 T HA 0.193 4.543 4.350 0.000 0.000 0.284 115 T C 0.775 175.482 174.700 0.011 0.000 1.010 115 T CA -0.851 61.257 62.100 0.013 0.000 1.025 115 T CB 1.219 70.075 68.868 -0.021 0.000 1.079 115 T HN 0.644 nan 8.240 nan 0.000 0.516 116 N N 0.088 118.789 118.700 0.001 0.000 2.515 116 N HA -0.003 4.737 4.740 0.000 0.000 0.191 116 N C 0.791 176.296 175.510 -0.008 0.000 1.182 116 N CA -0.033 53.016 53.050 -0.002 0.000 0.879 116 N CB -0.264 38.221 38.487 -0.004 0.000 0.984 116 N HN 0.611 nan 8.380 nan 0.000 0.453 117 R N 0.253 120.747 120.500 -0.011 0.000 2.633 117 R HA 0.195 4.535 4.340 0.000 0.000 0.348 117 R C -0.376 175.926 176.300 0.004 0.000 1.100 117 R CA -0.169 55.923 56.100 -0.013 0.000 1.068 117 R CB -0.016 30.268 30.300 -0.028 0.000 1.351 117 R HN 0.285 nan 8.270 nan 0.000 0.575 118 Q N -0.293 119.519 119.800 0.020 0.000 2.487 118 Q HA -0.207 4.133 4.340 0.000 0.000 0.279 118 Q C -0.141 175.899 176.000 0.067 0.000 1.228 118 Q CA 1.301 57.133 55.803 0.050 0.000 0.873 118 Q CB -1.388 27.386 28.738 0.059 0.000 1.260 118 Q HN 0.358 nan 8.270 nan 0.000 0.471 119 T N -1.450 113.129 114.554 0.043 0.000 2.618 119 T HA 0.823 5.174 4.350 0.000 0.000 0.293 119 T C -1.698 173.030 174.700 0.048 0.000 1.093 119 T CA -0.358 61.755 62.100 0.020 0.000 1.061 119 T CB 1.246 70.030 68.868 -0.139 0.000 1.498 119 T HN 0.316 nan 8.240 nan 0.000 0.494 120 F N -0.124 119.758 119.950 -0.113 0.000 2.620 120 F HA 0.880 5.407 4.527 0.000 0.000 0.320 120 F C -0.848 174.755 175.800 -0.329 0.000 1.069 120 F CA -1.014 56.870 58.000 -0.194 0.000 0.953 120 F CB 1.453 40.307 39.000 -0.243 0.000 1.322 120 F HN 0.481 nan 8.300 nan 0.000 0.479 121 Q N 1.064 120.723 119.800 -0.236 0.000 2.389 121 Q HA 0.521 4.862 4.340 0.000 0.000 0.277 121 Q C -1.968 173.800 176.000 -0.386 0.000 1.082 121 Q CA -0.826 54.726 55.803 -0.419 0.000 0.810 121 Q CB 3.206 31.720 28.738 -0.374 0.000 1.374 121 Q HN 0.597 nan 8.270 nan 0.000 0.422 122 F N 0.400 120.259 119.950 -0.152 0.000 2.458 122 F HA 0.439 4.966 4.527 0.000 0.000 0.330 122 F C -0.104 175.554 175.800 -0.236 0.000 1.082 122 F CA -0.516 57.456 58.000 -0.047 0.000 0.995 122 F CB 1.290 40.354 39.000 0.106 0.000 1.170 122 F HN 0.456 nan 8.300 nan 0.000 0.478 123 H N -0.632 118.651 119.070 0.354 0.000 2.529 123 H HA 0.529 5.085 4.556 0.000 0.000 0.348 123 H C 0.218 175.786 175.328 0.399 0.000 1.079 123 H CA -0.504 55.709 56.048 0.275 0.000 1.198 123 H CB 1.755 31.560 29.762 0.072 0.000 1.521 123 H HN 0.830 nan 8.280 nan 0.000 0.514 124 G N 3.459 112.519 108.800 0.432 0.000 2.417 124 G HA2 -0.245 3.715 3.960 0.000 0.000 0.291 124 G HA3 -0.245 3.715 3.960 0.000 0.000 0.291 124 G C -0.248 174.761 174.900 0.182 0.000 1.094 124 G CA -0.393 44.891 45.100 0.308 0.000 1.146 124 G HN 0.595 nan 8.290 nan 0.000 0.519 125 I N 1.378 122.052 120.570 0.173 0.000 2.452 125 I HA 0.112 4.283 4.170 0.000 0.000 0.287 125 I C 1.243 177.402 176.117 0.069 0.000 1.079 125 I CA -0.974 60.403 61.300 0.129 0.000 1.387 125 I CB 0.402 38.519 38.000 0.194 0.000 1.404 125 I HN 0.091 nan 8.210 nan 0.000 0.522 133 V N -1.470 118.433 119.914 -0.019 0.000 2.358 133 V HA -0.200 3.920 4.120 0.000 0.000 0.246 133 V C 2.044 177.937 176.094 -0.336 0.000 1.047 133 V CA 1.937 63.994 62.300 -0.404 0.000 1.035 133 V CB -1.084 30.458 31.823 -0.467 0.000 0.658 133 V HN 0.285 nan 8.190 nan 0.000 0.452 134 H N 0.468 119.514 119.070 -0.040 0.000 2.423 134 H HA -0.027 4.529 4.556 0.000 0.000 0.297 134 H C 2.440 177.786 175.328 0.030 0.000 1.075 134 H CA 1.958 58.005 56.048 -0.001 0.000 1.342 134 H CB -0.014 29.751 29.762 0.005 0.000 1.395 134 H HN 0.588 nan 8.280 nan 0.000 0.530 135 Q N -0.160 119.713 119.800 0.121 0.000 2.079 135 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 135 Q C 2.478 178.537 176.000 0.099 0.000 0.974 135 Q CA 0.742 56.599 55.803 0.091 0.000 0.840 135 Q CB 0.046 28.822 28.738 0.063 0.000 0.898 135 Q HN 0.268 nan 8.270 nan 0.000 0.430 136 M N 0.824 120.451 119.600 0.045 0.000 2.117 136 M HA -0.153 4.328 4.480 0.000 0.000 0.262 136 M C 1.894 178.212 176.300 0.029 0.000 1.065 136 M CA 1.559 56.874 55.300 0.026 0.000 1.114 136 M CB -0.413 32.159 32.600 -0.047 0.000 1.361 136 M HN 0.253 nan 8.290 nan 0.000 0.408 137 L N -0.944 120.287 121.223 0.013 0.000 2.017 137 L HA -0.265 4.076 4.340 0.000 0.000 0.208 137 L C 2.851 179.778 176.870 0.094 0.000 1.073 137 L CA 1.575 56.447 54.840 0.053 0.000 0.745 137 L CB -1.353 40.730 42.059 0.041 0.000 0.894 137 L HN 0.458 nan 8.230 nan 0.000 0.432 138 H N 0.414 119.507 119.070 0.039 0.000 2.387 138 H HA -0.156 4.401 4.556 0.000 0.000 0.299 138 H C 2.348 177.694 175.328 0.031 0.000 1.090 138 H CA 1.828 57.900 56.048 0.040 0.000 1.332 138 H CB 0.195 29.984 29.762 0.045 0.000 1.386 138 H HN 0.409 nan 8.280 nan 0.000 0.516 139 S N 0.453 116.256 115.700 0.173 0.000 2.419 139 S HA -0.103 4.367 4.470 0.000 0.000 0.233 139 S C 1.878 176.489 174.600 0.018 0.000 1.016 139 S CA 1.289 59.554 58.200 0.109 0.000 0.974 139 S CB -0.816 62.447 63.200 0.104 0.000 0.786 139 S HN 0.317 nan 8.310 nan 0.000 0.492 140 V N -2.814 117.104 119.914 0.006 0.000 3.214 140 V HA 0.742 4.862 4.120 0.000 0.000 0.330 140 V C 1.239 177.318 176.094 -0.024 0.000 1.403 140 V CA -0.199 62.098 62.300 -0.004 0.000 1.143 140 V CB -0.845 30.986 31.823 0.014 0.000 1.098 140 V HN 0.732 nan 8.190 nan 0.000 0.463 141 G N 0.652 109.405 108.800 -0.078 0.000 2.147 141 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 141 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 141 G C -0.442 174.438 174.900 -0.033 0.000 1.005 141 G CA 0.451 45.497 45.100 -0.091 0.000 0.713 141 G HN 0.468 nan 8.290 nan 0.000 0.515 142 L N 1.398 122.621 121.223 0.001 0.000 2.330 142 L HA 0.765 5.105 4.340 0.000 0.000 0.271 142 L C 0.066 176.968 176.870 0.053 0.000 1.013 142 L CA -1.177 53.690 54.840 0.045 0.000 0.816 142 L CB 1.709 43.823 42.059 0.091 0.000 1.287 142 L HN 0.424 nan 8.230 nan 0.000 0.435 143 D N 1.052 121.483 120.400 0.051 0.000 2.645 143 D HA 0.632 5.272 4.640 0.000 0.000 0.228 143 D C -1.328 174.998 176.300 0.043 0.000 1.148 143 D CA -0.682 53.361 54.000 0.071 0.000 0.860 143 D CB 2.558 43.394 40.800 0.061 0.000 1.548 143 D HN 0.533 nan 8.370 nan 0.000 0.460 144 A N 2.052 124.923 122.820 0.084 0.000 2.305 144 A HA 0.518 4.838 4.320 0.000 0.000 0.322 144 A C 0.528 178.138 177.584 0.044 0.000 1.187 144 A CA -0.777 51.282 52.037 0.038 0.000 0.825 144 A CB 0.716 19.768 19.000 0.086 0.000 1.164 144 A HN 0.618 nan 8.150 nan 0.000 0.498 150 D N 1.651 122.093 120.400 0.069 0.000 2.522 150 D HA 0.433 5.073 4.640 0.000 0.000 0.218 150 D C 0.279 176.502 176.300 -0.128 0.000 1.149 150 D CA 0.036 54.028 54.000 -0.014 0.000 0.981 150 D CB 0.301 41.103 40.800 0.004 0.000 1.041 150 D HN 0.380 nan 8.370 nan 0.000 0.518 151 M N -0.531 119.030 119.600 -0.065 0.000 2.602 151 M HA 0.344 4.824 4.480 0.000 0.000 0.488 151 M C 0.045 176.350 176.300 0.009 0.000 2.062 151 M CA -0.749 54.505 55.300 -0.076 0.000 0.829 151 M CB -0.059 32.495 32.600 -0.077 0.000 3.607 151 M HN -0.229 nan 8.290 nan 0.000 0.640 152 N N 1.174 119.884 118.700 0.016 0.000 2.479 152 N HA 0.241 4.981 4.740 0.000 0.000 0.257 152 N C -0.837 174.693 175.510 0.034 0.000 1.232 152 N CA 0.022 53.107 53.050 0.057 0.000 0.920 152 N CB 0.587 39.097 38.487 0.038 0.000 1.105 152 N HN 0.266 nan 8.380 nan 0.000 0.444 153 R N 1.269 121.792 120.500 0.039 0.000 2.923 153 R HA 0.266 4.607 4.340 0.000 0.000 0.252 153 R C -0.476 175.829 176.300 0.008 0.000 1.130 153 R CA -0.900 55.204 56.100 0.007 0.000 1.043 153 R CB -0.039 30.255 30.300 -0.009 0.000 1.205 153 R HN 0.589 nan 8.270 nan 0.000 0.495 154 N N -0.152 118.542 118.700 -0.011 0.000 2.412 154 N HA -0.022 4.718 4.740 0.000 0.000 0.258 154 N C -0.794 174.725 175.510 0.014 0.000 1.236 154 N CA 0.294 53.342 53.050 -0.002 0.000 0.882 154 N CB 0.528 39.005 38.487 -0.017 0.000 1.066 154 N HN 0.166 nan 8.380 nan 0.000 0.465 155 V N 5.122 125.054 119.914 0.031 0.000 2.488 155 V HA 0.177 4.297 4.120 0.000 0.000 0.277 155 V C 0.620 176.744 176.094 0.049 0.000 1.046 155 V CA -0.430 61.895 62.300 0.042 0.000 0.986 155 V CB 0.297 32.149 31.823 0.049 0.000 0.989 155 V HN 0.463 nan 8.190 nan 0.000 0.475 156 L N 4.302 125.549 121.223 0.039 0.000 2.399 156 L HA 0.648 4.988 4.340 0.000 0.000 0.265 156 L C -0.110 176.804 176.870 0.072 0.000 1.089 156 L CA -0.300 54.569 54.840 0.049 0.000 0.802 156 L CB 1.497 43.566 42.059 0.016 0.000 1.180 156 L HN 0.705 nan 8.230 nan 0.000 0.454 157 C N 0.587 119.947 119.300 0.100 0.000 2.752 157 C HA 0.322 4.782 4.460 0.000 0.000 0.360 157 C C 0.297 175.371 174.990 0.139 0.000 1.081 157 C CA -0.422 58.671 59.018 0.125 0.000 1.272 157 C CB 1.151 28.988 27.740 0.161 0.000 1.754 157 C HN 0.897 nan 8.230 nan 0.000 0.483 158 T N 5.099 119.730 114.554 0.129 0.000 2.718 158 T HA -0.011 4.340 4.350 0.000 0.000 0.265 158 T C 1.351 176.156 174.700 0.175 0.000 1.014 158 T CA 0.954 63.127 62.100 0.121 0.000 1.172 158 T CB 0.608 69.555 68.868 0.133 0.000 1.007 158 T HN 0.862 nan 8.240 nan 0.000 0.500 159 S N 2.575 118.322 115.700 0.079 0.000 2.425 159 S HA 0.011 4.481 4.470 0.000 0.000 0.225 159 S C 1.243 175.748 174.600 -0.157 0.000 1.024 159 S CA 0.230 58.432 58.200 0.003 0.000 0.951 159 S CB 0.032 63.202 63.200 -0.051 0.000 0.796 159 S HN 0.698 nan 8.310 nan 0.000 0.498 160 N N 1.254 119.887 118.700 -0.112 0.000 2.711 160 N HA 0.259 5.000 4.740 0.000 0.000 0.263 160 N C -3.194 172.227 175.510 -0.147 0.000 1.667 160 N CA -1.729 51.229 53.050 -0.154 0.000 0.785 160 N CB 0.862 39.257 38.487 -0.154 0.000 1.231 160 N HN 0.069 nan 8.380 nan 0.000 0.503 161 P HA 0.009 nan 4.420 nan 0.000 0.266 161 P C 0.642 177.910 177.300 -0.052 0.000 1.195 161 P CA -0.043 63.038 63.100 -0.032 0.000 0.768 161 P CB 0.946 32.713 31.700 0.111 0.000 0.838 162 Y N 0.457 120.812 120.300 0.092 0.000 2.165 162 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 162 Y C 1.797 177.732 175.900 0.059 0.000 1.155 162 Y CA 1.452 59.594 58.100 0.070 0.000 1.164 162 Y CB -0.464 38.036 38.460 0.067 0.000 0.978 162 Y HN 0.417 nan 8.280 nan 0.000 0.513 163 E N 0.645 120.974 120.200 0.215 0.000 1.861 163 E HA 0.106 4.457 4.350 0.000 0.000 0.263 163 E C 0.719 177.392 176.600 0.122 0.000 1.137 163 E CA -0.013 56.471 56.400 0.140 0.000 0.944 163 E CB 0.234 30.011 29.700 0.127 0.000 1.092 163 E HN 0.224 nan 8.360 nan 0.000 0.420 164 S N 3.538 119.299 115.700 0.101 0.000 2.402 164 S HA -0.263 4.207 4.470 0.000 0.000 0.233 164 S C 1.821 176.499 174.600 0.129 0.000 1.030 164 S CA 1.446 59.712 58.200 0.109 0.000 1.003 164 S CB -0.136 63.109 63.200 0.075 0.000 0.813 164 S HN 0.713 nan 8.310 nan 0.000 0.477 165 Q N 1.251 121.111 119.800 0.101 0.000 2.226 165 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 165 Q C 1.875 177.949 176.000 0.124 0.000 0.975 165 Q CA 1.125 56.989 55.803 0.101 0.000 0.866 165 Q CB -0.744 28.036 28.738 0.070 0.000 0.915 165 Q HN 0.498 nan 8.270 nan 0.000 0.440 166 L N 0.391 121.694 121.223 0.134 0.000 2.376 166 L HA -0.100 4.240 4.340 0.000 0.000 0.219 166 L C 2.788 179.763 176.870 0.174 0.000 1.133 166 L CA 0.892 55.815 54.840 0.139 0.000 0.816 166 L CB -0.819 41.319 42.059 0.131 0.000 0.933 166 L HN 0.380 nan 8.230 nan 0.000 0.449 167 H N 0.934 120.070 119.070 0.111 0.000 2.319 167 H HA -0.206 4.350 4.556 0.000 0.000 0.299 167 H C 2.137 177.564 175.328 0.166 0.000 1.092 167 H CA 1.778 57.898 56.048 0.120 0.000 1.302 167 H CB 0.358 30.161 29.762 0.068 0.000 1.373 167 H HN 0.329 nan 8.280 nan 0.000 0.497 168 A N 1.117 124.046 122.820 0.181 0.000 1.873 168 A HA -0.240 4.080 4.320 0.000 0.000 0.218 168 A C 2.379 180.031 177.584 0.113 0.000 1.193 168 A CA 2.114 54.246 52.037 0.157 0.000 0.629 168 A CB -0.652 18.441 19.000 0.154 0.000 0.826 168 A HN 0.653 nan 8.150 nan 0.000 0.447 169 E N -0.562 119.708 120.200 0.116 0.000 2.047 169 E HA -0.069 4.281 4.350 0.000 0.000 0.191 169 E C 2.385 179.126 176.600 0.235 0.000 0.987 169 E CA 0.918 57.410 56.400 0.153 0.000 0.799 169 E CB -0.323 29.482 29.700 0.175 0.000 0.752 169 E HN 0.616 nan 8.360 nan 0.000 0.449 170 A N 0.875 123.812 122.820 0.195 0.000 1.908 170 A HA -0.235 4.085 4.320 0.000 0.000 0.218 170 A C 2.077 179.751 177.584 0.150 0.000 1.181 170 A CA 1.572 53.748 52.037 0.231 0.000 0.627 170 A CB -0.780 18.317 19.000 0.161 0.000 0.818 170 A HN 0.431 nan 8.150 nan 0.000 0.445 171 Y N 0.569 120.778 120.300 -0.151 0.000 2.242 171 Y HA -0.154 4.396 4.550 0.000 0.000 0.291 171 Y C 2.261 178.111 175.900 -0.083 0.000 1.137 171 Y CA 1.932 59.919 58.100 -0.189 0.000 1.181 171 Y CB -0.378 37.860 38.460 -0.371 0.000 0.989 171 Y HN 0.538 nan 8.280 nan 0.000 0.527 172 E N -0.823 119.220 120.200 -0.262 0.000 2.085 172 E HA -0.266 4.084 4.350 0.000 0.000 0.194 172 E C 1.864 178.182 176.600 -0.471 0.000 0.994 172 E CA 1.759 57.907 56.400 -0.421 0.000 0.801 172 E CB -0.591 28.910 29.700 -0.331 0.000 0.743 172 E HN 0.640 nan 8.360 nan 0.000 0.453 173 W N 0.461 121.675 121.300 -0.144 0.000 2.388 173 W HA -0.013 4.648 4.660 0.000 0.000 0.294 173 W C 2.581 178.989 176.519 -0.185 0.000 1.212 173 W CA 1.076 58.344 57.345 -0.127 0.000 1.271 173 W CB -0.240 29.221 29.460 0.002 0.000 1.126 173 W HN 0.183 nan 8.180 nan 0.000 0.535 174 A N 0.187 123.017 122.820 0.016 0.000 1.933 174 A HA -0.225 4.095 4.320 0.000 0.000 0.218 174 A C 1.935 179.453 177.584 -0.111 0.000 1.175 174 A CA 1.912 53.933 52.037 -0.027 0.000 0.628 174 A CB -0.722 18.289 19.000 0.018 0.000 0.814 174 A HN 0.294 nan 8.150 nan 0.000 0.444 175 K N -0.233 119.998 120.400 -0.281 0.000 2.057 175 K HA -0.113 4.208 4.320 0.000 0.000 0.206 175 K C 2.011 178.494 176.600 -0.194 0.000 1.050 175 K CA 1.491 57.605 56.287 -0.288 0.000 0.935 175 K CB -0.137 32.062 32.500 -0.501 0.000 0.715 175 K HN 0.436 nan 8.250 nan 0.000 0.439 176 K N 0.377 120.637 120.400 -0.233 0.000 2.097 176 K HA -0.075 4.245 4.320 0.000 0.000 0.205 176 K C 2.076 178.644 176.600 -0.053 0.000 1.050 176 K CA 1.268 57.441 56.287 -0.191 0.000 0.938 176 K CB -0.059 32.220 32.500 -0.368 0.000 0.718 176 K HN 0.155 nan 8.250 nan 0.000 0.442 177 I N 0.438 120.997 120.570 -0.019 0.000 2.252 177 I HA -0.285 3.886 4.170 0.000 0.000 0.245 177 I C 2.622 178.779 176.117 0.067 0.000 1.102 177 I CA 0.931 62.254 61.300 0.039 0.000 1.385 177 I CB -0.291 37.714 38.000 0.009 0.000 1.064 177 I HN 0.151 nan 8.210 nan 0.000 0.414 178 S N 0.654 116.366 115.700 0.021 0.000 2.359 178 S HA -0.245 4.225 4.470 0.000 0.000 0.224 178 S C 1.919 176.528 174.600 0.015 0.000 1.035 178 S CA 1.814 60.026 58.200 0.019 0.000 1.018 178 S CB -0.232 62.966 63.200 -0.004 0.000 0.876 178 S HN 0.444 nan 8.310 nan 0.000 0.448 179 E N -0.924 119.276 120.200 0.001 0.000 2.150 179 E HA -0.148 4.202 4.350 0.000 0.000 0.193 179 E C 1.988 178.602 176.600 0.024 0.000 0.985 179 E CA 1.135 57.533 56.400 -0.002 0.000 0.814 179 E CB -0.211 29.473 29.700 -0.027 0.000 0.752 179 E HN 0.705 nan 8.360 nan 0.000 0.466 180 H N 0.669 119.715 119.070 -0.040 0.000 2.353 180 H HA -0.013 4.543 4.556 0.000 0.000 0.300 180 H C 1.728 177.039 175.328 -0.027 0.000 1.090 180 H CA 1.279 57.309 56.048 -0.030 0.000 1.327 180 H CB 0.021 29.772 29.762 -0.018 0.000 1.383 180 H HN 0.049 nan 8.280 nan 0.000 0.508 181 L N 0.138 121.364 121.223 0.005 0.000 2.552 181 L HA 0.007 4.347 4.340 0.000 0.000 0.227 181 L C 0.218 177.043 176.870 -0.075 0.000 1.146 181 L CA -0.427 54.380 54.840 -0.057 0.000 0.858 181 L CB -0.171 41.893 42.059 0.009 0.000 0.969 181 L HN 0.171 nan 8.230 nan 0.000 0.451 182 L N 1.847 123.033 121.223 -0.061 0.000 2.525 182 L HA 0.086 4.426 4.340 0.000 0.000 0.278 182 L C -1.125 175.704 176.870 -0.067 0.000 1.218 182 L CA -1.184 53.627 54.840 -0.049 0.000 0.878 182 L CB -0.411 41.626 42.059 -0.037 0.000 1.127 182 L HN -0.059 nan 8.230 nan 0.000 0.492 211 Y N 4.086 124.371 120.300 -0.025 0.000 2.486 211 Y HA 0.599 5.149 4.550 0.000 0.000 0.348 211 Y C 0.144 176.042 175.900 -0.003 0.000 1.000 211 Y CA -1.085 57.008 58.100 -0.012 0.000 1.253 211 Y CB 0.314 38.773 38.460 -0.002 0.000 1.140 211 Y HN 0.737 nan 8.280 nan 0.000 0.526 212 L N 9.021 129.920 121.223 -0.539 0.000 2.417 212 L HA 0.202 4.542 4.340 0.000 0.000 0.268 212 L C -1.393 175.242 176.870 -0.392 0.000 1.158 212 L CA -1.754 52.879 54.840 -0.345 0.000 0.819 212 L CB 0.675 42.583 42.059 -0.252 0.000 1.112 212 L HN 0.515 nan 8.230 nan 0.000 0.458 213 P HA -0.085 nan 4.420 nan 0.000 0.214 213 P C 0.007 177.296 177.300 -0.018 0.000 1.163 213 P CA 1.234 64.338 63.100 0.006 0.000 0.883 213 P CB 0.258 32.008 31.700 0.083 0.000 0.788 214 R N -1.359 119.134 120.500 -0.011 0.000 2.885 214 R HA 0.331 4.672 4.340 0.000 0.000 0.260 214 R C -0.740 175.560 176.300 0.000 0.000 1.107 214 R CA -1.055 55.049 56.100 0.006 0.000 0.978 214 R CB 0.844 31.176 30.300 0.053 0.000 1.227 214 R HN -0.181 nan 8.270 nan 0.000 0.473 215 K N 0.611 121.016 120.400 0.009 0.000 2.414 215 K HA 0.156 4.476 4.320 0.000 0.000 0.272 215 K C -0.908 175.745 176.600 0.088 0.000 0.993 215 K CA 0.141 56.444 56.287 0.028 0.000 0.964 215 K CB 0.454 32.958 32.500 0.006 0.000 0.925 215 K HN 0.313 nan 8.250 nan 0.000 0.487 216 F N 1.303 121.213 119.950 -0.066 0.000 2.493 216 F HA 0.368 4.895 4.527 0.000 0.000 0.329 216 F C -0.768 174.999 175.800 -0.055 0.000 1.126 216 F CA -0.703 57.261 58.000 -0.060 0.000 0.937 216 F CB 1.866 40.832 39.000 -0.055 0.000 1.146 216 F HN 0.447 nan 8.300 nan 0.000 0.442 217 K N 3.940 124.153 120.400 -0.313 0.000 2.292 217 K HA 0.636 4.957 4.320 0.000 0.000 0.257 217 K C -1.110 175.345 176.600 -0.241 0.000 0.940 217 K CA -0.818 55.357 56.287 -0.188 0.000 0.811 217 K CB 2.248 34.639 32.500 -0.181 0.000 1.120 217 K HN 0.553 nan 8.250 nan 0.000 0.428 218 T N 0.870 115.382 114.554 -0.070 0.000 2.906 218 T HA 0.544 4.894 4.350 0.000 0.000 0.295 218 T C -0.610 174.080 174.700 -0.017 0.000 1.061 218 T CA -0.833 61.250 62.100 -0.029 0.000 1.000 218 T CB 1.848 70.798 68.868 0.137 0.000 1.103 218 T HN 0.761 nan 8.240 nan 0.000 0.486 219 T N -1.608 112.932 114.554 -0.024 0.000 2.864 219 T HA 0.747 5.098 4.350 0.000 0.000 0.299 219 T C -1.412 173.310 174.700 0.037 0.000 1.166 219 T CA -0.725 61.372 62.100 -0.005 0.000 1.007 219 T CB 1.394 70.228 68.868 -0.055 0.000 1.219 219 T HN 0.368 nan 8.240 nan 0.000 0.506 220 V N 1.923 121.866 119.914 0.050 0.000 2.407 220 V HA 0.619 4.739 4.120 0.000 0.000 0.291 220 V C -0.445 175.712 176.094 0.105 0.000 1.018 220 V CA -0.675 61.667 62.300 0.070 0.000 0.842 220 V CB 1.465 33.334 31.823 0.077 0.000 0.996 220 V HN 0.944 nan 8.190 nan 0.000 0.426 221 V N 5.715 125.708 119.914 0.133 0.000 2.581 221 V HA 0.583 4.704 4.120 0.000 0.000 0.303 221 V C -0.288 175.942 176.094 0.228 0.000 1.041 221 V CA -0.654 61.740 62.300 0.158 0.000 0.907 221 V CB 2.136 34.052 31.823 0.155 0.000 0.994 221 V HN 0.693 nan 8.190 nan 0.000 0.442 222 I N 5.000 125.709 120.570 0.232 0.000 2.405 222 I HA 0.368 4.538 4.170 0.000 0.000 0.280 222 I C -2.477 173.815 176.117 0.293 0.000 1.027 222 I CA -1.864 59.577 61.300 0.235 0.000 1.161 222 I CB 1.791 39.910 38.000 0.198 0.000 1.300 222 I HN 0.406 nan 8.210 nan 0.000 0.463 223 P HA 0.025 nan 4.420 nan 0.000 0.268 223 P C -1.946 175.524 177.300 0.282 0.000 1.208 223 P CA -0.717 62.572 63.100 0.314 0.000 0.777 223 P CB 0.077 31.848 31.700 0.118 0.000 0.875 224 P HA 0.066 nan 4.420 nan 0.000 0.256 224 P C -0.375 177.262 177.300 0.562 0.000 1.384 224 P CA 0.423 63.743 63.100 0.367 0.000 0.879 224 P CB 0.513 32.354 31.700 0.236 0.000 1.403 225 Q N 0.758 120.849 119.800 0.485 0.000 2.257 225 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 225 Q C 0.072 176.160 176.000 0.147 0.000 0.920 225 Q CA -0.293 55.693 55.803 0.306 0.000 0.927 225 Q CB 0.806 29.639 28.738 0.158 0.000 1.229 225 Q HN -0.147 nan 8.270 nan 0.000 0.433 226 N N 1.780 120.421 118.700 -0.098 0.000 2.535 226 N HA -0.026 4.714 4.740 0.000 0.000 0.294 226 N C 0.025 175.425 175.510 -0.182 0.000 1.408 226 N CA -0.075 52.728 53.050 -0.412 0.000 0.927 226 N CB 0.434 38.411 38.487 -0.850 0.000 1.276 226 N HN 0.574 nan 8.380 nan 0.000 0.505 227 D N 0.060 120.415 120.400 -0.076 0.000 2.149 227 D HA -0.209 4.431 4.640 0.000 0.000 0.198 227 D C 1.596 177.864 176.300 -0.053 0.000 0.990 227 D CA 0.932 54.906 54.000 -0.045 0.000 0.839 227 D CB -0.309 40.478 40.800 -0.022 0.000 0.948 227 D HN 0.523 nan 8.370 nan 0.000 0.460 228 I N -2.278 118.254 120.570 -0.064 0.000 3.334 228 I HA 0.085 4.255 4.170 0.000 0.000 0.282 228 I C -0.248 175.814 176.117 -0.092 0.000 1.313 228 I CA -0.303 60.961 61.300 -0.061 0.000 1.396 228 I CB -0.966 37.010 38.000 -0.039 0.000 1.054 228 I HN -0.287 nan 8.210 nan 0.000 0.495 229 D N 1.208 121.534 120.400 -0.123 0.000 2.927 229 D HA -0.174 4.466 4.640 0.000 0.000 0.236 229 D C 1.088 177.298 176.300 -0.150 0.000 1.163 229 D CA 1.019 54.947 54.000 -0.120 0.000 0.801 229 D CB -0.578 40.180 40.800 -0.070 0.000 0.975 229 D HN 0.608 nan 8.370 nan 0.000 0.413 230 L N -0.468 120.613 121.223 -0.238 0.000 2.129 230 L HA -0.155 4.185 4.340 0.000 0.000 0.212 230 L C 1.985 178.650 176.870 -0.341 0.000 1.087 230 L CA 1.601 56.259 54.840 -0.303 0.000 0.757 230 L CB -0.640 41.195 42.059 -0.374 0.000 0.896 230 L HN 0.305 nan 8.230 nan 0.000 0.434 231 H N 0.231 119.232 119.070 -0.114 0.000 2.567 231 H HA 0.211 4.767 4.556 0.000 0.000 0.276 231 H C 1.915 177.174 175.328 -0.115 0.000 1.016 231 H CA 0.901 56.889 56.048 -0.101 0.000 1.186 231 H CB 0.080 29.801 29.762 -0.068 0.000 1.351 231 H HN 0.630 nan 8.280 nan 0.000 0.605 232 A N 0.250 123.032 122.820 -0.062 0.000 2.308 232 A HA 0.067 4.387 4.320 0.000 0.000 0.217 232 A C 0.675 178.174 177.584 -0.141 0.000 1.216 232 A CA -0.275 51.711 52.037 -0.085 0.000 0.864 232 A CB 0.220 19.175 19.000 -0.076 0.000 0.902 232 A HN 0.209 nan 8.150 nan 0.000 0.499 233 N N -0.321 118.266 118.700 -0.187 0.000 2.335 233 N HA 0.151 4.891 4.740 0.000 0.000 0.304 233 N C -0.682 174.621 175.510 -0.345 0.000 1.135 233 N CA -0.575 52.322 53.050 -0.255 0.000 0.817 233 N CB 1.465 39.808 38.487 -0.240 0.000 1.294 233 N HN 0.089 nan 8.380 nan 0.000 0.497 234 D N 0.633 120.738 120.400 -0.491 0.000 2.117 234 D HA -0.084 4.557 4.640 0.000 0.000 0.198 234 D C 0.413 176.347 176.300 -0.611 0.000 0.982 234 D CA 1.459 55.055 54.000 -0.672 0.000 0.828 234 D CB 0.601 40.597 40.800 -1.341 0.000 0.967 234 D HN 0.414 nan 8.370 nan 0.000 0.464 235 M N 0.728 119.999 119.600 -0.547 0.000 2.267 235 M HA 0.239 4.719 4.480 0.000 0.000 0.289 235 M C -2.091 173.943 176.300 -0.445 0.000 1.043 235 M CA -0.513 54.514 55.300 -0.455 0.000 0.928 235 M CB 2.223 34.701 32.600 -0.204 0.000 1.613 235 M HN -0.306 nan 8.290 nan 0.000 0.450 236 N N 4.627 122.983 118.700 -0.572 0.000 2.295 236 N HA 0.455 5.195 4.740 0.000 0.000 0.293 236 N C -1.997 173.155 175.510 -0.596 0.000 1.040 236 N CA -0.329 52.449 53.050 -0.453 0.000 0.840 236 N CB 1.857 40.141 38.487 -0.338 0.000 1.468 236 N HN 0.516 nan 8.380 nan 0.000 0.478 237 F N 1.087 120.868 119.950 -0.282 0.000 2.332 237 F HA 0.278 4.805 4.527 0.000 0.000 0.368 237 F C 0.443 176.161 175.800 -0.136 0.000 1.110 237 F CA -0.776 56.990 58.000 -0.389 0.000 1.087 237 F CB 1.116 39.516 39.000 -1.001 0.000 1.235 237 F HN 0.059 nan 8.300 nan 0.000 0.470 238 V N 4.225 124.214 119.914 0.126 0.000 2.389 238 V HA 0.434 4.554 4.120 0.000 0.000 0.264 238 V C 0.580 176.855 176.094 0.301 0.000 1.049 238 V CA -0.932 61.443 62.300 0.124 0.000 0.932 238 V CB 0.519 32.224 31.823 -0.197 0.000 1.011 238 V HN 0.826 nan 8.190 nan 0.000 0.475 239 A N 7.454 130.486 122.820 0.353 0.000 2.520 239 A HA 0.472 4.792 4.320 0.000 0.000 0.245 239 A C -0.189 177.435 177.584 0.067 0.000 1.072 239 A CA 0.107 52.259 52.037 0.191 0.000 0.761 239 A CB -0.143 18.967 19.000 0.182 0.000 1.004 239 A HN 0.614 nan 8.150 nan 0.000 0.499 240 I N 1.913 122.471 120.570 -0.021 0.000 2.418 240 I HA 0.528 4.698 4.170 0.000 0.000 0.287 240 I C 0.431 176.536 176.117 -0.020 0.000 1.008 240 I CA -0.210 61.112 61.300 0.036 0.000 1.104 240 I CB 0.948 39.042 38.000 0.156 0.000 1.264 240 I HN 0.725 nan 8.210 nan 0.000 0.438 241 A N 6.029 128.850 122.820 0.002 0.000 2.355 241 A HA 0.814 5.134 4.320 0.000 0.000 0.324 241 A C -0.500 177.085 177.584 0.002 0.000 1.117 241 A CA -0.549 51.485 52.037 -0.006 0.000 0.785 241 A CB 1.578 20.587 19.000 0.015 0.000 1.254 241 A HN 0.706 nan 8.150 nan 0.000 0.453 242 E N 0.851 121.049 120.200 -0.003 0.000 2.244 242 E HA 0.346 4.696 4.350 0.000 0.000 0.260 242 E C -1.128 175.474 176.600 0.004 0.000 0.884 242 E CA -0.656 55.743 56.400 -0.002 0.000 0.777 242 E CB 1.027 30.722 29.700 -0.008 0.000 1.197 242 E HN 0.781 nan 8.360 nan 0.000 0.416 243 N N 2.100 120.805 118.700 0.008 0.000 2.738 243 N HA -0.246 4.494 4.740 0.000 0.000 0.249 243 N C 0.571 176.092 175.510 0.017 0.000 1.047 243 N CA 0.328 53.384 53.050 0.011 0.000 0.707 243 N CB -0.858 37.633 38.487 0.007 0.000 0.937 243 N HN 0.948 nan 8.380 nan 0.000 0.545 244 G N -0.318 108.496 108.800 0.024 0.000 2.155 244 G HA2 -0.401 3.559 3.960 0.000 0.000 0.257 244 G HA3 -0.401 3.559 3.960 0.000 0.000 0.257 244 G C -0.048 174.872 174.900 0.034 0.000 0.983 244 G CA 1.081 46.201 45.100 0.033 0.000 0.676 244 G HN 0.817 nan 8.290 nan 0.000 0.528 245 K N -0.374 120.039 120.400 0.022 0.000 2.422 245 K HA 0.717 5.038 4.320 0.000 0.000 0.251 245 K C -0.453 176.141 176.600 -0.009 0.000 0.933 245 K CA -1.323 54.974 56.287 0.017 0.000 0.798 245 K CB 1.444 33.953 32.500 0.015 0.000 1.238 245 K HN -0.018 nan 8.250 nan 0.000 0.428 246 L N 3.444 124.649 121.223 -0.029 0.000 2.416 246 L HA 0.064 4.405 4.340 0.000 0.000 0.272 246 L C 1.064 177.848 176.870 -0.143 0.000 1.161 246 L CA 0.351 55.116 54.840 -0.125 0.000 0.845 246 L CB 1.469 43.403 42.059 -0.208 0.000 1.119 246 L HN 0.704 nan 8.230 nan 0.000 0.464 247 V N -0.284 119.536 119.914 -0.156 0.000 3.570 247 V HA 0.799 4.919 4.120 0.000 0.000 0.257 247 V C 0.647 176.650 176.094 -0.151 0.000 1.272 247 V CA 0.704 62.949 62.300 -0.093 0.000 1.079 247 V CB 0.093 31.921 31.823 0.008 0.000 0.829 247 V HN 0.814 nan 8.190 nan 0.000 0.454 248 G N -0.474 108.141 108.800 -0.308 0.000 2.427 248 G HA2 0.562 4.522 3.960 0.000 0.000 0.306 248 G HA3 0.562 4.522 3.960 0.000 0.000 0.306 248 G C -2.159 172.305 174.900 -0.726 0.000 1.280 248 G CA -0.587 44.185 45.100 -0.546 0.000 0.837 248 G HN 0.094 nan 8.290 nan 0.000 0.482 249 F N 0.032 119.765 119.950 -0.362 0.000 2.601 249 F HA 0.544 5.071 4.527 0.000 0.000 0.309 249 F C -0.254 175.496 175.800 -0.084 0.000 1.089 249 F CA -1.087 56.843 58.000 -0.118 0.000 0.940 249 F CB 2.513 41.523 39.000 0.016 0.000 1.273 249 F HN 0.178 nan 8.300 nan 0.000 0.450 250 N N 1.852 120.685 118.700 0.222 0.000 2.479 250 N HA 0.424 5.164 4.740 0.000 0.000 0.285 250 N C -1.324 174.178 175.510 -0.014 0.000 1.075 250 N CA -0.426 52.688 53.050 0.108 0.000 0.967 250 N CB 1.745 40.192 38.487 -0.067 0.000 1.137 250 N HN 0.514 nan 8.380 nan 0.000 0.472 251 L N 3.209 124.384 121.223 -0.080 0.000 2.282 251 L HA 0.525 4.865 4.340 0.000 0.000 0.288 251 L C -1.399 175.256 176.870 -0.358 0.000 1.033 251 L CA -0.415 54.246 54.840 -0.299 0.000 0.807 251 L CB 0.700 42.592 42.059 -0.277 0.000 1.209 251 L HN 0.342 nan 8.230 nan 0.000 0.423 252 L N 5.827 126.786 121.223 -0.440 0.000 2.362 252 L HA 0.723 5.063 4.340 0.000 0.000 0.275 252 L C -0.815 175.730 176.870 -0.543 0.000 0.998 252 L CA -0.317 54.295 54.840 -0.380 0.000 0.820 252 L CB 2.159 44.076 42.059 -0.237 0.000 1.270 252 L HN 0.336 nan 8.230 nan 0.000 0.415 253 V N 1.457 120.997 119.914 -0.623 0.000 2.789 253 V HA 0.814 4.934 4.120 0.000 0.000 0.311 253 V C 0.559 176.397 176.094 -0.427 0.000 1.073 253 V CA 0.007 61.907 62.300 -0.666 0.000 0.921 253 V CB 1.683 32.814 31.823 -1.153 0.000 1.009 253 V HN 0.834 nan 8.190 nan 0.000 0.426 254 G N 2.813 111.385 108.800 -0.381 0.000 2.154 254 G HA2 -0.066 3.894 3.960 0.000 0.000 0.186 254 G HA3 -0.066 3.894 3.960 0.000 0.000 0.186 254 G C 0.383 175.166 174.900 -0.195 0.000 1.000 254 G CA -0.188 44.750 45.100 -0.271 0.000 0.664 254 G HN 1.365 nan 8.290 nan 0.000 0.513 255 G N -0.568 108.115 108.800 -0.197 0.000 2.507 255 G HA2 0.810 4.770 3.960 0.000 0.000 0.271 255 G HA3 0.810 4.770 3.960 0.000 0.000 0.271 255 G C 0.296 175.094 174.900 -0.170 0.000 1.189 255 G CA -0.064 44.959 45.100 -0.128 0.000 0.859 255 G HN 1.579 nan 8.290 nan 0.000 0.542 256 G N -0.552 108.168 108.800 -0.134 0.000 2.503 256 G HA2 0.388 4.348 3.960 0.000 0.000 0.305 256 G HA3 0.388 4.348 3.960 0.000 0.000 0.305 256 G C -0.010 174.824 174.900 -0.110 0.000 1.575 256 G CA -0.735 44.277 45.100 -0.148 0.000 0.890 256 G HN 0.610 nan 8.290 nan 0.000 0.612 257 L N 0.759 121.927 121.223 -0.091 0.000 2.701 257 L HA 0.291 4.631 4.340 0.000 0.000 0.238 257 L C 1.636 178.469 176.870 -0.062 0.000 1.106 257 L CA -0.008 54.788 54.840 -0.073 0.000 0.898 257 L CB 0.740 42.755 42.059 -0.072 0.000 1.188 257 L HN 0.519 nan 8.230 nan 0.000 0.508 258 S N 1.607 117.275 115.700 -0.054 0.000 2.549 258 S HA 0.386 4.856 4.470 0.000 0.000 0.286 258 S C -0.118 174.490 174.600 0.013 0.000 1.314 258 S CA -0.367 57.816 58.200 -0.029 0.000 1.062 258 S CB 0.116 63.305 63.200 -0.018 0.000 0.865 258 S HN 0.270 nan 8.310 nan 0.000 0.498 259 I N 0.857 121.437 120.570 0.016 0.000 3.279 259 I HA 0.727 4.897 4.170 0.000 0.000 0.315 259 I C -0.923 175.221 176.117 0.046 0.000 1.187 259 I CA -1.125 60.235 61.300 0.101 0.000 0.953 259 I CB 2.157 40.265 38.000 0.180 0.000 1.279 259 I HN 0.494 nan 8.210 nan 0.000 0.465 260 E N 1.084 121.354 120.200 0.116 0.000 2.234 260 E HA 0.356 4.706 4.350 0.000 0.000 0.266 260 E C -1.251 175.435 176.600 0.143 0.000 0.877 260 E CA -0.834 55.591 56.400 0.043 0.000 0.758 260 E CB 1.030 30.748 29.700 0.030 0.000 1.170 260 E HN 0.549 nan 8.360 nan 0.000 0.415 261 H N 1.968 121.140 119.070 0.170 0.000 3.125 261 H HA 0.021 4.578 4.556 0.001 0.000 0.310 261 H C 1.257 176.647 175.328 0.104 0.000 0.980 261 H CA 1.668 57.840 56.048 0.207 0.000 1.422 261 H CB 0.860 30.700 29.762 0.131 0.000 1.432 261 H HN 0.958 nan 8.280 nan 0.000 0.577 262 G N 3.623 112.565 108.800 0.236 0.000 2.196 262 G HA2 -0.327 3.633 3.960 0.000 0.000 0.268 262 G HA3 -0.327 3.633 3.960 0.000 0.000 0.268 262 G C 0.548 175.237 174.900 -0.352 0.000 0.975 262 G CA 0.431 45.478 45.100 -0.088 0.000 0.648 262 G HN 0.673 nan 8.290 nan 0.000 0.538 263 N N 0.544 119.013 118.700 -0.386 0.000 2.589 263 N HA 0.320 5.060 4.740 0.000 0.000 0.232 263 N C 1.205 176.320 175.510 -0.659 0.000 1.015 263 N CA -0.409 52.425 53.050 -0.361 0.000 0.931 263 N CB 0.425 38.828 38.487 -0.138 0.000 1.150 263 N HN 0.374 nan 8.380 nan 0.000 0.512 264 K N 1.792 121.692 120.400 -0.833 0.000 2.555 264 K HA 0.005 4.325 4.320 0.000 0.000 0.193 264 K C 0.657 177.113 176.600 -0.240 0.000 1.032 264 K CA 0.643 56.334 56.287 -0.993 0.000 1.004 264 K CB 0.448 32.513 32.500 -0.726 0.000 0.804 264 K HN 0.421 nan 8.250 nan 0.000 0.496 265 K N 0.606 120.934 120.400 -0.120 0.000 2.367 265 K HA -0.005 4.315 4.320 0.000 0.000 0.194 265 K C 0.657 177.304 176.600 0.078 0.000 1.027 265 K CA 0.398 56.702 56.287 0.028 0.000 1.075 265 K CB 0.638 33.099 32.500 -0.065 0.000 0.845 265 K HN 0.161 nan 8.250 nan 0.000 0.529 266 T N -0.949 113.689 114.554 0.141 0.000 2.925 266 T HA 0.534 4.884 4.350 0.000 0.000 0.285 266 T C -0.632 174.363 174.700 0.492 0.000 1.021 266 T CA -0.780 61.434 62.100 0.191 0.000 1.042 266 T CB 0.949 69.915 68.868 0.163 0.000 1.037 266 T HN 0.156 nan 8.240 nan 0.000 0.481 267 Y N -1.318 119.252 120.300 0.450 0.000 2.662 267 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 267 Y C -0.743 175.194 175.900 0.062 0.000 1.185 267 Y CA -1.930 56.336 58.100 0.277 0.000 1.074 267 Y CB 0.558 39.177 38.460 0.265 0.000 1.330 267 Y HN 0.956 nan 8.280 nan 0.000 0.458 268 A N 2.875 125.805 122.820 0.184 0.000 2.327 268 A HA 0.820 5.140 4.320 0.000 0.000 0.283 268 A C -0.345 177.309 177.584 0.117 0.000 1.127 268 A CA -0.683 51.385 52.037 0.053 0.000 0.810 268 A CB 0.817 19.799 19.000 -0.030 0.000 1.066 268 A HN 0.817 nan 8.150 nan 0.000 0.492 269 R N 0.742 121.270 120.500 0.046 0.000 2.673 269 R HA 0.522 4.863 4.340 0.000 0.000 0.281 269 R C -0.396 175.901 176.300 -0.005 0.000 0.991 269 R CA -0.171 55.954 56.100 0.042 0.000 0.896 269 R CB 1.786 32.134 30.300 0.081 0.000 1.201 269 R HN 0.875 nan 8.270 nan 0.000 0.457 270 T N 0.302 114.848 114.554 -0.014 0.000 2.874 270 T HA 0.611 4.961 4.350 0.000 0.000 0.281 270 T C 0.403 175.179 174.700 0.126 0.000 0.994 270 T CA -0.750 61.372 62.100 0.036 0.000 1.015 270 T CB 1.501 70.243 68.868 -0.209 0.000 1.028 270 T HN 0.611 nan 8.240 nan 0.000 0.523 271 A N 1.470 124.504 122.820 0.357 0.000 2.340 271 A HA 0.595 4.916 4.320 0.000 0.000 0.268 271 A C 0.436 178.086 177.584 0.109 0.000 1.100 271 A CA -0.730 51.358 52.037 0.086 0.000 0.803 271 A CB 0.101 19.039 19.000 -0.104 0.000 1.043 271 A HN 0.806 nan 8.150 nan 0.000 0.488 272 S N 0.958 116.671 115.700 0.021 0.000 2.525 272 S HA 0.315 4.785 4.470 0.000 0.000 0.290 272 S C -0.302 174.362 174.600 0.107 0.000 1.152 272 S CA -0.566 57.689 58.200 0.092 0.000 1.072 272 S CB 1.038 64.317 63.200 0.133 0.000 1.027 272 S HN 0.723 nan 8.310 nan 0.000 0.500 273 E N 1.249 121.535 120.200 0.144 0.000 2.316 273 E HA 0.133 4.483 4.350 0.000 0.000 0.275 273 E C -0.361 176.379 176.600 0.233 0.000 1.029 273 E CA -0.049 56.432 56.400 0.135 0.000 0.871 273 E CB 0.392 30.178 29.700 0.144 0.000 1.022 273 E HN 0.499 nan 8.360 nan 0.000 0.418 274 F N 0.983 120.787 119.950 -0.245 0.000 2.453 274 F HA 0.312 4.839 4.527 0.000 0.000 0.284 274 F C 1.187 176.698 175.800 -0.481 0.000 1.065 274 F CA 0.968 58.711 58.000 -0.428 0.000 1.411 274 F CB 0.447 39.008 39.000 -0.731 0.000 1.131 274 F HN 0.651 nan 8.300 nan 0.000 0.582 275 G N -1.546 107.142 108.800 -0.188 0.000 2.356 275 G HA2 0.167 4.127 3.960 0.000 0.000 0.288 275 G HA3 0.167 4.127 3.960 0.000 0.000 0.288 275 G C -2.213 172.801 174.900 0.190 0.000 1.302 275 G CA -0.872 44.233 45.100 0.007 0.000 0.887 275 G HN 0.002 nan 8.290 nan 0.000 0.521 276 Y N 0.306 120.749 120.300 0.237 0.000 2.420 276 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 276 Y C -0.074 176.051 175.900 0.375 0.000 1.094 276 Y CA -0.869 57.384 58.100 0.255 0.000 1.126 276 Y CB 1.546 40.098 38.460 0.154 0.000 1.217 276 Y HN 0.863 nan 8.280 nan 0.000 0.462 277 L N 4.122 125.099 121.223 -0.409 0.000 2.408 277 L HA 0.807 5.147 4.340 0.000 0.000 0.268 277 L C -3.123 173.365 176.870 -0.636 0.000 0.986 277 L CA -2.432 52.256 54.840 -0.252 0.000 0.820 277 L CB 1.940 44.045 42.059 0.076 0.000 1.303 277 L HN 0.372 nan 8.230 nan 0.000 0.411 278 P HA 0.144 nan 4.420 nan 0.000 0.272 278 P C 0.624 177.746 177.300 -0.296 0.000 1.223 278 P CA -0.481 62.486 63.100 -0.221 0.000 0.784 278 P CB 0.822 32.480 31.700 -0.071 0.000 0.923 279 L N 3.084 124.098 121.223 -0.347 0.000 2.089 279 L HA -0.244 4.097 4.340 0.000 0.000 0.213 279 L C 2.081 178.729 176.870 -0.370 0.000 1.079 279 L CA 1.954 56.519 54.840 -0.457 0.000 0.758 279 L CB -1.249 40.564 42.059 -0.409 0.000 0.891 279 L HN 0.522 nan 8.230 nan 0.000 0.433 280 E N -2.299 117.721 120.200 -0.301 0.000 2.267 280 E HA -0.256 4.094 4.350 0.000 0.000 0.197 280 E C 1.100 177.533 176.600 -0.278 0.000 0.998 280 E CA 1.515 57.751 56.400 -0.273 0.000 0.830 280 E CB -0.548 28.939 29.700 -0.355 0.000 0.751 280 E HN 0.617 nan 8.360 nan 0.000 0.491 281 H N 0.509 119.520 119.070 -0.098 0.000 2.529 281 H HA 0.178 4.735 4.556 0.000 0.000 0.277 281 H C 1.368 176.637 175.328 -0.097 0.000 1.004 281 H CA 0.750 56.746 56.048 -0.087 0.000 1.167 281 H CB 0.301 30.005 29.762 -0.097 0.000 1.445 281 H HN 0.179 nan 8.280 nan 0.000 0.554 282 T N 1.407 115.900 114.554 -0.100 0.000 2.607 282 T HA -0.140 4.210 4.350 0.000 0.000 0.267 282 T C 2.358 176.962 174.700 -0.159 0.000 1.049 282 T CA 1.066 63.022 62.100 -0.240 0.000 1.162 282 T CB -0.225 68.275 68.868 -0.613 0.000 0.863 282 T HN 0.267 nan 8.240 nan 0.000 0.424 283 L N 0.659 121.814 121.223 -0.112 0.000 2.093 283 L HA -0.057 4.283 4.340 0.000 0.000 0.208 283 L C 3.091 179.875 176.870 -0.143 0.000 1.085 283 L CA 1.137 55.825 54.840 -0.254 0.000 0.755 283 L CB -0.772 41.013 42.059 -0.457 0.000 0.904 283 L HN 0.267 nan 8.230 nan 0.000 0.435 284 A N -0.222 122.578 122.820 -0.034 0.000 1.902 284 A HA -0.132 4.188 4.320 0.000 0.000 0.217 284 A C 2.346 179.957 177.584 0.045 0.000 1.181 284 A CA 1.640 53.689 52.037 0.021 0.000 0.623 284 A CB -0.736 18.282 19.000 0.030 0.000 0.818 284 A HN 0.184 nan 8.150 nan 0.000 0.443 285 V N -0.208 119.750 119.914 0.074 0.000 2.358 285 V HA -0.212 3.908 4.120 0.000 0.000 0.246 285 V C 3.052 179.278 176.094 0.220 0.000 1.047 285 V CA 1.807 64.198 62.300 0.152 0.000 1.035 285 V CB -1.144 30.825 31.823 0.243 0.000 0.658 285 V HN 0.616 nan 8.190 nan 0.000 0.452 286 A N -0.428 122.540 122.820 0.246 0.000 1.883 286 A HA -0.298 4.022 4.320 0.000 0.000 0.217 286 A C 2.278 179.959 177.584 0.160 0.000 1.186 286 A CA 2.150 54.361 52.037 0.289 0.000 0.624 286 A CB -0.563 18.579 19.000 0.237 0.000 0.822 286 A HN 0.611 nan 8.150 nan 0.000 0.444 287 E N -0.306 119.982 120.200 0.145 0.000 2.077 287 E HA -0.149 4.202 4.350 0.000 0.000 0.193 287 E C 2.178 178.790 176.600 0.020 0.000 0.989 287 E CA 1.068 57.531 56.400 0.105 0.000 0.800 287 E CB -0.258 29.552 29.700 0.183 0.000 0.746 287 E HN 0.549 nan 8.360 nan 0.000 0.452 288 A N 0.399 123.240 122.820 0.035 0.000 1.902 288 A HA -0.149 4.171 4.320 0.000 0.000 0.217 288 A C 2.396 179.973 177.584 -0.012 0.000 1.181 288 A CA 1.494 53.527 52.037 -0.008 0.000 0.623 288 A CB -0.654 18.354 19.000 0.013 0.000 0.818 288 A HN 0.226 nan 8.150 nan 0.000 0.443 289 V N -0.478 119.489 119.914 0.090 0.000 2.295 289 V HA -0.227 3.893 4.120 0.000 0.000 0.246 289 V C 2.579 178.714 176.094 0.069 0.000 1.049 289 V CA 1.949 64.361 62.300 0.187 0.000 1.024 289 V CB -0.813 31.151 31.823 0.234 0.000 0.648 289 V HN 0.369 nan 8.190 nan 0.000 0.447 290 V N 1.012 120.846 119.914 -0.133 0.000 2.255 290 V HA -0.293 3.828 4.120 0.000 0.000 0.247 290 V C 2.849 178.793 176.094 -0.250 0.000 1.051 290 V CA 2.758 64.805 62.300 -0.422 0.000 1.018 290 V CB -1.214 30.324 31.823 -0.474 0.000 0.641 290 V HN 0.849 nan 8.190 nan 0.000 0.445 291 T N -2.972 111.475 114.554 -0.179 0.000 2.821 291 T HA -0.201 4.149 4.350 0.000 0.000 0.267 291 T C 1.790 176.350 174.700 -0.233 0.000 1.046 291 T CA 1.973 63.973 62.100 -0.166 0.000 1.139 291 T CB -0.758 68.030 68.868 -0.132 0.000 0.871 291 T HN 0.459 nan 8.240 nan 0.000 0.454 292 T N 1.863 116.209 114.554 -0.347 0.000 2.708 292 T HA -0.135 4.215 4.350 0.000 0.000 0.266 292 T C 2.042 176.451 174.700 -0.484 0.000 1.037 292 T CA 1.641 63.301 62.100 -0.734 0.000 1.146 292 T CB -0.466 67.704 68.868 -1.163 0.000 0.865 292 T HN 0.474 nan 8.240 nan 0.000 0.435 293 Q N 1.759 121.519 119.800 -0.066 0.000 2.084 293 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 293 Q C 2.260 178.327 176.000 0.112 0.000 0.978 293 Q CA 1.638 57.569 55.803 0.213 0.000 0.844 293 Q CB -0.443 28.518 28.738 0.371 0.000 0.898 293 Q HN 0.469 nan 8.270 nan 0.000 0.426 294 R N -0.224 120.274 120.500 -0.002 0.000 2.091 294 R HA -0.171 4.170 4.340 0.000 0.000 0.238 294 R C 1.061 177.394 176.300 0.055 0.000 1.136 294 R CA 1.950 58.050 56.100 0.000 0.000 0.959 294 R CB -0.272 29.992 30.300 -0.059 0.000 0.856 294 R HN 0.360 nan 8.270 nan 0.000 0.437 295 D N -0.752 119.665 120.400 0.027 0.000 2.137 295 D HA -0.135 4.505 4.640 0.000 0.000 0.202 295 D C 1.577 178.083 176.300 0.343 0.000 0.970 295 D CA 0.922 55.001 54.000 0.132 0.000 0.837 295 D CB -0.285 40.558 40.800 0.072 0.000 0.981 295 D HN 0.363 nan 8.370 nan 0.000 0.475 296 W N 1.904 123.227 121.300 0.038 0.000 3.003 296 W HA 0.335 4.995 4.660 0.000 0.000 0.257 296 W C 1.271 177.855 176.519 0.109 0.000 1.308 296 W CA -0.758 56.627 57.345 0.066 0.000 1.529 296 W CB -0.991 28.507 29.460 0.063 0.000 1.115 296 W HN -0.217 nan 8.180 nan 0.000 0.659 297 G N 1.822 110.819 108.800 0.329 0.000 2.474 297 G HA2 -0.137 3.823 3.960 0.000 0.000 0.233 297 G HA3 -0.137 3.823 3.960 0.000 0.000 0.233 297 G C 0.295 175.306 174.900 0.186 0.000 1.278 297 G CA -0.359 44.890 45.100 0.249 0.000 0.861 297 G HN -0.052 nan 8.290 nan 0.000 0.567 298 N N 0.667 119.460 118.700 0.155 0.000 2.412 298 N HA -0.000 4.740 4.740 0.000 0.000 0.258 298 N C 1.335 176.895 175.510 0.085 0.000 1.236 298 N CA -0.278 52.832 53.050 0.100 0.000 0.882 298 N CB 0.645 39.170 38.487 0.064 0.000 1.066 298 N HN 0.434 nan 8.380 nan 0.000 0.465 299 R N 2.305 122.847 120.500 0.069 0.000 2.105 299 R HA 0.023 4.364 4.340 0.000 0.000 0.214 299 R C 1.635 177.961 176.300 0.043 0.000 1.091 299 R CA 0.955 57.093 56.100 0.063 0.000 1.007 299 R CB -0.903 29.432 30.300 0.059 0.000 0.912 299 R HN 0.583 nan 8.270 nan 0.000 0.450 300 T N 1.160 115.730 114.554 0.027 0.000 2.614 300 T HA -0.130 4.220 4.350 0.000 0.000 0.263 300 T C 0.607 175.311 174.700 0.007 0.000 1.055 300 T CA 1.258 63.366 62.100 0.013 0.000 1.162 300 T CB -0.260 68.610 68.868 0.003 0.000 0.863 300 T HN 0.129 nan 8.240 nan 0.000 0.414 301 D N -0.048 120.349 120.400 -0.005 0.000 2.168 301 D HA 0.299 4.939 4.640 0.000 0.000 0.246 301 D C 0.845 177.135 176.300 -0.016 0.000 1.050 301 D CA -0.660 53.326 54.000 -0.024 0.000 0.857 301 D CB 1.291 42.055 40.800 -0.060 0.000 1.169 301 D HN 0.069 nan 8.370 nan 0.000 0.453 302 R N 2.716 123.210 120.500 -0.009 0.000 2.161 302 R HA 0.070 4.411 4.340 0.000 0.000 0.213 302 R C 0.948 177.239 176.300 -0.014 0.000 1.055 302 R CA 0.787 56.893 56.100 0.010 0.000 0.996 302 R CB 0.189 30.506 30.300 0.027 0.000 0.901 302 R HN 0.277 nan 8.270 nan 0.000 0.456 303 K N 0.004 120.366 120.400 -0.064 0.000 2.486 303 K HA -0.012 4.308 4.320 0.000 0.000 0.194 303 K C 0.977 177.405 176.600 -0.287 0.000 1.033 303 K CA 0.699 56.920 56.287 -0.109 0.000 1.004 303 K CB 0.054 32.478 32.500 -0.127 0.000 0.798 303 K HN 0.234 nan 8.250 nan 0.000 0.495 304 N N -0.014 118.516 118.700 -0.282 0.000 2.197 304 N HA 0.122 4.862 4.740 0.000 0.000 0.228 304 N C 0.587 176.072 175.510 -0.042 0.000 1.212 304 N CA 0.038 52.798 53.050 -0.483 0.000 0.883 304 N CB 0.721 38.984 38.487 -0.373 0.000 1.107 304 N HN 0.083 nan 8.380 nan 0.000 0.519 305 A N 0.455 123.318 122.820 0.072 0.000 2.132 305 A HA 0.057 4.377 4.320 0.000 0.000 0.213 305 A C 1.134 178.841 177.584 0.205 0.000 1.154 305 A CA 0.396 52.517 52.037 0.139 0.000 0.753 305 A CB 0.023 19.082 19.000 0.098 0.000 0.826 305 A HN 0.143 nan 8.150 nan 0.000 0.469 306 K N 0.249 120.809 120.400 0.267 0.000 2.440 306 K HA 0.154 4.474 4.320 0.000 0.000 0.270 306 K C 1.132 177.811 176.600 0.131 0.000 0.980 306 K CA 0.938 57.324 56.287 0.166 0.000 0.953 306 K CB 0.320 32.879 32.500 0.098 0.000 0.925 306 K HN 0.188 nan 8.250 nan 0.000 0.497 307 T N 3.349 117.931 114.554 0.046 0.000 2.737 307 T HA -0.219 4.131 4.350 0.000 0.000 0.269 307 T C 1.297 175.962 174.700 -0.059 0.000 1.040 307 T CA 1.991 64.106 62.100 0.026 0.000 1.142 307 T CB -0.264 68.560 68.868 -0.073 0.000 0.861 307 T HN 0.719 nan 8.240 nan 0.000 0.456 308 K N 0.438 120.730 120.400 -0.180 0.000 2.103 308 K HA -0.187 4.133 4.320 0.000 0.000 0.207 308 K C 1.759 178.272 176.600 -0.145 0.000 1.048 308 K CA 1.671 57.821 56.287 -0.229 0.000 0.930 308 K CB -0.606 31.667 32.500 -0.378 0.000 0.716 308 K HN 0.336 nan 8.250 nan 0.000 0.444 309 Y N 2.365 122.699 120.300 0.057 0.000 2.243 309 Y HA -0.038 4.512 4.550 0.000 0.000 0.293 309 Y C 2.766 178.755 175.900 0.148 0.000 1.124 309 Y CA 1.278 59.434 58.100 0.093 0.000 1.159 309 Y CB -0.724 37.743 38.460 0.011 0.000 1.008 309 Y HN 0.075 nan 8.280 nan 0.000 0.527 310 T N 0.845 115.582 114.554 0.305 0.000 2.684 310 T HA -0.200 4.151 4.350 0.000 0.000 0.267 310 T C 2.145 177.047 174.700 0.337 0.000 1.036 310 T CA 1.417 63.723 62.100 0.344 0.000 1.148 310 T CB -0.672 68.461 68.868 0.441 0.000 0.863 310 T HN 0.217 nan 8.240 nan 0.000 0.436 311 L N 0.815 122.169 121.223 0.218 0.000 2.012 311 L HA -0.135 4.205 4.340 0.000 0.000 0.210 311 L C 2.911 179.891 176.870 0.184 0.000 1.073 311 L CA 1.344 56.283 54.840 0.166 0.000 0.748 311 L CB -0.450 41.613 42.059 0.007 0.000 0.891 311 L HN 0.227 nan 8.230 nan 0.000 0.431 312 E N -0.523 119.788 120.200 0.185 0.000 2.204 312 E HA -0.204 4.146 4.350 0.000 0.000 0.194 312 E C 2.136 178.840 176.600 0.173 0.000 0.989 312 E CA 0.753 57.260 56.400 0.178 0.000 0.824 312 E CB -0.083 29.765 29.700 0.247 0.000 0.756 312 E HN 0.414 nan 8.360 nan 0.000 0.477 313 R N 0.708 121.328 120.500 0.199 0.000 2.055 313 R HA -0.083 4.258 4.340 0.000 0.000 0.226 313 R C 2.403 178.772 176.300 0.114 0.000 1.135 313 R CA 1.543 57.736 56.100 0.154 0.000 0.959 313 R CB 0.065 30.462 30.300 0.162 0.000 0.854 313 R HN 0.171 nan 8.270 nan 0.000 0.431 314 V N -2.654 117.353 119.914 0.155 0.000 3.174 314 V HA 0.375 4.495 4.120 0.000 0.000 0.254 314 V C 0.583 176.758 176.094 0.134 0.000 1.120 314 V CA 0.565 62.930 62.300 0.109 0.000 1.114 314 V CB -0.066 31.834 31.823 0.129 0.000 0.756 314 V HN 0.490 nan 8.190 nan 0.000 0.467 315 G N -0.525 108.375 108.800 0.168 0.000 2.907 315 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 315 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 315 G C -0.148 174.855 174.900 0.172 0.000 1.115 315 G CA -0.376 44.804 45.100 0.133 0.000 0.760 315 G HN 0.589 nan 8.290 nan 0.000 0.620 316 V N 1.884 121.863 119.914 0.109 0.000 2.287 316 V HA -0.180 3.941 4.120 0.000 0.000 0.248 316 V C 2.713 178.783 176.094 -0.041 0.000 1.053 316 V CA 2.710 65.045 62.300 0.058 0.000 1.027 316 V CB -0.384 31.448 31.823 0.015 0.000 0.646 316 V HN 0.790 nan 8.190 nan 0.000 0.447 317 E N -0.005 120.182 120.200 -0.021 0.000 2.153 317 E HA -0.153 4.197 4.350 0.000 0.000 0.194 317 E C 2.328 178.953 176.600 0.042 0.000 0.988 317 E CA 1.707 58.084 56.400 -0.038 0.000 0.811 317 E CB -0.543 29.151 29.700 -0.010 0.000 0.746 317 E HN 0.628 nan 8.360 nan 0.000 0.466 318 T N 0.987 115.618 114.554 0.127 0.000 2.737 318 T HA -0.117 4.233 4.350 0.000 0.000 0.265 318 T C 1.617 176.538 174.700 0.368 0.000 1.038 318 T CA 0.920 63.145 62.100 0.209 0.000 1.144 318 T CB -0.403 68.574 68.868 0.182 0.000 0.866 318 T HN 0.102 nan 8.240 nan 0.000 0.434 319 F N 2.100 122.218 119.950 0.281 0.000 2.134 319 F HA 0.002 4.529 4.527 0.000 0.000 0.299 319 F C 2.351 178.197 175.800 0.076 0.000 1.097 319 F CA 1.307 59.483 58.000 0.294 0.000 1.264 319 F CB -0.181 39.019 39.000 0.333 0.000 1.001 319 F HN -0.033 nan 8.300 nan 0.000 0.479 320 K N 0.210 120.652 120.400 0.070 0.000 2.057 320 K HA -0.171 4.149 4.320 0.000 0.000 0.207 320 K C 2.202 178.859 176.600 0.096 0.000 1.049 320 K CA 1.273 57.453 56.287 -0.179 0.000 0.931 320 K CB -0.417 31.690 32.500 -0.655 0.000 0.714 320 K HN 0.281 nan 8.250 nan 0.000 0.440 321 A N 1.103 123.969 122.820 0.076 0.000 1.933 321 A HA -0.204 4.116 4.320 0.000 0.000 0.218 321 A C 1.975 179.601 177.584 0.071 0.000 1.175 321 A CA 1.954 54.043 52.037 0.087 0.000 0.628 321 A CB -0.553 18.499 19.000 0.087 0.000 0.814 321 A HN 0.514 nan 8.150 nan 0.000 0.444 322 E N -0.147 120.081 120.200 0.046 0.000 2.106 322 E HA -0.087 4.263 4.350 0.000 0.000 0.192 322 E C 1.798 178.333 176.600 -0.108 0.000 0.984 322 E CA 1.369 57.730 56.400 -0.065 0.000 0.806 322 E CB -0.372 29.150 29.700 -0.296 0.000 0.750 322 E HN 0.236 nan 8.360 nan 0.000 0.458 323 V N 1.025 120.915 119.914 -0.040 0.000 2.295 323 V HA -0.249 3.871 4.120 0.000 0.000 0.246 323 V C 2.121 178.241 176.094 0.043 0.000 1.049 323 V CA 2.255 64.596 62.300 0.067 0.000 1.024 323 V CB -0.515 31.534 31.823 0.376 0.000 0.648 323 V HN 0.324 nan 8.190 nan 0.000 0.447 324 E N -0.264 119.972 120.200 0.061 0.000 2.085 324 E HA -0.265 4.085 4.350 0.000 0.000 0.194 324 E C 2.440 178.990 176.600 -0.084 0.000 0.994 324 E CA 1.354 57.705 56.400 -0.083 0.000 0.801 324 E CB -0.221 29.462 29.700 -0.029 0.000 0.743 324 E HN 0.428 nan 8.360 nan 0.000 0.453 325 R N 1.008 121.486 120.500 -0.038 0.000 2.080 325 R HA -0.145 4.195 4.340 0.000 0.000 0.236 325 R C 2.377 178.646 176.300 -0.053 0.000 1.137 325 R CA 1.583 57.661 56.100 -0.037 0.000 0.943 325 R CB -0.014 30.279 30.300 -0.012 0.000 0.846 325 R HN 0.058 nan 8.270 nan 0.000 0.431 326 R N -0.423 120.041 120.500 -0.061 0.000 2.081 326 R HA -0.089 4.251 4.340 0.000 0.000 0.235 326 R C 2.250 178.513 176.300 -0.061 0.000 1.131 326 R CA 1.421 57.483 56.100 -0.063 0.000 0.960 326 R CB -0.298 29.950 30.300 -0.086 0.000 0.856 326 R HN 0.267 nan 8.270 nan 0.000 0.436 327 A N 0.062 122.836 122.820 -0.077 0.000 2.014 327 A HA 0.103 4.423 4.320 0.000 0.000 0.218 327 A C 1.530 179.029 177.584 -0.142 0.000 1.163 327 A CA 1.087 53.064 52.037 -0.099 0.000 0.652 327 A CB -0.283 18.639 19.000 -0.131 0.000 0.808 327 A HN 0.490 nan 8.150 nan 0.000 0.449 328 G N -0.716 107.999 108.800 -0.142 0.000 2.160 328 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 328 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 328 G C 0.140 174.905 174.900 -0.224 0.000 1.022 328 G CA 0.561 45.575 45.100 -0.143 0.000 0.741 328 G HN 1.537 nan 8.290 nan 0.000 0.508 329 I N -4.667 115.727 120.570 -0.293 0.000 3.322 329 I HA 0.934 5.104 4.170 0.000 0.000 0.313 329 I C -0.658 175.282 176.117 -0.295 0.000 1.129 329 I CA -1.760 59.317 61.300 -0.371 0.000 0.963 329 I CB 2.009 39.651 38.000 -0.598 0.000 1.273 329 I HN -0.112 nan 8.210 nan 0.000 0.473 330 K N 1.852 122.105 120.400 -0.244 0.000 2.471 330 K HA 0.478 4.799 4.320 0.000 0.000 0.252 330 K C -1.655 174.887 176.600 -0.097 0.000 0.938 330 K CA -0.564 55.642 56.287 -0.134 0.000 0.796 330 K CB 2.139 34.621 32.500 -0.030 0.000 1.161 330 K HN 0.364 nan 8.250 nan 0.000 0.425 331 F N 2.048 122.034 119.950 0.061 0.000 2.518 331 F HA 0.067 4.595 4.527 0.000 0.000 0.359 331 F C 1.262 177.134 175.800 0.120 0.000 1.118 331 F CA 0.284 58.347 58.000 0.104 0.000 1.287 331 F CB 0.505 39.578 39.000 0.120 0.000 1.132 331 F HN 0.379 nan 8.300 nan 0.000 0.587 332 E N 3.570 124.010 120.200 0.400 0.000 2.280 332 E HA 0.294 4.644 4.350 0.000 0.000 0.261 332 E C -2.293 174.469 176.600 0.270 0.000 1.088 332 E CA -1.945 54.631 56.400 0.294 0.000 0.915 332 E CB 0.544 30.443 29.700 0.333 0.000 1.141 332 E HN 0.252 nan 8.360 nan 0.000 0.433 333 P HA -0.005 nan 4.420 nan 0.000 0.269 333 P C -0.406 176.977 177.300 0.140 0.000 1.215 333 P CA -0.113 63.063 63.100 0.126 0.000 0.780 333 P CB 0.415 32.158 31.700 0.072 0.000 0.898 334 I N 2.604 123.257 120.570 0.138 0.000 2.775 334 I HA -0.053 4.118 4.170 0.000 0.000 0.290 334 I C 1.273 177.458 176.117 0.114 0.000 1.203 334 I CA 0.786 62.185 61.300 0.166 0.000 1.433 334 I CB -0.312 37.798 38.000 0.183 0.000 1.354 334 I HN 0.302 nan 8.210 nan 0.000 0.579 335 R N 6.772 127.338 120.500 0.110 0.000 2.349 335 R HA 0.349 4.689 4.340 0.000 0.000 0.299 335 R C -2.254 174.133 176.300 0.144 0.000 1.027 335 R CA -1.702 54.414 56.100 0.027 0.000 0.958 335 R CB 0.491 30.722 30.300 -0.114 0.000 1.047 335 R HN 0.326 nan 8.270 nan 0.000 0.468 336 P HA -0.134 nan 4.420 nan 0.000 0.263 336 P C -1.406 175.983 177.300 0.148 0.000 1.168 336 P CA 0.781 63.922 63.100 0.069 0.000 0.759 336 P CB 0.172 31.872 31.700 -0.001 0.000 0.782 337 Y N -0.159 120.082 120.300 -0.099 0.000 2.565 337 Y HA 0.690 5.241 4.550 0.000 0.000 0.330 337 Y C -1.366 174.370 175.900 -0.273 0.000 1.150 337 Y CA -1.477 56.514 58.100 -0.181 0.000 1.055 337 Y CB 1.277 39.616 38.460 -0.203 0.000 1.337 337 Y HN 0.380 nan 8.280 nan 0.000 0.457 338 E N 2.029 122.009 120.200 -0.366 0.000 2.383 338 E HA 0.701 5.051 4.350 0.000 0.000 0.275 338 E C -2.118 174.248 176.600 -0.391 0.000 0.918 338 E CA -0.785 55.367 56.400 -0.413 0.000 0.764 338 E CB 2.212 31.796 29.700 -0.193 0.000 1.252 338 E HN 0.405 nan 8.360 nan 0.000 0.449 339 F N 0.270 120.269 119.950 0.082 0.000 2.492 339 F HA 0.524 5.051 4.527 0.001 0.000 0.327 339 F C 1.230 177.086 175.800 0.093 0.000 1.079 339 F CA -0.635 57.438 58.000 0.122 0.000 0.967 339 F CB 2.512 41.598 39.000 0.143 0.000 1.169 339 F HN 0.718 nan 8.300 nan 0.000 0.472 340 T N -1.992 112.754 114.554 0.320 0.000 2.975 340 T HA 0.625 4.976 4.350 0.000 0.000 0.257 340 T C 0.467 175.291 174.700 0.208 0.000 1.003 340 T CA 0.215 62.439 62.100 0.207 0.000 0.932 340 T CB 0.244 69.198 68.868 0.144 0.000 1.087 340 T HN 0.914 nan 8.240 nan 0.000 0.512 341 G N 0.179 109.118 108.800 0.231 0.000 2.349 341 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 341 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 341 G C -0.819 174.151 174.900 0.116 0.000 1.380 341 G CA -0.930 44.274 45.100 0.174 0.000 0.811 341 G HN 0.013 nan 8.290 nan 0.000 0.519 342 R N -0.803 119.740 120.500 0.072 0.000 2.521 342 R HA 0.265 4.605 4.340 0.000 0.000 0.289 342 R C 1.224 177.529 176.300 0.009 0.000 0.936 342 R CA 0.222 56.333 56.100 0.018 0.000 1.089 342 R CB 1.490 31.790 30.300 -0.001 0.000 1.348 342 R HN 0.652 nan 8.270 nan 0.000 0.536 343 G N 0.584 109.389 108.800 0.008 0.000 2.572 343 G HA2 0.112 4.072 3.960 0.000 0.000 0.261 343 G HA3 0.112 4.072 3.960 0.000 0.000 0.261 343 G C -0.488 174.404 174.900 -0.014 0.000 1.197 343 G CA -0.361 44.726 45.100 -0.021 0.000 0.870 343 G HN -0.074 nan 8.290 nan 0.000 0.548 344 D N -0.679 119.709 120.400 -0.019 0.000 2.383 344 D HA 0.275 4.915 4.640 0.000 0.000 0.248 344 D C 0.424 176.710 176.300 -0.024 0.000 1.170 344 D CA 0.065 54.050 54.000 -0.026 0.000 0.977 344 D CB 0.921 41.713 40.800 -0.014 0.000 1.120 344 D HN 0.210 nan 8.370 nan 0.000 0.481 345 R N 1.131 121.611 120.500 -0.033 0.000 2.755 345 R HA 0.267 4.607 4.340 0.000 0.000 0.268 345 R C -0.266 176.032 176.300 -0.004 0.000 1.295 345 R CA -0.696 55.402 56.100 -0.003 0.000 1.379 345 R CB 0.310 30.604 30.300 -0.011 0.000 1.170 345 R HN 0.249 nan 8.270 nan 0.000 0.584 346 I N 2.091 122.656 120.570 -0.009 0.000 2.710 346 I HA 0.086 4.256 4.170 0.000 0.000 0.286 346 I C 1.460 177.563 176.117 -0.023 0.000 1.181 346 I CA 1.114 62.401 61.300 -0.023 0.000 1.430 346 I CB -0.301 37.685 38.000 -0.024 0.000 1.367 346 I HN 0.847 nan 8.210 nan 0.000 0.577 347 G N 6.460 115.208 108.800 -0.086 0.000 2.512 347 G HA2 -0.214 3.746 3.960 0.000 0.000 0.210 347 G HA3 -0.214 3.746 3.960 0.000 0.000 0.210 347 G C -1.143 173.695 174.900 -0.104 0.000 1.295 347 G CA -0.700 44.331 45.100 -0.116 0.000 0.934 347 G HN 0.558 nan 8.290 nan 0.000 0.554 348 W N 0.422 121.781 121.300 0.098 0.000 2.315 348 W HA 0.538 5.198 4.660 0.001 0.000 0.316 348 W C 0.739 177.423 176.519 0.275 0.000 1.211 348 W CA 0.105 57.571 57.345 0.201 0.000 1.201 348 W CB 1.601 31.165 29.460 0.173 0.000 1.184 348 W HN 0.827 nan 8.180 nan 0.000 0.544 349 V N 0.762 121.014 119.914 0.563 0.000 2.876 349 V HA 0.541 4.661 4.120 0.000 0.000 0.312 349 V C -0.681 175.433 176.094 0.033 0.000 1.085 349 V CA -1.935 60.536 62.300 0.285 0.000 0.945 349 V CB 1.736 33.653 31.823 0.158 0.000 1.017 349 V HN 0.497 nan 8.190 nan 0.000 0.428 350 K N 2.302 122.480 120.400 -0.370 0.000 2.297 350 K HA 0.638 4.958 4.320 0.000 0.000 0.286 350 K C 0.526 176.798 176.600 -0.545 0.000 1.053 350 K CA 0.476 56.204 56.287 -0.931 0.000 0.940 350 K CB 0.955 32.923 32.500 -0.887 0.000 1.019 350 K HN 1.144 nan 8.250 nan 0.000 0.475 351 G N 2.951 111.359 108.800 -0.653 0.000 2.695 351 G HA2 0.385 4.345 3.960 0.000 0.000 0.213 351 G HA3 0.385 4.345 3.960 0.000 0.000 0.213 351 G C -0.418 174.307 174.900 -0.290 0.000 1.406 351 G CA -0.796 44.031 45.100 -0.455 0.000 1.049 351 G HN 0.643 nan 8.290 nan 0.000 0.573 352 I N -1.631 118.846 120.570 -0.155 0.000 2.612 352 I HA 0.515 4.685 4.170 0.000 0.000 0.295 352 I C 0.354 176.417 176.117 -0.090 0.000 1.011 352 I CA -0.836 60.410 61.300 -0.090 0.000 1.326 352 I CB 0.809 38.800 38.000 -0.014 0.000 1.427 352 I HN 0.620 nan 8.210 nan 0.000 0.537 353 D N 2.103 122.463 120.400 -0.067 0.000 3.775 353 D HA -0.259 4.382 4.640 0.000 0.000 0.161 353 D C 0.280 176.541 176.300 -0.064 0.000 1.031 353 D CA 1.464 55.438 54.000 -0.042 0.000 1.081 353 D CB -0.771 40.022 40.800 -0.012 0.000 0.557 353 D HN 0.988 nan 8.370 nan 0.000 0.607 354 D N 1.317 121.704 120.400 -0.022 0.000 2.424 354 D HA 0.055 4.695 4.640 0.000 0.000 0.220 354 D C -0.173 176.162 176.300 0.059 0.000 1.150 354 D CA -0.103 53.909 54.000 0.019 0.000 0.831 354 D CB -0.625 40.214 40.800 0.065 0.000 0.981 354 D HN 0.310 nan 8.370 nan 0.000 0.500 355 N N -0.026 118.647 118.700 -0.045 0.000 2.515 355 N HA 0.336 5.077 4.740 0.000 0.000 0.279 355 N C -1.054 174.317 175.510 -0.232 0.000 1.164 355 N CA -0.347 52.699 53.050 -0.008 0.000 0.982 355 N CB 0.769 39.255 38.487 -0.002 0.000 1.170 355 N HN 0.059 nan 8.380 nan 0.000 0.474 356 W N -0.122 121.123 121.300 -0.091 0.000 2.950 356 W HA 0.351 5.011 4.660 0.000 0.000 0.340 356 W C -0.558 176.015 176.519 0.091 0.000 1.139 356 W CA -0.521 56.798 57.345 -0.043 0.000 1.188 356 W CB 1.098 30.588 29.460 0.050 0.000 1.426 356 W HN 0.332 nan 8.180 nan 0.000 0.531 357 H N 2.803 122.173 119.070 0.500 0.000 2.547 357 H HA 0.466 5.023 4.556 0.000 0.000 0.342 357 H C -1.188 174.214 175.328 0.123 0.000 1.048 357 H CA -1.013 55.179 56.048 0.239 0.000 1.204 357 H CB 1.823 31.626 29.762 0.068 0.000 1.493 357 H HN 0.253 nan 8.280 nan 0.000 0.511 358 L N 3.238 124.382 121.223 -0.132 0.000 2.294 358 L HA 0.350 4.690 4.340 0.000 0.000 0.283 358 L C -0.303 176.319 176.870 -0.414 0.000 1.015 358 L CA -0.127 54.315 54.840 -0.663 0.000 0.831 358 L CB 1.071 42.273 42.059 -1.428 0.000 1.217 358 L HN 0.474 nan 8.230 nan 0.000 0.420 359 T N 6.562 120.944 114.554 -0.287 0.000 2.744 359 T HA 0.496 4.846 4.350 0.000 0.000 0.291 359 T C -0.023 174.548 174.700 -0.214 0.000 0.957 359 T CA -0.190 61.780 62.100 -0.217 0.000 1.002 359 T CB 0.387 69.182 68.868 -0.122 0.000 0.919 359 T HN 0.416 nan 8.240 nan 0.000 0.468 360 L N 3.892 124.981 121.223 -0.224 0.000 2.275 360 L HA 0.497 4.837 4.340 0.000 0.000 0.288 360 L C -0.025 176.800 176.870 -0.074 0.000 1.046 360 L CA -1.043 53.696 54.840 -0.170 0.000 0.805 360 L CB 0.674 42.589 42.059 -0.240 0.000 1.193 360 L HN 0.577 nan 8.230 nan 0.000 0.426 361 F N 5.473 125.351 119.950 -0.121 0.000 2.472 361 F HA 0.438 4.965 4.527 0.000 0.000 0.364 361 F C -0.226 175.538 175.800 -0.061 0.000 1.090 361 F CA -0.251 57.700 58.000 -0.082 0.000 1.188 361 F CB 0.310 39.269 39.000 -0.068 0.000 1.105 361 F HN 0.222 nan 8.300 nan 0.000 0.536 362 I N 6.144 126.223 120.570 -0.819 0.000 2.411 362 I HA 0.157 4.327 4.170 0.000 0.000 0.284 362 I C -0.357 175.215 176.117 -0.907 0.000 1.012 362 I CA -0.794 60.115 61.300 -0.651 0.000 1.119 362 I CB 1.581 39.410 38.000 -0.286 0.000 1.261 362 I HN 0.584 nan 8.210 nan 0.000 0.448 363 E N 6.884 126.567 120.200 -0.863 0.000 2.415 363 E HA -0.029 4.322 4.350 0.000 0.000 0.260 363 E C 0.254 176.732 176.600 -0.204 0.000 1.016 363 E CA 0.362 56.469 56.400 -0.488 0.000 0.924 363 E CB 0.244 29.864 29.700 -0.133 0.000 0.961 363 E HN 0.578 nan 8.360 nan 0.000 0.459 364 N N 3.304 121.932 118.700 -0.121 0.000 2.778 364 N HA -0.239 4.502 4.740 0.000 0.000 0.249 364 N C 0.692 176.182 175.510 -0.034 0.000 1.069 364 N CA 1.167 54.196 53.050 -0.035 0.000 0.831 364 N CB -1.512 36.979 38.487 0.007 0.000 1.142 364 N HN 0.865 nan 8.380 nan 0.000 0.573 365 G N 0.046 108.792 108.800 -0.089 0.000 2.187 365 G HA2 -0.394 3.567 3.960 0.000 0.000 0.261 365 G HA3 -0.394 3.567 3.960 0.000 0.000 0.261 365 G C 0.122 175.037 174.900 0.025 0.000 1.000 365 G CA 0.879 45.956 45.100 -0.039 0.000 0.718 365 G HN 0.612 nan 8.290 nan 0.000 0.519 366 R N 0.450 120.969 120.500 0.033 0.000 2.220 366 R HA 0.587 4.927 4.340 0.000 0.000 0.340 366 R C 0.275 176.653 176.300 0.129 0.000 1.076 366 R CA -0.689 55.470 56.100 0.099 0.000 0.920 366 R CB -0.145 30.230 30.300 0.126 0.000 1.062 366 R HN 0.284 nan 8.270 nan 0.000 0.469 367 I N 6.237 126.878 120.570 0.118 0.000 2.297 367 I HA 0.316 4.487 4.170 0.000 0.000 0.291 367 I C -0.784 175.361 176.117 0.046 0.000 1.033 367 I CA -0.653 60.713 61.300 0.110 0.000 1.253 367 I CB 0.851 38.952 38.000 0.168 0.000 1.396 367 I HN 0.437 nan 8.210 nan 0.000 0.476 368 L N 5.937 127.119 121.223 -0.068 0.000 2.710 368 L HA 0.470 4.810 4.340 0.000 0.000 0.260 368 L C -1.498 175.115 176.870 -0.428 0.000 0.993 368 L CA -0.457 54.223 54.840 -0.266 0.000 0.877 368 L CB 2.237 44.039 42.059 -0.428 0.000 1.461 368 L HN 0.287 nan 8.230 nan 0.000 0.413 369 D N 2.091 122.296 120.400 -0.325 0.000 2.317 369 D HA 0.354 4.994 4.640 0.000 0.000 0.252 369 D C -1.139 174.964 176.300 -0.329 0.000 1.174 369 D CA 0.653 54.522 54.000 -0.219 0.000 0.866 369 D CB 0.454 41.202 40.800 -0.087 0.000 1.127 369 D HN 0.244 nan 8.370 nan 0.000 0.467 370 Y N 1.466 121.787 120.300 0.035 0.000 2.528 370 Y HA 0.357 4.907 4.550 0.000 0.000 0.335 370 Y C -1.813 174.102 175.900 0.026 0.000 1.093 370 Y CA -2.671 55.448 58.100 0.032 0.000 1.134 370 Y CB 0.757 39.234 38.460 0.030 0.000 1.253 370 Y HN 0.179 nan 8.280 nan 0.000 0.478 371 P HA 0.139 nan 4.420 nan 0.000 0.263 371 P C 0.007 177.368 177.300 0.102 0.000 1.195 371 P CA 1.575 64.743 63.100 0.114 0.000 0.762 371 P CB 0.629 32.385 31.700 0.093 0.000 0.799 372 A N 3.414 126.279 122.820 0.075 0.000 3.661 372 A HA -0.259 4.061 4.320 0.000 0.000 0.269 372 A C 0.609 178.235 177.584 0.070 0.000 1.056 372 A CA 1.107 53.180 52.037 0.060 0.000 1.159 372 A CB -2.025 17.003 19.000 0.047 0.000 1.105 372 A HN 0.614 nan 8.150 nan 0.000 0.907 373 R N -0.455 120.108 120.500 0.106 0.000 2.639 373 R HA 0.290 4.631 4.340 0.000 0.000 0.273 373 R C -2.982 173.393 176.300 0.125 0.000 1.732 373 R CA -1.148 55.022 56.100 0.117 0.000 1.586 373 R CB 1.547 31.934 30.300 0.145 0.000 1.263 373 R HN 0.318 nan 8.270 nan 0.000 0.615 374 P HA 0.049 nan 4.420 nan 0.000 0.237 374 P C 0.732 178.060 177.300 0.047 0.000 1.788 374 P CA 0.034 63.162 63.100 0.047 0.000 1.061 374 P CB 0.215 31.937 31.700 0.036 0.000 1.967 375 L N 1.066 122.326 121.223 0.061 0.000 2.046 375 L HA -0.178 4.162 4.340 0.000 0.000 0.208 375 L C 2.654 179.562 176.870 0.063 0.000 1.077 375 L CA 1.710 56.585 54.840 0.059 0.000 0.747 375 L CB -0.851 41.263 42.059 0.090 0.000 0.896 375 L HN 0.212 nan 8.230 nan 0.000 0.432 376 K N -0.100 120.334 120.400 0.057 0.000 2.025 376 K HA -0.134 4.187 4.320 0.000 0.000 0.207 376 K C 2.102 178.774 176.600 0.120 0.000 1.049 376 K CA 1.772 58.120 56.287 0.103 0.000 0.933 376 K CB -0.016 32.515 32.500 0.051 0.000 0.714 376 K HN 0.151 nan 8.250 nan 0.000 0.438 377 T N 0.024 114.622 114.554 0.073 0.000 2.746 377 T HA -0.093 4.257 4.350 0.000 0.000 0.267 377 T C 1.710 176.459 174.700 0.081 0.000 1.039 377 T CA 1.314 63.458 62.100 0.074 0.000 1.142 377 T CB -0.525 68.371 68.868 0.045 0.000 0.866 377 T HN 0.529 nan 8.240 nan 0.000 0.444 378 G N 1.456 110.292 108.800 0.060 0.000 2.446 378 G HA2 -0.173 3.788 3.960 0.000 0.000 0.217 378 G HA3 -0.173 3.788 3.960 0.000 0.000 0.217 378 G C 1.468 176.391 174.900 0.039 0.000 1.168 378 G CA 0.589 45.712 45.100 0.039 0.000 0.771 378 G HN 0.451 nan 8.290 nan 0.000 0.551 379 L N -0.375 120.881 121.223 0.056 0.000 2.141 379 L HA 0.020 4.360 4.340 0.000 0.000 0.209 379 L C 2.663 179.642 176.870 0.182 0.000 1.094 379 L CA 0.274 55.133 54.840 0.032 0.000 0.763 379 L CB -0.300 41.779 42.059 0.034 0.000 0.908 379 L HN 0.235 nan 8.230 nan 0.000 0.437 380 L N -0.319 121.059 121.223 0.259 0.000 2.027 380 L HA -0.165 4.176 4.340 0.000 0.000 0.206 380 L C 2.554 179.530 176.870 0.177 0.000 1.074 380 L CA 1.769 56.776 54.840 0.278 0.000 0.745 380 L CB -0.542 41.643 42.059 0.211 0.000 0.898 380 L HN 0.137 nan 8.230 nan 0.000 0.433 381 E N -0.055 120.218 120.200 0.122 0.000 2.110 381 E HA -0.203 4.147 4.350 0.000 0.000 0.193 381 E C 2.344 179.003 176.600 0.098 0.000 0.988 381 E CA 1.696 58.152 56.400 0.092 0.000 0.804 381 E CB -0.320 29.420 29.700 0.066 0.000 0.745 381 E HN 0.603 nan 8.360 nan 0.000 0.458 382 I N 0.916 121.546 120.570 0.100 0.000 2.252 382 I HA -0.217 3.953 4.170 0.000 0.000 0.245 382 I C 2.418 178.659 176.117 0.206 0.000 1.102 382 I CA 0.944 62.313 61.300 0.115 0.000 1.385 382 I CB -0.271 37.744 38.000 0.025 0.000 1.064 382 I HN -0.013 nan 8.210 nan 0.000 0.414 383 A N 0.678 123.634 122.820 0.228 0.000 1.978 383 A HA -0.221 4.099 4.320 0.000 0.000 0.220 383 A C 2.268 179.902 177.584 0.083 0.000 1.170 383 A CA 1.573 53.679 52.037 0.116 0.000 0.636 383 A CB -0.418 18.647 19.000 0.108 0.000 0.810 383 A HN 0.339 nan 8.150 nan 0.000 0.448 384 K N -0.482 119.981 120.400 0.104 0.000 2.217 384 K HA 0.002 4.322 4.320 0.000 0.000 0.202 384 K C 1.656 178.298 176.600 0.070 0.000 1.051 384 K CA 1.509 57.840 56.287 0.075 0.000 0.952 384 K CB -0.220 32.323 32.500 0.072 0.000 0.736 384 K HN 0.836 nan 8.250 nan 0.000 0.453 385 I N -2.893 117.736 120.570 0.098 0.000 4.035 385 I HA 0.120 4.290 4.170 0.000 0.000 0.321 385 I C 0.652 176.850 176.117 0.135 0.000 1.289 385 I CA -0.414 60.944 61.300 0.096 0.000 1.236 385 I CB -0.175 37.880 38.000 0.091 0.000 1.076 385 I HN -0.092 nan 8.210 nan 0.000 0.418 386 H N 3.759 122.863 119.070 0.057 0.000 2.964 386 H HA 0.147 4.703 4.556 0.000 0.000 0.328 386 H C 0.864 176.214 175.328 0.036 0.000 1.030 386 H CA 0.320 56.412 56.048 0.074 0.000 1.445 386 H CB 0.945 30.788 29.762 0.134 0.000 1.449 386 H HN 0.049 nan 8.280 nan 0.000 0.581 387 K N 3.505 123.728 120.400 -0.295 0.000 2.228 387 K HA 0.082 4.402 4.320 0.000 0.000 0.202 387 K C 1.259 177.576 176.600 -0.470 0.000 1.051 387 K CA 0.853 56.967 56.287 -0.289 0.000 0.960 387 K CB 0.170 32.609 32.500 -0.101 0.000 0.743 387 K HN 0.716 nan 8.250 nan 0.000 0.458 388 G N 1.501 109.685 108.800 -1.027 0.000 2.945 388 G HA2 0.260 4.221 3.960 0.000 0.000 0.156 388 G HA3 0.260 4.221 3.960 0.000 0.000 0.156 388 G C -0.719 173.966 174.900 -0.358 0.000 1.375 388 G CA -0.270 44.527 45.100 -0.505 0.000 1.039 388 G HN 0.216 nan 8.290 nan 0.000 0.586 389 D N -1.641 118.777 120.400 0.029 0.000 2.621 389 D HA 0.630 5.270 4.640 0.000 0.000 0.255 389 D C -1.093 175.421 176.300 0.357 0.000 1.122 389 D CA -0.749 53.291 54.000 0.066 0.000 1.096 389 D CB 0.892 41.689 40.800 -0.005 0.000 1.282 389 D HN 0.108 nan 8.370 nan 0.000 0.619 390 F N -0.933 119.018 119.950 0.001 0.000 2.523 390 F HA 0.582 5.109 4.527 0.000 0.000 0.329 390 F C 0.409 176.148 175.800 -0.102 0.000 1.061 390 F CA -1.132 56.799 58.000 -0.115 0.000 0.967 390 F CB 1.484 40.339 39.000 -0.243 0.000 1.218 390 F HN 0.108 nan 8.300 nan 0.000 0.480 391 R N 2.102 122.623 120.500 0.034 0.000 2.502 391 R HA 0.554 4.894 4.340 0.000 0.000 0.300 391 R C -1.181 175.104 176.300 -0.025 0.000 0.984 391 R CA -0.629 55.457 56.100 -0.022 0.000 0.882 391 R CB 2.252 32.472 30.300 -0.134 0.000 1.180 391 R HN 0.503 nan 8.270 nan 0.000 0.444 392 I N 2.905 123.505 120.570 0.049 0.000 2.371 392 I HA 0.117 4.287 4.170 0.000 0.000 0.290 392 I C 1.190 177.322 176.117 0.024 0.000 1.028 392 I CA -0.198 61.134 61.300 0.053 0.000 1.345 392 I CB 1.383 39.469 38.000 0.143 0.000 1.407 392 I HN 0.626 nan 8.210 nan 0.000 0.501 393 T N 2.386 116.937 114.554 -0.005 0.000 2.881 393 T HA 0.441 4.792 4.350 0.000 0.000 0.278 393 T C 1.000 175.704 174.700 0.005 0.000 0.982 393 T CA -0.414 61.681 62.100 -0.008 0.000 0.989 393 T CB 1.765 70.615 68.868 -0.029 0.000 1.058 393 T HN 0.634 nan 8.240 nan 0.000 0.529 394 A N 0.907 123.728 122.820 0.003 0.000 2.209 394 A HA 0.102 4.422 4.320 0.000 0.000 0.212 394 A C 1.691 179.275 177.584 -0.000 0.000 1.158 394 A CA 0.232 52.269 52.037 0.000 0.000 0.742 394 A CB -0.636 18.359 19.000 -0.008 0.000 0.790 394 A HN 0.813 nan 8.150 nan 0.000 0.472 395 N N 0.070 118.772 118.700 0.003 0.000 2.279 395 N HA 0.100 4.840 4.740 0.000 0.000 0.226 395 N C -0.528 174.989 175.510 0.012 0.000 1.126 395 N CA 0.129 53.188 53.050 0.015 0.000 0.846 395 N CB 0.342 38.845 38.487 0.026 0.000 1.050 395 N HN 0.525 nan 8.380 nan 0.000 0.502 396 Q N -0.579 119.222 119.800 0.001 0.000 2.494 396 Q HA -0.162 4.178 4.340 0.000 0.000 0.272 396 Q C -0.714 175.256 176.000 -0.049 0.000 1.145 396 Q CA 0.730 56.527 55.803 -0.011 0.000 0.943 396 Q CB -1.228 27.503 28.738 -0.012 0.000 1.338 396 Q HN 0.370 nan 8.270 nan 0.000 0.492 397 N N -0.094 118.578 118.700 -0.048 0.000 2.619 397 N HA 0.766 5.506 4.740 0.000 0.000 0.294 397 N C -1.078 174.372 175.510 -0.100 0.000 1.279 397 N CA -0.696 52.301 53.050 -0.088 0.000 0.867 397 N CB 1.226 39.683 38.487 -0.051 0.000 1.329 397 N HN 0.072 nan 8.380 nan 0.000 0.557 398 L N 0.590 121.713 121.223 -0.166 0.000 2.386 398 L HA 0.604 4.945 4.340 0.000 0.000 0.271 398 L C -1.283 175.402 176.870 -0.308 0.000 0.993 398 L CA -0.425 54.268 54.840 -0.244 0.000 0.819 398 L CB 1.377 43.218 42.059 -0.362 0.000 1.294 398 L HN 0.451 nan 8.230 nan 0.000 0.414 399 I N 5.683 126.071 120.570 -0.303 0.000 2.362 399 I HA 0.377 4.547 4.170 0.000 0.000 0.289 399 I C -0.501 175.400 176.117 -0.360 0.000 0.994 399 I CA -0.504 60.616 61.300 -0.300 0.000 1.158 399 I CB 1.626 39.483 38.000 -0.238 0.000 1.315 399 I HN 0.467 nan 8.210 nan 0.000 0.451 400 I N 6.262 126.583 120.570 -0.414 0.000 2.269 400 I HA 0.320 4.490 4.170 0.000 0.000 0.293 400 I C 0.614 176.672 176.117 -0.098 0.000 1.106 400 I CA -0.014 61.032 61.300 -0.423 0.000 1.248 400 I CB 0.666 38.318 38.000 -0.579 0.000 1.444 400 I HN 0.607 nan 8.210 nan 0.000 0.497 401 A N 4.518 127.397 122.820 0.098 0.000 2.310 401 A HA 0.678 4.998 4.320 0.000 0.000 0.299 401 A C 0.990 178.849 177.584 0.459 0.000 1.147 401 A CA 0.096 52.257 52.037 0.207 0.000 0.818 401 A CB 0.736 19.655 19.000 -0.135 0.000 1.096 401 A HN 1.042 nan 8.150 nan 0.000 0.495 402 G N 0.794 109.944 108.800 0.583 0.000 2.256 402 G HA2 -0.087 3.874 3.960 0.000 0.000 0.272 402 G HA3 -0.087 3.874 3.960 0.000 0.000 0.272 402 G C -0.050 175.080 174.900 0.384 0.000 1.076 402 G CA 0.061 45.397 45.100 0.393 0.000 0.882 402 G HN 1.334 nan 8.290 nan 0.000 0.497 403 V N 1.191 121.385 119.914 0.465 0.000 2.427 403 V HA 0.310 4.430 4.120 0.000 0.000 0.268 403 V C -1.272 175.007 176.094 0.309 0.000 1.046 403 V CA -1.297 61.262 62.300 0.432 0.000 0.970 403 V CB 1.301 33.431 31.823 0.512 0.000 1.001 403 V HN 0.201 nan 8.190 nan 0.000 0.476 404 P HA 0.078 nan 4.420 nan 0.000 0.271 404 P C 0.945 178.316 177.300 0.117 0.000 1.218 404 P CA -0.095 63.100 63.100 0.158 0.000 0.780 404 P CB 0.735 32.493 31.700 0.098 0.000 0.901 405 E N 2.035 122.321 120.200 0.145 0.000 2.147 405 E HA -0.259 4.092 4.350 0.000 0.000 0.199 405 E C 1.453 177.977 176.600 -0.127 0.000 1.005 405 E CA 2.019 58.397 56.400 -0.037 0.000 0.810 405 E CB -0.166 29.586 29.700 0.087 0.000 0.736 405 E HN 0.506 nan 8.360 nan 0.000 0.460 406 S N 0.124 115.800 115.700 -0.039 0.000 2.419 406 S HA -0.118 4.352 4.470 0.000 0.000 0.233 406 S C 1.510 176.082 174.600 -0.046 0.000 1.016 406 S CA 0.916 59.090 58.200 -0.045 0.000 0.974 406 S CB -0.016 63.178 63.200 -0.010 0.000 0.786 406 S HN 0.242 nan 8.310 nan 0.000 0.492 407 E N 1.268 121.455 120.200 -0.022 0.000 2.474 407 E HA 0.176 4.526 4.350 0.000 0.000 0.194 407 E C 1.591 178.185 176.600 -0.010 0.000 1.041 407 E CA 0.072 56.481 56.400 0.016 0.000 0.874 407 E CB -0.114 29.640 29.700 0.091 0.000 0.914 407 E HN 0.614 nan 8.360 nan 0.000 0.498 408 K N 1.181 121.487 120.400 -0.158 0.000 2.059 408 K HA -0.179 4.141 4.320 0.000 0.000 0.212 408 K C 2.123 178.650 176.600 -0.123 0.000 1.050 408 K CA 1.723 57.819 56.287 -0.318 0.000 0.927 408 K CB -0.173 31.789 32.500 -0.896 0.000 0.714 408 K HN 0.056 nan 8.250 nan 0.000 0.447 409 A N 1.571 124.310 122.820 -0.135 0.000 1.933 409 A HA -0.197 4.123 4.320 0.000 0.000 0.218 409 A C 1.871 179.462 177.584 0.012 0.000 1.175 409 A CA 1.564 53.565 52.037 -0.059 0.000 0.628 409 A CB -0.265 18.688 19.000 -0.078 0.000 0.814 409 A HN 0.228 nan 8.150 nan 0.000 0.444 410 K N -0.397 120.016 120.400 0.021 0.000 2.057 410 K HA -0.043 4.277 4.320 0.000 0.000 0.206 410 K C 1.775 178.417 176.600 0.069 0.000 1.050 410 K CA 1.287 57.599 56.287 0.042 0.000 0.935 410 K CB -0.261 32.265 32.500 0.044 0.000 0.715 410 K HN 0.365 nan 8.250 nan 0.000 0.439 411 I N 1.608 122.244 120.570 0.110 0.000 2.142 411 I HA -0.234 3.936 4.170 0.000 0.000 0.240 411 I C 2.467 178.648 176.117 0.107 0.000 1.078 411 I CA 1.542 62.915 61.300 0.121 0.000 1.343 411 I CB -1.016 37.105 38.000 0.202 0.000 1.046 411 I HN 0.315 nan 8.210 nan 0.000 0.405 412 E N 1.347 121.667 120.200 0.201 0.000 2.118 412 E HA -0.284 4.066 4.350 0.000 0.000 0.195 412 E C 2.268 178.914 176.600 0.076 0.000 0.992 412 E CA 1.464 57.967 56.400 0.171 0.000 0.804 412 E CB 0.003 29.883 29.700 0.300 0.000 0.741 412 E HN 0.370 nan 8.360 nan 0.000 0.458 413 K N 0.556 120.993 120.400 0.062 0.000 2.009 413 K HA -0.184 4.137 4.320 0.000 0.000 0.210 413 K C 2.125 178.741 176.600 0.026 0.000 1.049 413 K CA 1.822 58.131 56.287 0.036 0.000 0.929 413 K CB -0.197 32.320 32.500 0.028 0.000 0.714 413 K HN 0.183 nan 8.250 nan 0.000 0.440 414 I N 1.087 121.672 120.570 0.025 0.000 2.179 414 I HA -0.248 3.923 4.170 0.000 0.000 0.242 414 I C 2.597 178.712 176.117 -0.003 0.000 1.088 414 I CA 1.224 62.533 61.300 0.015 0.000 1.357 414 I CB -0.452 37.559 38.000 0.019 0.000 1.051 414 I HN 0.290 nan 8.210 nan 0.000 0.409 415 A N 0.580 123.387 122.820 -0.022 0.000 1.908 415 A HA -0.262 4.058 4.320 0.000 0.000 0.218 415 A C 2.273 179.839 177.584 -0.029 0.000 1.181 415 A CA 1.943 53.948 52.037 -0.054 0.000 0.627 415 A CB -0.458 18.477 19.000 -0.109 0.000 0.818 415 A HN 0.220 nan 8.150 nan 0.000 0.445 416 K N -0.101 120.295 120.400 -0.007 0.000 2.002 416 K HA -0.101 4.219 4.320 0.000 0.000 0.209 416 K C 2.053 178.658 176.600 0.009 0.000 1.048 416 K CA 1.607 57.896 56.287 0.004 0.000 0.930 416 K CB -0.157 32.353 32.500 0.017 0.000 0.714 416 K HN 0.463 nan 8.250 nan 0.000 0.438 417 E N 0.019 120.226 120.200 0.012 0.000 2.110 417 E HA -0.114 4.236 4.350 0.000 0.000 0.193 417 E C 1.874 178.485 176.600 0.018 0.000 0.988 417 E CA 1.206 57.616 56.400 0.016 0.000 0.804 417 E CB -0.180 29.530 29.700 0.017 0.000 0.745 417 E HN 0.177 nan 8.360 nan 0.000 0.458 418 S N -0.728 114.981 115.700 0.015 0.000 2.607 418 S HA 0.120 4.590 4.470 0.000 0.000 0.224 418 S C 1.428 176.045 174.600 0.029 0.000 0.969 418 S CA 0.668 58.881 58.200 0.022 0.000 0.927 418 S CB 0.327 63.535 63.200 0.014 0.000 0.772 418 S HN 0.505 nan 8.310 nan 0.000 0.533 419 G N 1.036 109.849 108.800 0.022 0.000 2.157 419 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 419 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 419 G C 0.600 175.512 174.900 0.021 0.000 0.979 419 G CA 0.308 45.426 45.100 0.029 0.000 0.650 419 G HN 0.502 nan 8.290 nan 0.000 0.529 420 L N -0.626 120.594 121.223 -0.005 0.000 2.478 420 L HA 0.337 4.677 4.340 0.000 0.000 0.223 420 L C 2.394 179.246 176.870 -0.030 0.000 1.140 420 L CA 0.940 55.761 54.840 -0.033 0.000 0.842 420 L CB -0.041 41.969 42.059 -0.082 0.000 0.953 420 L HN 0.374 nan 8.230 nan 0.000 0.452 421 M N -1.034 118.554 119.600 -0.019 0.000 2.589 421 M HA 0.164 4.644 4.480 0.000 0.000 0.344 421 M C -0.370 175.937 176.300 0.011 0.000 1.168 421 M CA -0.308 54.982 55.300 -0.017 0.000 0.956 421 M CB 0.313 32.889 32.600 -0.040 0.000 1.370 421 M HN 0.015 nan 8.290 nan 0.000 0.518 422 N N 2.241 120.960 118.700 0.032 0.000 2.468 422 N HA 0.226 4.966 4.740 0.000 0.000 0.265 422 N C -0.159 175.371 175.510 0.032 0.000 1.199 422 N CA 0.192 53.261 53.050 0.033 0.000 0.928 422 N CB 0.847 39.359 38.487 0.043 0.000 1.059 422 N HN 0.268 nan 8.380 nan 0.000 0.467 423 A N 1.920 124.742 122.820 0.003 0.000 2.462 423 A HA 0.433 4.753 4.320 0.000 0.000 0.243 423 A C 0.454 178.007 177.584 -0.052 0.000 1.076 423 A CA -0.314 51.707 52.037 -0.027 0.000 0.773 423 A CB 0.100 19.084 19.000 -0.027 0.000 1.010 423 A HN 0.529 nan 8.150 nan 0.000 0.493 424 V N -0.211 119.631 119.914 -0.120 0.000 3.160 424 V HA 0.877 4.997 4.120 0.000 0.000 0.310 424 V C 0.201 176.183 176.094 -0.187 0.000 1.181 424 V CA -0.236 61.959 62.300 -0.175 0.000 1.047 424 V CB 1.182 32.812 31.823 -0.322 0.000 1.068 424 V HN 1.250 nan 8.190 nan 0.000 0.441 425 T N -1.514 112.937 114.554 -0.171 0.000 2.868 425 T HA 0.431 4.781 4.350 0.000 0.000 0.292 425 T C -1.820 172.784 174.700 -0.159 0.000 1.028 425 T CA -1.040 60.982 62.100 -0.131 0.000 1.059 425 T CB 0.916 69.726 68.868 -0.097 0.000 0.991 425 T HN 0.611 nan 8.240 nan 0.000 0.531 426 P HA -0.102 nan 4.420 nan 0.000 0.219 426 P C 1.720 178.978 177.300 -0.071 0.000 1.146 426 P CA 0.750 63.799 63.100 -0.086 0.000 0.808 426 P CB 0.072 31.780 31.700 0.013 0.000 0.779 427 Q N 0.260 120.039 119.800 -0.035 0.000 2.020 427 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 427 Q C 2.324 178.276 176.000 -0.081 0.000 0.982 427 Q CA 1.814 57.603 55.803 -0.023 0.000 0.838 427 Q CB -0.794 27.917 28.738 -0.045 0.000 0.899 427 Q HN 0.008 nan 8.270 nan 0.000 0.423 428 R N -0.122 120.290 120.500 -0.146 0.000 2.096 428 R HA -0.131 4.210 4.340 0.000 0.000 0.235 428 R C 1.967 178.106 176.300 -0.268 0.000 1.127 428 R CA 1.646 57.639 56.100 -0.179 0.000 0.968 428 R CB -0.080 30.083 30.300 -0.229 0.000 0.861 428 R HN 0.417 nan 8.270 nan 0.000 0.440 429 E N -0.325 119.635 120.200 -0.400 0.000 2.204 429 E HA -0.153 4.197 4.350 0.000 0.000 0.195 429 E C 0.403 176.939 176.600 -0.108 0.000 0.990 429 E CA 1.080 57.257 56.400 -0.371 0.000 0.821 429 E CB 0.009 29.512 29.700 -0.328 0.000 0.750 429 E HN 0.436 nan 8.360 nan 0.000 0.477 430 N N -0.129 118.515 118.700 -0.094 0.000 2.321 430 N HA 0.102 4.843 4.740 0.000 0.000 0.242 430 N C -1.236 174.291 175.510 0.029 0.000 1.141 430 N CA -0.101 52.925 53.050 -0.040 0.000 0.864 430 N CB 1.189 39.623 38.487 -0.089 0.000 1.100 430 N HN -0.154 nan 8.380 nan 0.000 0.510 431 S N 0.552 116.283 115.700 0.052 0.000 2.568 431 S HA 0.634 5.105 4.470 0.000 0.000 0.302 431 S C -0.663 174.000 174.600 0.106 0.000 1.082 431 S CA -0.670 57.578 58.200 0.080 0.000 1.009 431 S CB 2.031 65.279 63.200 0.080 0.000 1.069 431 S HN 0.192 nan 8.310 nan 0.000 0.500 432 M N 1.872 121.528 119.600 0.094 0.000 2.520 432 M HA 0.740 5.220 4.480 0.000 0.000 0.280 432 M C -2.149 174.196 176.300 0.075 0.000 1.232 432 M CA -0.446 54.903 55.300 0.082 0.000 0.892 432 M CB 1.857 34.491 32.600 0.057 0.000 1.728 432 M HN 0.795 nan 8.290 nan 0.000 0.475 433 A N 1.584 124.444 122.820 0.067 0.000 2.572 433 A HA 0.782 5.102 4.320 0.000 0.000 0.295 433 A C -0.786 176.822 177.584 0.040 0.000 1.072 433 A CA -0.678 51.397 52.037 0.064 0.000 0.691 433 A CB 0.669 19.727 19.000 0.097 0.000 1.291 433 A HN 1.257 nan 8.150 nan 0.000 0.404 434 C N 0.071 119.387 119.300 0.027 0.000 2.396 434 C HA 0.651 5.112 4.460 0.000 0.000 0.359 434 C C 1.728 176.720 174.990 0.002 0.000 1.307 434 C CA -0.002 59.020 59.018 0.006 0.000 2.392 434 C CB -0.130 27.602 27.740 -0.014 0.000 2.245 434 C HN 0.772 nan 8.230 nan 0.000 0.615 435 V N 1.429 121.335 119.914 -0.014 0.000 2.233 435 V HA -0.093 4.027 4.120 0.000 0.000 0.247 435 V C 1.990 178.044 176.094 -0.066 0.000 1.050 435 V CA 2.605 64.881 62.300 -0.040 0.000 1.010 435 V CB -1.410 30.388 31.823 -0.042 0.000 0.637 435 V HN 1.394 nan 8.190 nan 0.000 0.444 436 S N -1.499 114.137 115.700 -0.107 0.000 3.469 436 S HA -0.264 4.206 4.470 0.000 0.000 0.628 436 S C -0.172 174.305 174.600 -0.205 0.000 2.687 436 S CA 0.865 58.934 58.200 -0.218 0.000 3.829 436 S CB -1.379 61.725 63.200 -0.160 0.000 0.258 436 S HN 0.307 nan 8.310 nan 0.000 1.222 437 F N 3.429 123.369 119.950 -0.017 0.000 2.545 437 F HA 0.294 4.821 4.527 0.001 0.000 0.348 437 F C -0.323 175.443 175.800 -0.056 0.000 1.163 437 F CA -0.619 57.368 58.000 -0.021 0.000 1.331 437 F CB -0.048 38.954 39.000 0.003 0.000 1.138 437 F HN 0.378 nan 8.300 nan 0.000 0.602 438 P HA -0.006 nan 4.420 nan 0.000 0.251 438 P C 0.916 178.307 177.300 0.151 0.000 1.223 438 P CA 0.933 64.163 63.100 0.218 0.000 0.796 438 P CB -0.025 31.780 31.700 0.175 0.000 1.068 439 T N -3.552 110.995 114.554 -0.013 0.000 3.035 439 T HA 0.025 4.376 4.350 0.000 0.000 0.259 439 T C 1.082 175.794 174.700 0.020 0.000 1.078 439 T CA -0.048 62.049 62.100 -0.005 0.000 1.132 439 T CB -1.260 67.524 68.868 -0.140 0.000 0.900 439 T HN 0.046 nan 8.240 nan 0.000 0.480 440 C N 5.368 124.640 119.300 -0.046 0.000 2.627 440 C HA 0.365 4.825 4.460 0.000 0.000 0.404 440 C C -0.407 174.542 174.990 -0.068 0.000 1.340 440 C CA -1.785 57.190 59.018 -0.071 0.000 1.758 440 C CB 0.577 28.229 27.740 -0.147 0.000 2.501 440 C HN 0.418 nan 8.230 nan 0.000 0.588 441 P HA -0.031 nan 4.420 nan 0.000 0.233 441 P C 0.737 178.023 177.300 -0.022 0.000 1.167 441 P CA 1.228 64.334 63.100 0.009 0.000 0.770 441 P CB 0.086 31.804 31.700 0.030 0.000 0.837 442 L N -1.339 119.840 121.223 -0.072 0.000 2.640 442 L HA 0.332 4.673 4.340 0.000 0.000 0.230 442 L C 1.167 177.945 176.870 -0.153 0.000 1.123 442 L CA -0.512 54.281 54.840 -0.079 0.000 0.900 442 L CB -0.373 41.650 42.059 -0.060 0.000 1.146 442 L HN -0.179 nan 8.230 nan 0.000 0.484 443 A N 0.343 122.972 122.820 -0.319 0.000 2.511 443 A HA 0.247 4.567 4.320 0.000 0.000 0.242 443 A C 1.001 178.351 177.584 -0.390 0.000 1.069 443 A CA 0.329 52.011 52.037 -0.591 0.000 0.763 443 A CB 0.443 18.587 19.000 -1.426 0.000 1.001 443 A HN 0.347 nan 8.150 nan 0.000 0.498 444 M N 1.260 120.728 119.600 -0.219 0.000 2.730 444 M HA 0.287 4.767 4.480 0.000 0.000 0.258 444 M C 0.736 177.077 176.300 0.068 0.000 1.279 444 M CA 1.127 56.420 55.300 -0.011 0.000 1.183 444 M CB 0.377 32.973 32.600 -0.006 0.000 1.291 444 M HN 0.792 nan 8.290 nan 0.000 0.518 445 A N 0.147 122.956 122.820 -0.018 0.000 2.556 445 A HA 0.558 4.878 4.320 0.000 0.000 0.294 445 A C -0.901 176.762 177.584 0.131 0.000 1.091 445 A CA -0.823 51.216 52.037 0.004 0.000 0.704 445 A CB 1.201 19.892 19.000 -0.516 0.000 1.300 445 A HN 0.126 nan 8.150 nan 0.000 0.406 446 E N 0.035 120.381 120.200 0.243 0.000 2.413 446 E HA 0.349 4.699 4.350 0.000 0.000 0.263 446 E C 0.739 177.460 176.600 0.202 0.000 1.015 446 E CA 0.762 57.339 56.400 0.295 0.000 0.916 446 E CB 1.459 31.334 29.700 0.292 0.000 0.947 446 E HN 0.738 nan 8.360 nan 0.000 0.440 447 A N 2.891 125.825 122.820 0.190 0.000 1.878 447 A HA -0.011 4.309 4.320 0.000 0.000 0.188 447 A C 1.819 179.524 177.584 0.201 0.000 2.104 447 A CA 0.522 52.665 52.037 0.177 0.000 1.140 447 A CB -0.358 18.693 19.000 0.085 0.000 1.057 447 A HN 0.641 nan 8.150 nan 0.000 0.646 448 E N 0.433 120.709 120.200 0.126 0.000 2.070 448 E HA -0.234 4.117 4.350 0.000 0.000 0.197 448 E C 1.932 178.609 176.600 0.128 0.000 1.004 448 E CA 1.612 58.073 56.400 0.102 0.000 0.805 448 E CB -0.151 29.578 29.700 0.049 0.000 0.744 448 E HN 0.486 nan 8.360 nan 0.000 0.451 449 R N -0.834 119.760 120.500 0.156 0.000 2.280 449 R HA -0.060 4.281 4.340 0.000 0.000 0.207 449 R C 2.042 178.468 176.300 0.211 0.000 1.043 449 R CA 0.830 57.024 56.100 0.157 0.000 1.006 449 R CB -0.163 30.229 30.300 0.154 0.000 0.885 449 R HN 0.301 nan 8.270 nan 0.000 0.467 450 F N 0.634 120.634 119.950 0.085 0.000 2.446 450 F HA 0.028 4.555 4.527 0.001 0.000 0.292 450 F C 1.829 177.683 175.800 0.090 0.000 1.096 450 F CA 0.232 58.281 58.000 0.082 0.000 1.438 450 F CB -0.043 39.002 39.000 0.074 0.000 1.107 450 F HN -0.156 nan 8.300 nan 0.000 0.546 451 L N 1.681 122.959 121.223 0.091 0.000 2.013 451 L HA -0.096 4.244 4.340 0.000 0.000 0.212 451 L C -0.835 176.026 176.870 -0.015 0.000 1.073 451 L CA 2.311 57.166 54.840 0.026 0.000 0.753 451 L CB -1.727 40.403 42.059 0.118 0.000 0.890 451 L HN -0.000 nan 8.230 nan 0.000 0.432 452 P HA -0.176 nan 4.420 nan 0.000 0.214 452 P C 1.914 179.180 177.300 -0.057 0.000 1.163 452 P CA 2.292 65.384 63.100 -0.013 0.000 0.889 452 P CB -0.217 31.477 31.700 -0.010 0.000 0.790 453 S N -1.680 113.970 115.700 -0.082 0.000 2.406 453 S HA -0.160 4.310 4.470 0.000 0.000 0.228 453 S C 1.916 176.433 174.600 -0.139 0.000 1.020 453 S CA 0.654 58.798 58.200 -0.093 0.000 0.965 453 S CB -1.729 61.434 63.200 -0.060 0.000 0.798 453 S HN 0.020 nan 8.310 nan 0.000 0.488 454 F N 2.947 122.616 119.950 -0.468 0.000 2.134 454 F HA 0.039 4.566 4.527 0.000 0.000 0.299 454 F C 1.895 177.533 175.800 -0.270 0.000 1.097 454 F CA 0.942 58.623 58.000 -0.532 0.000 1.264 454 F CB -0.336 38.070 39.000 -0.990 0.000 1.001 454 F HN 0.099 nan 8.300 nan 0.000 0.479 455 I N 0.383 120.812 120.570 -0.235 0.000 2.614 455 I HA -0.207 3.963 4.170 0.000 0.000 0.258 455 I C 1.816 177.797 176.117 -0.227 0.000 1.189 455 I CA 1.044 62.185 61.300 -0.265 0.000 1.462 455 I CB -1.473 36.464 38.000 -0.105 0.000 1.092 455 I HN 0.137 nan 8.210 nan 0.000 0.442 456 D N 1.165 121.462 120.400 -0.171 0.000 2.117 456 D HA -0.154 4.486 4.640 0.000 0.000 0.197 456 D C 1.895 178.099 176.300 -0.160 0.000 0.987 456 D CA 1.019 54.941 54.000 -0.131 0.000 0.829 456 D CB -0.209 40.535 40.800 -0.092 0.000 0.961 456 D HN 0.294 nan 8.370 nan 0.000 0.460 457 N N 0.527 119.101 118.700 -0.211 0.000 2.142 457 N HA -0.089 4.651 4.740 0.000 0.000 0.186 457 N C 1.874 177.227 175.510 -0.262 0.000 1.023 457 N CA 0.445 53.368 53.050 -0.210 0.000 0.852 457 N CB -0.073 38.296 38.487 -0.197 0.000 0.998 457 N HN 0.197 nan 8.380 nan 0.000 0.424 458 I N 1.771 122.096 120.570 -0.408 0.000 2.252 458 I HA -0.185 3.985 4.170 0.000 0.000 0.245 458 I C 1.503 177.498 176.117 -0.203 0.000 1.102 458 I CA 1.167 62.253 61.300 -0.356 0.000 1.385 458 I CB -1.071 36.645 38.000 -0.472 0.000 1.064 458 I HN 0.023 nan 8.210 nan 0.000 0.414 459 D N 1.178 121.471 120.400 -0.178 0.000 2.158 459 D HA -0.180 4.460 4.640 0.000 0.000 0.197 459 D C 1.878 178.121 176.300 -0.095 0.000 0.995 459 D CA 1.074 55.004 54.000 -0.117 0.000 0.846 459 D CB -0.272 40.465 40.800 -0.105 0.000 0.941 459 D HN 0.309 nan 8.370 nan 0.000 0.456 460 N N 0.200 118.838 118.700 -0.103 0.000 2.188 460 N HA -0.051 4.689 4.740 0.000 0.000 0.184 460 N C 2.080 177.538 175.510 -0.086 0.000 1.018 460 N CA 0.326 53.324 53.050 -0.087 0.000 0.858 460 N CB -0.278 38.160 38.487 -0.083 0.000 0.989 460 N HN 0.272 nan 8.380 nan 0.000 0.426 461 L N 0.293 121.469 121.223 -0.078 0.000 2.056 461 L HA -0.053 4.287 4.340 0.000 0.000 0.207 461 L C 2.240 179.127 176.870 0.028 0.000 1.078 461 L CA 0.770 55.593 54.840 -0.027 0.000 0.749 461 L CB -0.334 41.730 42.059 0.007 0.000 0.901 461 L HN 0.121 nan 8.230 nan 0.000 0.433 462 M N -0.280 119.323 119.600 0.005 0.000 2.117 462 M HA -0.167 4.314 4.480 0.000 0.000 0.262 462 M C 2.587 178.891 176.300 0.007 0.000 1.065 462 M CA 1.960 57.284 55.300 0.039 0.000 1.114 462 M CB -1.275 31.330 32.600 0.009 0.000 1.361 462 M HN 0.290 nan 8.290 nan 0.000 0.408 463 A N 0.405 123.201 122.820 -0.041 0.000 1.877 463 A HA -0.202 4.118 4.320 0.000 0.000 0.216 463 A C 2.305 179.832 177.584 -0.094 0.000 1.186 463 A CA 2.031 54.033 52.037 -0.059 0.000 0.620 463 A CB -0.735 18.227 19.000 -0.063 0.000 0.822 463 A HN 0.525 nan 8.150 nan 0.000 0.443 464 K N -1.119 119.186 120.400 -0.158 0.000 2.160 464 K HA -0.221 4.100 4.320 0.000 0.000 0.206 464 K C 1.079 177.452 176.600 -0.377 0.000 1.047 464 K CA 1.702 57.815 56.287 -0.291 0.000 0.930 464 K CB -0.240 32.012 32.500 -0.412 0.000 0.720 464 K HN 0.651 nan 8.250 nan 0.000 0.450 465 H N -1.221 117.832 119.070 -0.030 0.000 2.520 465 H HA 0.158 4.714 4.556 0.000 0.000 0.284 465 H C 0.789 176.078 175.328 -0.066 0.000 1.037 465 H CA 0.648 56.673 56.048 -0.037 0.000 1.168 465 H CB 0.849 30.601 29.762 -0.017 0.000 1.497 465 H HN 0.520 nan 8.280 nan 0.000 0.547 466 G N 1.505 110.303 108.800 -0.002 0.000 2.198 466 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 466 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 466 G C 0.731 175.599 174.900 -0.053 0.000 1.025 466 G CA 0.662 45.742 45.100 -0.034 0.000 0.769 466 G HN 0.441 nan 8.290 nan 0.000 0.507 467 V N -3.449 116.447 119.914 -0.030 0.000 2.854 467 V HA 0.574 4.694 4.120 0.000 0.000 0.366 467 V C 1.549 177.641 176.094 -0.004 0.000 1.322 467 V CA 0.880 63.148 62.300 -0.053 0.000 1.243 467 V CB 0.341 32.105 31.823 -0.098 0.000 1.337 467 V HN 0.148 nan 8.190 nan 0.000 0.585 468 S N 1.339 117.030 115.700 -0.014 0.000 2.469 468 S HA -0.117 4.353 4.470 0.000 0.000 0.238 468 S C 1.374 175.973 174.600 -0.000 0.000 0.998 468 S CA 1.786 59.979 58.200 -0.011 0.000 0.957 468 S CB -0.171 63.014 63.200 -0.025 0.000 0.764 468 S HN 0.760 nan 8.310 nan 0.000 0.514 469 D N 0.596 120.997 120.400 0.002 0.000 2.339 469 D HA 0.123 4.763 4.640 0.000 0.000 0.217 469 D C 0.760 177.098 176.300 0.062 0.000 1.050 469 D CA 0.325 54.337 54.000 0.019 0.000 0.856 469 D CB 0.225 41.029 40.800 0.005 0.000 0.922 469 D HN 0.339 nan 8.370 nan 0.000 0.518 470 E N 0.873 121.116 120.200 0.072 0.000 2.292 470 E HA 0.211 4.561 4.350 0.000 0.000 0.258 470 E C 0.442 177.155 176.600 0.188 0.000 1.115 470 E CA -0.280 56.199 56.400 0.132 0.000 0.929 470 E CB 1.273 31.063 29.700 0.151 0.000 1.161 470 E HN 0.330 nan 8.360 nan 0.000 0.453 471 H N -1.636 117.522 119.070 0.147 0.000 3.016 471 H HA 0.558 5.114 4.556 0.000 0.000 0.362 471 H C -1.052 174.293 175.328 0.028 0.000 1.233 471 H CA -0.812 55.271 56.048 0.058 0.000 1.124 471 H CB 0.807 30.582 29.762 0.022 0.000 1.850 471 H HN 0.283 nan 8.280 nan 0.000 0.549 472 I N 2.217 122.782 120.570 -0.009 0.000 2.466 472 I HA 0.131 4.301 4.170 0.000 0.000 0.289 472 I C -0.080 176.057 176.117 0.033 0.000 1.026 472 I CA -1.244 59.979 61.300 -0.129 0.000 1.078 472 I CB 2.488 40.279 38.000 -0.349 0.000 1.249 472 I HN 0.311 nan 8.210 nan 0.000 0.429 473 V N 7.062 127.027 119.914 0.085 0.000 2.400 473 V HA 0.082 4.202 4.120 0.000 0.000 0.263 473 V C 0.223 176.348 176.094 0.052 0.000 1.026 473 V CA 0.488 62.846 62.300 0.096 0.000 1.077 473 V CB 0.147 32.027 31.823 0.095 0.000 1.054 473 V HN 0.647 nan 8.190 nan 0.000 0.477 474 M N 6.780 126.412 119.600 0.054 0.000 2.243 474 M HA 0.590 5.070 4.480 0.000 0.000 0.324 474 M C -0.527 175.826 176.300 0.088 0.000 1.031 474 M CA -0.354 54.987 55.300 0.069 0.000 0.949 474 M CB 1.312 33.954 32.600 0.071 0.000 1.615 474 M HN 0.555 nan 8.290 nan 0.000 0.430 475 R N 2.830 123.377 120.500 0.078 0.000 2.725 475 R HA 0.775 5.115 4.340 0.000 0.000 0.277 475 R C -1.648 174.676 176.300 0.038 0.000 0.987 475 R CA -0.995 55.141 56.100 0.061 0.000 0.901 475 R CB 2.614 32.935 30.300 0.034 0.000 1.207 475 R HN 0.462 nan 8.270 nan 0.000 0.463 476 V N 1.124 121.059 119.914 0.035 0.000 2.444 476 V HA 0.419 4.539 4.120 0.000 0.000 0.294 476 V C -0.289 175.820 176.094 0.026 0.000 1.022 476 V CA -0.616 61.683 62.300 -0.001 0.000 0.850 476 V CB 1.821 33.645 31.823 0.002 0.000 0.992 476 V HN 0.754 nan 8.190 nan 0.000 0.426 477 T N 3.033 117.605 114.554 0.030 0.000 2.807 477 T HA 0.511 4.861 4.350 0.000 0.000 0.279 477 T C 1.192 175.922 174.700 0.049 0.000 0.993 477 T CA 0.364 62.477 62.100 0.022 0.000 0.970 477 T CB 1.570 70.432 68.868 -0.010 0.000 0.950 477 T HN 0.873 nan 8.240 nan 0.000 0.441 478 G N 2.285 111.089 108.800 0.007 0.000 2.498 478 G HA2 0.096 4.056 3.960 0.000 0.000 0.219 478 G HA3 0.096 4.056 3.960 0.000 0.000 0.219 478 G C 0.803 175.672 174.900 -0.052 0.000 1.119 478 G CA 0.894 45.976 45.100 -0.031 0.000 0.766 478 G HN 1.098 nan 8.290 nan 0.000 0.552 479 C N -3.934 115.343 119.300 -0.037 0.000 3.320 479 C HA 0.666 5.126 4.460 0.000 0.000 0.335 479 C C -1.974 172.977 174.990 -0.065 0.000 1.430 479 C CA -0.980 58.018 59.018 -0.032 0.000 1.271 479 C CB 1.615 29.315 27.740 -0.067 0.000 1.609 479 C HN 0.003 nan 8.230 nan 0.000 0.457 480 P HA -0.024 nan 4.420 nan 0.000 0.234 480 P C 0.861 178.087 177.300 -0.123 0.000 1.167 480 P CA 1.147 64.116 63.100 -0.218 0.000 0.763 480 P CB -0.110 31.291 31.700 -0.498 0.000 0.835 481 N N 0.864 119.510 118.700 -0.091 0.000 2.272 481 N HA -0.113 4.627 4.740 0.000 0.000 0.185 481 N C 1.635 177.109 175.510 -0.061 0.000 1.014 481 N CA 1.814 54.827 53.050 -0.063 0.000 0.870 481 N CB -0.863 37.593 38.487 -0.053 0.000 0.975 481 N HN 0.273 nan 8.380 nan 0.000 0.433 482 G N -0.374 108.386 108.800 -0.066 0.000 2.147 482 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 482 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 482 G C 1.143 176.012 174.900 -0.051 0.000 1.005 482 G CA 0.406 45.468 45.100 -0.063 0.000 0.713 482 G HN 0.418 nan 8.290 nan 0.000 0.515 483 C N -0.209 119.065 119.300 -0.045 0.000 2.411 483 C HA 0.162 4.622 4.460 0.000 0.000 0.279 483 C C 2.966 177.940 174.990 -0.027 0.000 1.288 483 C CA 1.451 60.447 59.018 -0.037 0.000 1.764 483 C CB -1.072 26.647 27.740 -0.034 0.000 1.974 483 C HN 0.933 nan 8.230 nan 0.000 0.498 484 G N -0.528 108.259 108.800 -0.022 0.000 2.848 484 G HA2 0.034 3.994 3.960 0.000 0.000 0.208 484 G HA3 0.034 3.994 3.960 0.000 0.000 0.208 484 G C 0.831 175.723 174.900 -0.013 0.000 1.152 484 G CA -0.159 44.936 45.100 -0.008 0.000 0.789 484 G HN 0.692 nan 8.290 nan 0.000 0.531 485 R N -1.438 119.045 120.500 -0.029 0.000 3.531 485 R HA -0.239 4.101 4.340 0.000 0.000 0.280 485 R C 1.639 177.917 176.300 -0.037 0.000 1.130 485 R CA 0.364 56.442 56.100 -0.036 0.000 0.757 485 R CB -2.096 28.187 30.300 -0.029 0.000 1.218 485 R HN 0.433 nan 8.270 nan 0.000 0.454 486 A N 0.292 123.083 122.820 -0.047 0.000 2.067 486 A HA -0.036 4.285 4.320 0.000 0.000 0.219 486 A C 1.829 179.353 177.584 -0.100 0.000 1.158 486 A CA 0.828 52.832 52.037 -0.055 0.000 0.661 486 A CB -0.042 18.924 19.000 -0.056 0.000 0.801 486 A HN 0.217 nan 8.150 nan 0.000 0.452 487 M N -0.555 118.969 119.600 -0.127 0.000 2.691 487 M HA 0.239 4.719 4.480 0.000 0.000 0.227 487 M C 0.601 176.847 176.300 -0.090 0.000 1.120 487 M CA 0.793 56.001 55.300 -0.152 0.000 1.034 487 M CB -0.735 31.766 32.600 -0.165 0.000 1.675 487 M HN 0.363 nan 8.290 nan 0.000 0.514 488 L N -1.210 119.978 121.223 -0.058 0.000 3.259 488 L HA 0.375 4.715 4.340 0.000 0.000 0.292 488 L C 0.672 177.533 176.870 -0.015 0.000 1.219 488 L CA -0.360 54.460 54.840 -0.034 0.000 1.035 488 L CB 0.369 42.416 42.059 -0.019 0.000 1.424 488 L HN 0.058 nan 8.230 nan 0.000 0.603 489 A N -0.092 122.721 122.820 -0.011 0.000 2.271 489 A HA 0.322 4.643 4.320 0.000 0.000 0.288 489 A C 0.982 178.582 177.584 0.025 0.000 1.094 489 A CA -0.225 51.820 52.037 0.015 0.000 0.828 489 A CB 0.735 19.749 19.000 0.023 0.000 1.091 489 A HN 0.288 nan 8.150 nan 0.000 0.493 490 E N -0.683 119.542 120.200 0.041 0.000 2.107 490 E HA 0.023 4.373 4.350 0.000 0.000 0.191 490 E C -0.498 176.160 176.600 0.096 0.000 0.982 490 E CA 0.978 57.412 56.400 0.056 0.000 0.809 490 E CB 0.138 29.879 29.700 0.068 0.000 0.756 490 E HN 0.339 nan 8.360 nan 0.000 0.459 491 V N 0.814 120.783 119.914 0.091 0.000 2.409 491 V HA 0.469 4.589 4.120 0.000 0.000 0.290 491 V C -0.087 176.065 176.094 0.097 0.000 1.017 491 V CA -0.756 61.612 62.300 0.113 0.000 0.841 491 V CB 1.545 33.419 31.823 0.084 0.000 1.003 491 V HN 0.142 nan 8.190 nan 0.000 0.426 492 G N 4.459 113.327 108.800 0.113 0.000 2.461 492 G HA2 0.708 4.668 3.960 0.000 0.000 0.323 492 G HA3 0.708 4.668 3.960 0.000 0.000 0.323 492 G C -1.539 173.429 174.900 0.113 0.000 1.229 492 G CA -0.552 44.592 45.100 0.072 0.000 0.941 492 G HN 0.434 nan 8.290 nan 0.000 0.477 493 L N 1.844 123.096 121.223 0.049 0.000 2.313 493 L HA 0.523 4.863 4.340 0.000 0.000 0.283 493 L C -0.166 176.769 176.870 0.107 0.000 1.013 493 L CA -0.744 54.120 54.840 0.040 0.000 0.816 493 L CB 2.101 44.007 42.059 -0.256 0.000 1.236 493 L HN 0.265 nan 8.230 nan 0.000 0.419 494 V N 2.546 122.601 119.914 0.235 0.000 2.378 494 V HA 0.561 4.681 4.120 0.000 0.000 0.288 494 V C 0.753 177.029 176.094 0.303 0.000 1.016 494 V CA -0.992 61.444 62.300 0.227 0.000 0.840 494 V CB 1.365 33.303 31.823 0.193 0.000 0.994 494 V HN 0.853 nan 8.190 nan 0.000 0.431 495 G N 2.942 111.884 108.800 0.238 0.000 2.265 495 G HA2 0.181 4.142 3.960 0.000 0.000 0.240 495 G HA3 0.181 4.142 3.960 0.000 0.000 0.240 495 G C 0.423 175.363 174.900 0.066 0.000 1.270 495 G CA 0.158 45.257 45.100 -0.002 0.000 0.901 495 G HN 0.834 nan 8.290 nan 0.000 0.507 496 K N 0.882 121.201 120.400 -0.134 0.000 2.462 496 K HA 0.547 4.867 4.320 0.000 0.000 0.201 496 K C 0.706 177.232 176.600 -0.124 0.000 1.268 496 K CA 0.683 56.890 56.287 -0.133 0.000 0.933 496 K CB 0.577 32.911 32.500 -0.276 0.000 1.162 496 K HN 0.753 nan 8.250 nan 0.000 0.527 497 A N 0.735 123.442 122.820 -0.189 0.000 2.540 497 A HA 0.482 4.803 4.320 0.000 0.000 0.291 497 A C -2.928 174.550 177.584 -0.176 0.000 1.083 497 A CA -1.127 50.834 52.037 -0.127 0.000 0.650 497 A CB 0.743 19.680 19.000 -0.106 0.000 1.292 497 A HN -0.103 nan 8.150 nan 0.000 0.435 498 P HA 0.301 nan 4.420 nan 0.000 0.260 498 P C 0.971 178.177 177.300 -0.157 0.000 1.185 498 P CA 2.406 65.446 63.100 -0.100 0.000 0.763 498 P CB 0.398 32.056 31.700 -0.069 0.000 0.776 499 G N 2.820 111.487 108.800 -0.221 0.000 2.155 499 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 499 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 499 G C 0.055 174.801 174.900 -0.256 0.000 0.983 499 G CA -0.216 44.777 45.100 -0.178 0.000 0.676 499 G HN 0.577 nan 8.290 nan 0.000 0.528 500 R N -1.060 119.139 120.500 -0.501 0.000 2.621 500 R HA 0.698 5.038 4.340 0.000 0.000 0.292 500 R C -1.209 174.700 176.300 -0.652 0.000 0.969 500 R CA -0.736 55.138 56.100 -0.377 0.000 0.887 500 R CB 1.567 31.751 30.300 -0.194 0.000 1.180 500 R HN 0.214 nan 8.270 nan 0.000 0.450 501 Y N -0.108 120.143 120.300 -0.082 0.000 2.588 501 Y HA 0.328 4.879 4.550 0.001 0.000 0.343 501 Y C -0.187 175.710 175.900 -0.005 0.000 1.065 501 Y CA -1.306 56.761 58.100 -0.055 0.000 1.038 501 Y CB 1.687 40.089 38.460 -0.097 0.000 1.297 501 Y HN 0.398 nan 8.280 nan 0.000 0.467 502 N N 1.567 120.399 118.700 0.221 0.000 2.455 502 N HA 0.349 5.089 4.740 0.000 0.000 0.280 502 N C -1.474 174.187 175.510 0.252 0.000 1.055 502 N CA -0.514 52.644 53.050 0.180 0.000 0.961 502 N CB 1.550 40.179 38.487 0.238 0.000 1.121 502 N HN 0.533 nan 8.380 nan 0.000 0.476 503 L N 3.882 125.197 121.223 0.152 0.000 2.265 503 L HA 0.322 4.663 4.340 0.000 0.000 0.289 503 L C -0.536 176.412 176.870 0.129 0.000 1.033 503 L CA -0.289 54.668 54.840 0.195 0.000 0.814 503 L CB 0.114 42.300 42.059 0.212 0.000 1.203 503 L HN 0.505 nan 8.230 nan 0.000 0.423 504 H N 6.156 125.294 119.070 0.114 0.000 2.492 504 H HA 0.598 5.154 4.556 0.000 0.000 0.345 504 H C -0.955 174.408 175.328 0.059 0.000 1.136 504 H CA -0.753 55.341 56.048 0.077 0.000 1.202 504 H CB 2.021 31.798 29.762 0.024 0.000 1.524 504 H HN 0.523 nan 8.280 nan 0.000 0.506 505 L N -0.062 121.224 121.223 0.105 0.000 2.376 505 L HA 0.438 4.778 4.340 0.000 0.000 0.258 505 L C 0.788 177.631 176.870 -0.046 0.000 1.013 505 L CA -0.567 54.274 54.840 0.003 0.000 0.822 505 L CB 2.356 44.311 42.059 -0.173 0.000 1.388 505 L HN 0.980 nan 8.230 nan 0.000 0.413 506 G N 0.640 109.388 108.800 -0.086 0.000 2.184 506 G HA2 -0.150 3.811 3.960 0.000 0.000 0.206 506 G HA3 -0.150 3.811 3.960 0.000 0.000 0.206 506 G C 0.342 175.200 174.900 -0.071 0.000 0.995 506 G CA -0.247 44.787 45.100 -0.110 0.000 0.651 506 G HN 1.022 nan 8.290 nan 0.000 0.511 507 G N 0.147 108.926 108.800 -0.035 0.000 2.553 507 G HA2 0.574 4.534 3.960 0.000 0.000 0.278 507 G HA3 0.574 4.534 3.960 0.000 0.000 0.278 507 G C 0.133 175.017 174.900 -0.027 0.000 1.349 507 G CA 0.379 45.462 45.100 -0.028 0.000 1.037 507 G HN 1.154 nan 8.290 nan 0.000 0.508 508 N N -2.663 116.030 118.700 -0.011 0.000 2.577 508 N HA 0.299 5.039 4.740 0.000 0.000 0.285 508 N C 0.770 176.300 175.510 0.034 0.000 1.309 508 N CA -1.059 51.994 53.050 0.005 0.000 0.798 508 N CB 1.401 39.892 38.487 0.006 0.000 1.463 508 N HN 0.381 nan 8.380 nan 0.000 0.518 509 R N -0.418 120.115 120.500 0.055 0.000 2.096 509 R HA 0.029 4.369 4.340 0.000 0.000 0.235 509 R C 1.511 177.870 176.300 0.098 0.000 1.127 509 R CA 1.797 57.953 56.100 0.094 0.000 0.968 509 R CB -0.742 29.634 30.300 0.127 0.000 0.861 509 R HN 0.772 nan 8.270 nan 0.000 0.440 510 I N -2.935 117.692 120.570 0.096 0.000 3.251 510 I HA 0.253 4.423 4.170 0.000 0.000 0.277 510 I C 0.785 176.936 176.117 0.057 0.000 1.268 510 I CA 0.694 62.056 61.300 0.102 0.000 1.449 510 I CB 0.021 38.129 38.000 0.181 0.000 1.083 510 I HN 0.182 nan 8.210 nan 0.000 0.464 511 G N 2.474 111.302 108.800 0.045 0.000 2.248 511 G HA2 -0.254 3.706 3.960 0.000 0.000 0.263 511 G HA3 -0.254 3.706 3.960 0.000 0.000 0.263 511 G C 0.474 175.395 174.900 0.035 0.000 1.082 511 G CA 0.483 45.601 45.100 0.030 0.000 0.863 511 G HN 0.654 nan 8.290 nan 0.000 0.495 512 T N -3.409 111.133 114.554 -0.021 0.000 3.085 512 T HA 0.523 4.873 4.350 0.000 0.000 0.264 512 T C 0.614 175.183 174.700 -0.218 0.000 1.019 512 T CA 0.362 62.349 62.100 -0.189 0.000 0.910 512 T CB 0.748 69.576 68.868 -0.066 0.000 1.059 512 T HN 0.636 nan 8.240 nan 0.000 0.542 513 R N 0.782 121.208 120.500 -0.124 0.000 2.621 513 R HA 0.572 4.913 4.340 0.000 0.000 0.284 513 R C -1.297 174.953 176.300 -0.083 0.000 0.998 513 R CA -0.947 55.090 56.100 -0.106 0.000 0.895 513 R CB 1.139 31.394 30.300 -0.076 0.000 1.195 513 R HN 0.104 nan 8.270 nan 0.000 0.450 514 I N 5.297 125.817 120.570 -0.083 0.000 2.395 514 I HA 0.280 4.451 4.170 0.000 0.000 0.289 514 I C -1.972 174.117 176.117 -0.047 0.000 1.023 514 I CA -2.730 58.528 61.300 -0.069 0.000 1.350 514 I CB 0.948 38.902 38.000 -0.076 0.000 1.409 514 I HN 0.486 nan 8.210 nan 0.000 0.507 515 P HA 0.268 nan 4.420 nan 0.000 0.286 515 P C -0.353 177.014 177.300 0.111 0.000 1.269 515 P CA -0.628 62.491 63.100 0.031 0.000 0.787 515 P CB 1.184 32.921 31.700 0.062 0.000 0.920 516 R N 3.535 124.064 120.500 0.047 0.000 2.641 516 R HA 0.300 4.640 4.340 0.000 0.000 0.269 516 R C 0.506 176.776 176.300 -0.050 0.000 1.074 516 R CA -0.592 55.516 56.100 0.014 0.000 1.133 516 R CB 0.344 30.629 30.300 -0.024 0.000 1.029 516 R HN 0.498 nan 8.270 nan 0.000 0.488 517 M N 4.185 123.633 119.600 -0.254 0.000 2.246 517 M HA -0.037 4.443 4.480 0.000 0.000 0.350 517 M C -0.418 175.798 176.300 -0.140 0.000 1.406 517 M CA 0.281 55.247 55.300 -0.556 0.000 1.089 517 M CB 0.609 32.898 32.600 -0.519 0.000 1.782 517 M HN 0.800 nan 8.290 nan 0.000 0.457 518 Y N 5.682 125.851 120.300 -0.220 0.000 2.353 518 Y HA 0.374 4.924 4.550 0.001 0.000 0.294 518 Y C -0.257 175.605 175.900 -0.064 0.000 1.135 518 Y CA 0.931 58.974 58.100 -0.096 0.000 1.176 518 Y CB 0.673 39.106 38.460 -0.044 0.000 1.124 518 Y HN 0.530 nan 8.280 nan 0.000 0.537 519 K N 0.755 121.083 120.400 -0.120 0.000 2.477 519 K HA 0.281 4.601 4.320 0.000 0.000 0.255 519 K C -1.460 175.099 176.600 -0.068 0.000 0.952 519 K CA -0.850 55.339 56.287 -0.165 0.000 0.826 519 K CB 2.796 35.203 32.500 -0.156 0.000 1.331 519 K HN 0.027 nan 8.250 nan 0.000 0.437 520 E N 1.795 121.960 120.200 -0.057 0.000 2.222 520 E HA 0.160 4.510 4.350 0.000 0.000 0.267 520 E C -0.899 175.686 176.600 -0.024 0.000 0.884 520 E CA -0.489 55.893 56.400 -0.030 0.000 0.764 520 E CB 0.890 30.574 29.700 -0.026 0.000 1.169 520 E HN 0.572 nan 8.360 nan 0.000 0.413 521 N N 2.691 121.376 118.700 -0.025 0.000 2.714 521 N HA -0.181 4.559 4.740 0.000 0.000 0.253 521 N C -1.047 174.455 175.510 -0.013 0.000 1.024 521 N CA 1.309 54.333 53.050 -0.043 0.000 0.726 521 N CB -1.367 37.081 38.487 -0.066 0.000 0.908 521 N HN 0.567 nan 8.380 nan 0.000 0.542 522 I N -3.245 117.342 120.570 0.029 0.000 2.863 522 I HA 0.702 4.873 4.170 0.000 0.000 0.311 522 I C 0.989 177.164 176.117 0.096 0.000 1.026 522 I CA -0.774 60.558 61.300 0.054 0.000 1.077 522 I CB 1.978 40.017 38.000 0.064 0.000 1.262 522 I HN 0.143 nan 8.210 nan 0.000 0.461 523 T N -1.381 113.233 114.554 0.099 0.000 2.862 523 T HA 0.262 4.612 4.350 0.000 0.000 0.276 523 T C 0.826 175.642 174.700 0.193 0.000 0.974 523 T CA -0.267 61.913 62.100 0.134 0.000 0.966 523 T CB 1.799 70.725 68.868 0.096 0.000 1.072 523 T HN 0.887 nan 8.240 nan 0.000 0.538 524 E N 0.647 120.993 120.200 0.243 0.000 2.070 524 E HA -0.130 4.221 4.350 0.000 0.000 0.197 524 E C -0.795 175.955 176.600 0.249 0.000 1.004 524 E CA 1.435 58.020 56.400 0.308 0.000 0.805 524 E CB -1.179 28.772 29.700 0.419 0.000 0.744 524 E HN 0.521 nan 8.360 nan 0.000 0.451 525 P HA -0.159 nan 4.420 nan 0.000 0.216 525 P C 0.538 177.918 177.300 0.134 0.000 1.150 525 P CA 1.584 64.770 63.100 0.143 0.000 0.837 525 P CB -0.028 31.737 31.700 0.109 0.000 0.786 526 E N -0.845 119.433 120.200 0.129 0.000 2.106 526 E HA -0.109 4.241 4.350 0.000 0.000 0.192 526 E C 2.012 178.698 176.600 0.143 0.000 0.984 526 E CA 0.786 57.255 56.400 0.115 0.000 0.806 526 E CB -0.529 29.226 29.700 0.092 0.000 0.750 526 E HN 0.258 nan 8.360 nan 0.000 0.458 527 I N 0.699 121.378 120.570 0.180 0.000 2.179 527 I HA -0.260 3.910 4.170 0.000 0.000 0.242 527 I C 2.120 178.369 176.117 0.221 0.000 1.088 527 I CA 0.652 62.083 61.300 0.218 0.000 1.357 527 I CB -0.127 38.026 38.000 0.256 0.000 1.051 527 I HN 0.124 nan 8.210 nan 0.000 0.409 528 L N 0.780 122.134 121.223 0.219 0.000 2.042 528 L HA -0.186 4.154 4.340 0.000 0.000 0.210 528 L C 2.708 179.652 176.870 0.122 0.000 1.076 528 L CA 2.157 57.089 54.840 0.152 0.000 0.749 528 L CB -1.536 40.599 42.059 0.126 0.000 0.893 528 L HN 0.230 nan 8.230 nan 0.000 0.432 529 A N -1.700 121.194 122.820 0.124 0.000 1.902 529 A HA -0.191 4.130 4.320 0.000 0.000 0.217 529 A C 2.520 180.182 177.584 0.131 0.000 1.181 529 A CA 2.020 54.125 52.037 0.113 0.000 0.623 529 A CB -0.658 18.401 19.000 0.098 0.000 0.818 529 A HN 0.447 nan 8.150 nan 0.000 0.443 530 S N -0.280 115.514 115.700 0.156 0.000 2.368 530 S HA -0.019 4.452 4.470 0.000 0.000 0.224 530 S C 1.794 176.508 174.600 0.190 0.000 1.029 530 S CA 1.262 59.582 58.200 0.200 0.000 0.988 530 S CB -0.376 62.984 63.200 0.268 0.000 0.838 530 S HN 0.509 nan 8.310 nan 0.000 0.462 531 L N 1.324 122.641 121.223 0.157 0.000 2.141 531 L HA -0.107 4.234 4.340 0.000 0.000 0.209 531 L C 2.420 179.340 176.870 0.083 0.000 1.094 531 L CA 1.038 55.939 54.840 0.101 0.000 0.763 531 L CB -0.543 41.538 42.059 0.037 0.000 0.908 531 L HN 0.252 nan 8.230 nan 0.000 0.437 532 D N 0.469 120.937 120.400 0.112 0.000 2.104 532 D HA -0.270 4.370 4.640 0.000 0.000 0.194 532 D C 2.021 178.399 176.300 0.131 0.000 0.994 532 D CA 1.529 55.634 54.000 0.175 0.000 0.830 532 D CB 0.118 41.020 40.800 0.170 0.000 0.959 532 D HN 0.328 nan 8.370 nan 0.000 0.452 533 E N -0.171 120.101 120.200 0.121 0.000 2.031 533 E HA -0.162 4.188 4.350 0.000 0.000 0.193 533 E C 2.555 179.207 176.600 0.088 0.000 0.994 533 E CA 0.809 57.270 56.400 0.101 0.000 0.800 533 E CB -0.165 29.610 29.700 0.125 0.000 0.752 533 E HN 0.326 nan 8.360 nan 0.000 0.447 534 L N 0.580 121.894 121.223 0.151 0.000 2.056 534 L HA -0.168 4.173 4.340 0.000 0.000 0.207 534 L C 2.690 179.751 176.870 0.317 0.000 1.078 534 L CA 0.881 55.873 54.840 0.253 0.000 0.749 534 L CB -0.421 41.839 42.059 0.334 0.000 0.901 534 L HN 0.227 nan 8.230 nan 0.000 0.433 535 I N 0.132 120.800 120.570 0.163 0.000 2.286 535 I HA -0.202 3.968 4.170 0.000 0.000 0.248 535 I C 2.633 178.637 176.117 -0.189 0.000 1.115 535 I CA 1.341 62.698 61.300 0.096 0.000 1.392 535 I CB -0.785 37.200 38.000 -0.026 0.000 1.065 535 I HN 0.281 nan 8.210 nan 0.000 0.418 536 G N 0.679 109.117 108.800 -0.604 0.000 2.421 536 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 536 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 536 G C 1.826 176.604 174.900 -0.202 0.000 1.171 536 G CA 0.426 45.087 45.100 -0.730 0.000 0.775 536 G HN 0.280 nan 8.290 nan 0.000 0.543 537 R N -1.162 119.314 120.500 -0.040 0.000 2.081 537 R HA -0.102 4.239 4.340 0.000 0.000 0.235 537 R C 2.280 178.489 176.300 -0.152 0.000 1.131 537 R CA 1.338 57.462 56.100 0.040 0.000 0.960 537 R CB -0.478 29.961 30.300 0.232 0.000 0.856 537 R HN 0.528 nan 8.270 nan 0.000 0.436 538 W N 1.661 122.687 121.300 -0.457 0.000 2.335 538 W HA -0.195 4.466 4.660 0.000 0.000 0.311 538 W C 2.174 178.372 176.519 -0.535 0.000 1.213 538 W CA 1.666 58.458 57.345 -0.921 0.000 1.274 538 W CB -0.568 28.711 29.460 -0.302 0.000 1.148 538 W HN 0.100 nan 8.180 nan 0.000 0.498 539 A N 0.281 122.883 122.820 -0.363 0.000 1.940 539 A HA -0.222 4.098 4.320 0.000 0.000 0.219 539 A C 1.981 179.357 177.584 -0.347 0.000 1.176 539 A CA 2.233 54.000 52.037 -0.451 0.000 0.631 539 A CB -0.592 18.277 19.000 -0.218 0.000 0.814 539 A HN 0.440 nan 8.150 nan 0.000 0.446 540 K N -1.117 119.138 120.400 -0.241 0.000 2.242 540 K HA 0.056 4.376 4.320 0.000 0.000 0.200 540 K C 1.378 177.896 176.600 -0.136 0.000 1.050 540 K CA 1.056 57.252 56.287 -0.152 0.000 0.981 540 K CB 0.162 32.620 32.500 -0.071 0.000 0.795 540 K HN 0.558 nan 8.250 nan 0.000 0.477 541 E N 0.894 120.993 120.200 -0.168 0.000 2.476 541 E HA 0.007 4.358 4.350 0.000 0.000 0.199 541 E C -0.111 176.471 176.600 -0.029 0.000 1.021 541 E CA -0.258 56.122 56.400 -0.032 0.000 0.907 541 E CB 0.446 30.257 29.700 0.185 0.000 0.974 541 E HN 0.208 nan 8.360 nan 0.000 0.489 542 R N 1.674 122.008 120.500 -0.277 0.000 2.694 542 R HA 0.176 4.516 4.340 0.000 0.000 0.268 542 R C -0.089 176.180 176.300 -0.052 0.000 1.061 542 R CA -0.067 55.944 56.100 -0.148 0.000 1.133 542 R CB 0.715 30.791 30.300 -0.374 0.000 1.020 542 R HN -0.115 nan 8.270 nan 0.000 0.475 543 E N 0.856 121.085 120.200 0.048 0.000 2.351 543 E HA 0.246 4.596 4.350 0.000 0.000 0.255 543 E C -0.258 176.338 176.600 -0.007 0.000 1.188 543 E CA -0.650 55.764 56.400 0.025 0.000 0.940 543 E CB 0.698 30.432 29.700 0.056 0.000 1.094 543 E HN 0.734 nan 8.360 nan 0.000 0.474 544 A N 0.478 123.292 122.820 -0.010 0.000 2.522 544 A HA 0.365 4.685 4.320 0.000 0.000 0.256 544 A C 1.078 178.665 177.584 0.006 0.000 1.086 544 A CA 0.674 52.699 52.037 -0.019 0.000 0.763 544 A CB -0.851 18.139 19.000 -0.016 0.000 1.024 544 A HN 0.777 nan 8.150 nan 0.000 0.502 545 G N 1.569 110.369 108.800 0.000 0.000 2.168 545 G HA2 -0.263 3.698 3.960 0.000 0.000 0.257 545 G HA3 -0.263 3.698 3.960 0.000 0.000 0.257 545 G C 0.142 175.096 174.900 0.091 0.000 0.997 545 G CA 0.621 45.744 45.100 0.038 0.000 0.708 545 G HN 1.088 nan 8.290 nan 0.000 0.520 546 E N 0.657 120.930 120.200 0.122 0.000 2.223 546 E HA 0.493 4.844 4.350 0.000 0.000 0.282 546 E C 1.238 178.083 176.600 0.408 0.000 1.046 546 E CA 0.003 56.533 56.400 0.216 0.000 0.857 546 E CB 0.181 30.017 29.700 0.228 0.000 1.055 546 E HN 0.390 nan 8.360 nan 0.000 0.409 547 G N 3.238 112.206 108.800 0.279 0.000 2.569 547 G HA2 -0.067 3.893 3.960 0.000 0.000 0.249 547 G HA3 -0.067 3.893 3.960 0.000 0.000 0.249 547 G C 0.283 175.222 174.900 0.065 0.000 1.216 547 G CA -0.497 44.733 45.100 0.217 0.000 0.845 547 G HN 0.739 nan 8.290 nan 0.000 0.568 548 F N 1.693 121.254 119.950 -0.649 0.000 2.095 548 F HA -0.051 4.476 4.527 0.000 0.000 0.298 548 F C 2.462 178.029 175.800 -0.389 0.000 1.104 548 F CA 2.502 59.830 58.000 -1.121 0.000 1.232 548 F CB -0.441 37.728 39.000 -1.384 0.000 0.987 548 F HN 0.446 nan 8.300 nan 0.000 0.475 549 G N -0.224 108.427 108.800 -0.249 0.000 2.446 549 G HA2 -0.292 3.669 3.960 0.000 0.000 0.217 549 G HA3 -0.292 3.669 3.960 0.000 0.000 0.217 549 G C 1.395 176.165 174.900 -0.217 0.000 1.168 549 G CA 1.121 46.085 45.100 -0.227 0.000 0.771 549 G HN 0.344 nan 8.290 nan 0.000 0.551 550 D N -0.138 120.195 120.400 -0.111 0.000 2.144 550 D HA -0.098 4.543 4.640 0.000 0.000 0.199 550 D C 1.968 178.218 176.300 -0.084 0.000 0.984 550 D CA 0.512 54.472 54.000 -0.067 0.000 0.834 550 D CB -0.348 40.458 40.800 0.010 0.000 0.955 550 D HN 0.304 nan 8.370 nan 0.000 0.465 551 F N 1.885 121.724 119.950 -0.185 0.000 2.102 551 F HA -0.240 4.287 4.527 0.000 0.000 0.298 551 F C 2.478 178.126 175.800 -0.253 0.000 1.105 551 F CA 2.260 60.170 58.000 -0.150 0.000 1.239 551 F CB -0.768 38.215 39.000 -0.028 0.000 0.991 551 F HN -0.012 nan 8.300 nan 0.000 0.474 552 T N -2.012 112.199 114.554 -0.572 0.000 2.803 552 T HA -0.158 4.192 4.350 0.000 0.000 0.269 552 T C 1.978 176.401 174.700 -0.462 0.000 1.052 552 T CA 1.588 63.318 62.100 -0.618 0.000 1.136 552 T CB -1.287 67.215 68.868 -0.610 0.000 0.864 552 T HN 0.172 nan 8.240 nan 0.000 0.467 553 V N 1.540 121.246 119.914 -0.347 0.000 2.346 553 V HA -0.012 4.108 4.120 0.000 0.000 0.244 553 V C 2.969 178.917 176.094 -0.244 0.000 1.037 553 V CA 1.842 63.997 62.300 -0.242 0.000 1.029 553 V CB -0.718 31.006 31.823 -0.166 0.000 0.663 553 V HN 0.461 nan 8.190 nan 0.000 0.454 554 R N 0.724 121.067 120.500 -0.262 0.000 2.091 554 R HA -0.141 4.200 4.340 0.000 0.000 0.238 554 R C 1.990 178.125 176.300 -0.274 0.000 1.136 554 R CA 1.790 57.760 56.100 -0.217 0.000 0.959 554 R CB -0.427 29.783 30.300 -0.151 0.000 0.856 554 R HN 0.468 nan 8.270 nan 0.000 0.437 555 A N -0.263 122.262 122.820 -0.491 0.000 2.235 555 A HA 0.177 4.497 4.320 0.000 0.000 0.208 555 A C 1.312 178.719 177.584 -0.294 0.000 1.172 555 A CA 0.777 52.537 52.037 -0.462 0.000 0.786 555 A CB -0.393 18.084 19.000 -0.871 0.000 0.804 555 A HN 0.656 nan 8.150 nan 0.000 0.479 556 G N -0.696 107.953 108.800 -0.252 0.000 2.153 556 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 556 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 556 G C 0.743 175.559 174.900 -0.140 0.000 0.994 556 G CA 0.556 45.559 45.100 -0.160 0.000 0.698 556 G HN 0.492 nan 8.290 nan 0.000 0.521 557 I N -1.038 119.409 120.570 -0.206 0.000 2.439 557 I HA 0.216 4.386 4.170 0.000 0.000 0.251 557 I C 1.215 177.272 176.117 -0.099 0.000 1.139 557 I CA 1.054 62.261 61.300 -0.154 0.000 1.438 557 I CB 0.056 37.902 38.000 -0.257 0.000 1.085 557 I HN 0.362 nan 8.210 nan 0.000 0.427 558 I N -0.796 119.688 120.570 -0.143 0.000 2.827 558 I HA 0.326 4.496 4.170 0.000 0.000 0.298 558 I C -0.729 175.337 176.117 -0.085 0.000 1.235 558 I CA -0.608 60.646 61.300 -0.078 0.000 1.021 558 I CB 1.537 39.466 38.000 -0.119 0.000 1.259 558 I HN -0.177 nan 8.210 nan 0.000 0.427 559 R N 6.592 127.064 120.500 -0.046 0.000 2.441 559 R HA 0.468 4.809 4.340 0.000 0.000 0.284 559 R C -2.425 173.841 176.300 -0.056 0.000 1.070 559 R CA -1.568 54.502 56.100 -0.050 0.000 1.047 559 R CB 0.425 30.708 30.300 -0.028 0.000 1.016 559 R HN 0.424 nan 8.270 nan 0.000 0.477 560 P HA 0.104 nan 4.420 nan 0.000 0.274 560 P C -0.461 176.808 177.300 -0.052 0.000 1.246 560 P CA -0.369 62.693 63.100 -0.064 0.000 0.795 560 P CB 0.786 32.446 31.700 -0.066 0.000 1.006 561 V N 3.044 122.924 119.914 -0.056 0.000 2.318 561 V HA 0.109 4.229 4.120 0.000 0.000 0.271 561 V C 1.478 177.535 176.094 -0.061 0.000 1.030 561 V CA -0.016 62.249 62.300 -0.057 0.000 0.844 561 V CB 0.374 32.157 31.823 -0.066 0.000 1.015 561 V HN 0.440 nan 8.190 nan 0.000 0.460 562 L N 2.344 123.535 121.223 -0.054 0.000 2.513 562 L HA 0.394 4.734 4.340 0.000 0.000 0.222 562 L C 0.489 177.326 176.870 -0.056 0.000 1.096 562 L CA 0.526 55.334 54.840 -0.052 0.000 0.857 562 L CB 0.311 42.345 42.059 -0.042 0.000 1.026 562 L HN 0.598 nan 8.230 nan 0.000 0.469 563 D N -0.525 119.837 120.400 -0.064 0.000 2.752 563 D HA 0.115 4.755 4.640 0.000 0.000 0.242 563 D C -1.871 174.362 176.300 -0.112 0.000 1.295 563 D CA -1.467 52.486 54.000 -0.078 0.000 0.846 563 D CB 1.091 41.855 40.800 -0.060 0.000 1.454 563 D HN -0.243 nan 8.370 nan 0.000 0.535 564 P HA -0.293 nan 4.420 nan 0.000 0.219 564 P C 1.288 178.382 177.300 -0.343 0.000 1.158 564 P CA 1.825 64.824 63.100 -0.168 0.000 0.895 564 P CB 0.179 31.812 31.700 -0.112 0.000 0.792 565 A N -0.714 121.746 122.820 -0.598 0.000 2.076 565 A HA -0.169 4.151 4.320 0.000 0.000 0.220 565 A C 2.309 179.672 177.584 -0.368 0.000 1.160 565 A CA 1.736 53.166 52.037 -1.011 0.000 0.653 565 A CB -0.860 17.705 19.000 -0.726 0.000 0.801 565 A HN 0.190 nan 8.150 nan 0.000 0.455 566 R N -1.455 118.937 120.500 -0.180 0.000 2.287 566 R HA 0.055 4.395 4.340 0.000 0.000 0.197 566 R C 0.444 176.748 176.300 0.006 0.000 0.900 566 R CA 0.834 56.904 56.100 -0.050 0.000 1.052 566 R CB 0.384 30.660 30.300 -0.041 0.000 1.117 566 R HN 0.600 nan 8.270 nan 0.000 0.568 567 D N -0.186 120.206 120.400 -0.013 0.000 2.513 567 D HA -0.037 4.603 4.640 0.000 0.000 0.222 567 D C 1.273 177.579 176.300 0.010 0.000 1.210 567 D CA -0.193 53.815 54.000 0.014 0.000 0.825 567 D CB 0.197 40.992 40.800 -0.008 0.000 1.037 567 D HN 0.033 nan 8.370 nan 0.000 0.506 568 L N -0.163 121.059 121.223 -0.001 0.000 2.027 568 L HA 0.189 4.529 4.340 0.000 0.000 0.206 568 L C -0.010 176.780 176.870 -0.134 0.000 1.074 568 L CA 1.305 56.076 54.840 -0.116 0.000 0.745 568 L CB -0.398 41.529 42.059 -0.221 0.000 0.898 568 L HN 0.001 nan 8.230 nan 0.000 0.433 569 W N 1.373 122.709 121.300 0.059 0.000 2.316 569 W HA 0.312 4.972 4.660 0.000 0.000 0.311 569 W C 0.648 177.188 176.519 0.036 0.000 1.217 569 W CA -0.850 56.532 57.345 0.061 0.000 1.199 569 W CB 0.219 29.725 29.460 0.076 0.000 1.202 569 W HN -0.021 nan 8.180 nan 0.000 0.528 570 D N 0.000 120.550 120.400 0.250 0.000 6.856 570 D HA 0.000 4.640 4.640 0.000 0.000 0.175 570 D CA 0.000 54.089 54.000 0.148 0.000 0.868 570 D CB 0.000 40.857 40.800 0.095 0.000 0.688 570 D HN 0.000 nan 8.370 nan 0.000 0.683