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 2zwz_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA V 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.161 176.300 -0.232 0.000 0.893 7 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 7 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 8 Y N 1.385 121.678 120.300 -0.012 0.000 2.299 8 Y HA 0.382 4.933 4.550 0.003 0.000 0.326 8 Y C 0.972 176.846 175.900 -0.042 0.000 1.164 8 Y CA 0.109 58.196 58.100 -0.022 0.000 1.234 8 Y CB 1.067 39.537 38.460 0.016 0.000 1.219 8 Y HN 0.075 nan 8.280 nan 0.000 0.497 9 K N 4.027 124.470 120.400 0.071 0.000 2.123 9 K HA 0.333 4.655 4.320 0.003 0.000 0.248 9 K C -2.529 173.996 176.600 -0.125 0.000 0.969 9 K CA -2.027 54.242 56.287 -0.029 0.000 0.882 9 K CB 1.110 33.577 32.500 -0.056 0.000 1.080 9 K HN 0.309 nan 8.250 nan 0.000 0.441 10 P HA 0.035 nan 4.420 nan 0.000 0.230 10 P C -1.635 175.282 177.300 -0.637 0.000 1.791 10 P CA 0.046 62.818 63.100 -0.547 0.000 1.020 10 P CB -0.689 30.529 31.700 -0.805 0.000 1.977 11 D N -1.723 118.367 120.400 -0.516 0.000 2.717 11 D HA 0.152 4.793 4.640 0.003 0.000 0.223 11 D C 0.312 176.387 176.300 -0.376 0.000 1.240 11 D CA -0.883 52.789 54.000 -0.548 0.000 0.801 11 D CB 0.077 40.702 40.800 -0.291 0.000 1.556 11 D HN -0.067 nan 8.370 nan 0.000 0.462 12 W N 0.646 121.895 121.300 -0.084 0.000 2.350 12 W HA -0.065 4.596 4.660 0.002 0.000 0.289 12 W C 2.042 178.536 176.519 -0.041 0.000 1.215 12 W CA 0.787 58.100 57.345 -0.053 0.000 1.236 12 W CB -0.089 29.360 29.460 -0.019 0.000 1.130 12 W HN 0.621 nan 8.180 nan 0.000 0.541 13 E N 0.270 120.565 120.200 0.158 0.000 2.106 13 E HA -0.225 4.126 4.350 0.003 0.000 0.192 13 E C 2.342 178.973 176.600 0.052 0.000 0.984 13 E CA 1.525 57.979 56.400 0.090 0.000 0.806 13 E CB -0.208 29.525 29.700 0.055 0.000 0.750 13 E HN 0.138 nan 8.360 nan 0.000 0.458 14 S N -0.138 115.575 115.700 0.021 0.000 2.377 14 S HA -0.026 4.446 4.470 0.003 0.000 0.223 14 S C 1.976 176.631 174.600 0.091 0.000 1.030 14 S CA 0.404 58.624 58.200 0.034 0.000 0.970 14 S CB -0.158 63.044 63.200 0.004 0.000 0.830 14 S HN 0.283 nan 8.310 nan 0.000 0.473 15 L N 1.335 122.567 121.223 0.015 0.000 2.265 15 L HA 0.013 4.355 4.340 0.003 0.000 0.215 15 L C 2.682 179.450 176.870 -0.169 0.000 1.117 15 L CA 1.141 55.902 54.840 -0.132 0.000 0.782 15 L CB -0.425 41.470 42.059 -0.273 0.000 0.914 15 L HN 0.305 nan 8.230 nan 0.000 0.441 16 R N 0.997 121.512 120.500 0.024 0.000 2.193 16 R HA -0.179 4.163 4.340 0.003 0.000 0.229 16 R C 1.800 178.140 176.300 0.067 0.000 1.110 16 R CA 1.300 57.455 56.100 0.092 0.000 0.988 16 R CB -0.306 30.039 30.300 0.074 0.000 0.871 16 R HN 0.406 nan 8.270 nan 0.000 0.458 17 E N -0.542 119.712 120.200 0.089 0.000 2.268 17 E HA -0.154 4.197 4.350 0.003 0.000 0.195 17 E C -0.003 176.669 176.600 0.119 0.000 0.995 17 E CA 0.456 56.917 56.400 0.101 0.000 0.836 17 E CB -0.200 29.573 29.700 0.122 0.000 0.763 17 E HN 0.422 nan 8.360 nan 0.000 0.491 18 H N 1.436 120.485 119.070 -0.035 0.000 2.668 18 H HA 0.092 4.650 4.556 0.003 0.000 0.303 18 H C -0.317 174.899 175.328 -0.186 0.000 1.074 18 H CA 0.311 56.195 56.048 -0.274 0.000 1.406 18 H CB 0.545 29.678 29.762 -1.048 0.000 1.442 18 H HN -0.012 nan 8.280 nan 0.000 0.482 19 T N 1.045 115.295 114.554 -0.507 0.000 2.927 19 T HA 0.209 4.561 4.350 0.003 0.000 0.286 19 T C 0.236 174.688 174.700 -0.412 0.000 1.040 19 T CA -0.953 60.963 62.100 -0.307 0.000 1.010 19 T CB 1.531 70.291 68.868 -0.179 0.000 1.177 19 T HN 0.370 nan 8.240 nan 0.000 0.546 20 V N 3.788 123.600 119.914 -0.170 0.000 2.644 20 V HA 0.212 4.334 4.120 0.003 0.000 0.305 20 V C -1.887 174.074 176.094 -0.221 0.000 1.053 20 V CA -1.208 61.008 62.300 -0.140 0.000 1.186 20 V CB -0.086 31.743 31.823 0.010 0.000 0.895 20 V HN 0.825 nan 8.190 nan 0.000 0.490 21 P HA 0.101 nan 4.420 nan 0.000 0.272 21 P C 0.301 177.460 177.300 -0.235 0.000 1.223 21 P CA -0.272 62.679 63.100 -0.248 0.000 0.784 21 P CB 0.748 32.333 31.700 -0.191 0.000 0.923 22 K N 2.394 122.749 120.400 -0.075 0.000 2.063 22 K HA -0.138 4.184 4.320 0.003 0.000 0.208 22 K C 1.961 178.580 176.600 0.033 0.000 1.048 22 K CA 1.757 58.043 56.287 -0.002 0.000 0.928 22 K CB -0.394 32.142 32.500 0.060 0.000 0.713 22 K HN 0.646 nan 8.250 nan 0.000 0.442 23 W N 0.171 121.521 121.300 0.082 0.000 2.342 23 W HA -0.235 4.426 4.660 0.002 0.000 0.297 23 W C 1.526 178.101 176.519 0.094 0.000 1.213 23 W CA 0.408 57.804 57.345 0.086 0.000 1.251 23 W CB -0.999 28.516 29.460 0.091 0.000 1.136 23 W HN 0.055 nan 8.180 nan 0.000 0.526 24 F N 2.854 122.055 119.950 -1.248 0.000 2.163 24 F HA -0.140 4.388 4.527 0.003 0.000 0.297 24 F C 2.279 177.755 175.800 -0.540 0.000 1.094 24 F CA 2.410 59.593 58.000 -1.362 0.000 1.290 24 F CB -0.751 37.248 39.000 -1.669 0.000 1.017 24 F HN -0.185 nan 8.300 nan 0.000 0.483 25 D N 0.198 120.477 120.400 -0.202 0.000 2.144 25 D HA -0.178 4.463 4.640 0.003 0.000 0.199 25 D C 1.856 178.092 176.300 -0.107 0.000 0.984 25 D CA 1.476 55.400 54.000 -0.127 0.000 0.834 25 D CB -0.101 40.687 40.800 -0.020 0.000 0.955 25 D HN 0.314 nan 8.370 nan 0.000 0.465 26 K N -0.452 119.932 120.400 -0.027 0.000 2.361 26 K HA 0.223 4.544 4.320 0.003 0.000 0.196 26 K C 1.983 178.664 176.600 0.134 0.000 1.039 26 K CA 0.515 56.843 56.287 0.069 0.000 1.001 26 K CB 0.277 32.849 32.500 0.121 0.000 0.795 26 K HN 0.069 nan 8.250 nan 0.000 0.495 27 A N 1.894 124.775 122.820 0.101 0.000 1.933 27 A HA -0.211 4.111 4.320 0.003 0.000 0.218 27 A C 0.947 178.704 177.584 0.288 0.000 1.175 27 A CA 1.569 53.755 52.037 0.247 0.000 0.628 27 A CB -0.055 19.142 19.000 0.329 0.000 0.814 27 A HN 0.175 nan 8.150 nan 0.000 0.444 28 K N -3.494 116.942 120.400 0.060 0.000 4.104 28 K HA -0.255 4.067 4.320 0.003 0.000 0.367 28 K C 0.126 176.809 176.600 0.139 0.000 0.615 28 K CA 2.171 58.477 56.287 0.030 0.000 1.598 28 K CB -1.882 30.638 32.500 0.034 0.000 1.261 28 K HN 0.736 nan 8.250 nan 0.000 0.503 29 F N -0.080 119.901 119.950 0.051 0.000 2.557 29 F HA 0.547 5.076 4.527 0.003 0.000 0.316 29 F C 0.097 175.754 175.800 -0.238 0.000 1.141 29 F CA -0.204 57.759 58.000 -0.060 0.000 0.922 29 F CB 2.155 41.161 39.000 0.011 0.000 1.194 29 F HN 0.062 nan 8.300 nan 0.000 0.443 30 G N 5.762 114.070 108.800 -0.820 0.000 2.605 30 G HA2 0.624 4.585 3.960 0.003 0.000 0.296 30 G HA3 0.624 4.585 3.960 0.003 0.000 0.296 30 G C -1.960 172.277 174.900 -1.105 0.000 1.304 30 G CA -0.803 43.365 45.100 -1.554 0.000 0.941 30 G HN 0.470 nan 8.290 nan 0.000 0.475 31 I N 1.032 121.041 120.570 -0.935 0.000 2.378 31 I HA 0.380 4.552 4.170 0.003 0.000 0.291 31 I C -0.927 174.945 176.117 -0.409 0.000 0.992 31 I CA -0.838 60.049 61.300 -0.688 0.000 1.154 31 I CB 1.399 38.806 38.000 -0.990 0.000 1.315 31 I HN 0.204 nan 8.210 nan 0.000 0.448 32 F N 6.967 126.694 119.950 -0.371 0.000 2.385 32 F HA 0.534 5.063 4.527 0.003 0.000 0.336 32 F C 0.217 175.912 175.800 -0.175 0.000 1.100 32 F CA -1.298 56.566 58.000 -0.227 0.000 1.116 32 F CB 1.070 40.001 39.000 -0.115 0.000 1.166 32 F HN 0.193 nan 8.300 nan 0.000 0.511 33 I N 4.932 125.569 120.570 0.113 0.000 2.503 33 I HA 0.122 4.293 4.170 0.003 0.000 0.282 33 I C -1.264 174.837 176.117 -0.027 0.000 1.059 33 I CA -0.622 60.688 61.300 0.017 0.000 1.081 33 I CB 1.337 39.379 38.000 0.069 0.000 1.210 33 I HN 0.392 nan 8.210 nan 0.000 0.450 34 H N 5.056 124.026 119.070 -0.167 0.000 2.741 34 H HA 0.302 4.860 4.556 0.003 0.000 0.282 34 H C -1.311 174.158 175.328 0.236 0.000 1.122 34 H CA -0.070 55.903 56.048 -0.124 0.000 1.293 34 H CB 0.496 30.076 29.762 -0.304 0.000 1.415 34 H HN 0.502 nan 8.280 nan 0.000 0.472 35 W N 3.534 124.868 121.300 0.057 0.000 2.957 35 W HA 0.596 5.260 4.660 0.006 0.000 0.336 35 W C -0.514 175.789 176.519 -0.360 0.000 1.087 35 W CA -0.672 56.649 57.345 -0.040 0.000 1.235 35 W CB 1.554 31.096 29.460 0.136 0.000 1.399 35 W HN 0.683 nan 8.180 nan 0.000 0.480 36 G N 3.668 111.783 108.800 -1.143 0.000 2.427 36 G HA2 0.176 4.137 3.960 0.003 0.000 0.306 36 G HA3 0.176 4.137 3.960 0.003 0.000 0.306 36 G C 0.317 173.938 174.900 -2.130 0.000 1.280 36 G CA -0.182 43.941 45.100 -1.627 0.000 0.837 36 G HN 1.000 nan 8.290 nan 0.000 0.482 37 I N -1.004 118.555 120.570 -1.684 0.000 2.700 37 I HA -0.062 4.110 4.170 0.003 0.000 0.261 37 I C 2.089 177.672 176.117 -0.890 0.000 1.219 37 I CA 1.605 62.133 61.300 -1.286 0.000 1.463 37 I CB -0.445 36.959 38.000 -0.993 0.000 1.092 37 I HN 0.532 nan 8.210 nan 0.000 0.452 38 Y N 0.656 120.704 120.300 -0.421 0.000 2.509 38 Y HA 0.163 4.715 4.550 0.003 0.000 0.293 38 Y C 2.394 178.114 175.900 -0.301 0.000 1.133 38 Y CA 0.465 58.402 58.100 -0.272 0.000 1.283 38 Y CB -1.436 37.047 38.460 0.038 0.000 1.001 38 Y HN 0.059 nan 8.280 nan 0.000 0.555 39 S N 0.417 115.889 115.700 -0.380 0.000 2.419 39 S HA -0.143 4.328 4.470 0.003 0.000 0.233 39 S C 2.090 176.686 174.600 -0.006 0.000 1.016 39 S CA 1.204 59.392 58.200 -0.020 0.000 0.974 39 S CB -0.618 62.585 63.200 0.004 0.000 0.786 39 S HN 0.376 nan 8.310 nan 0.000 0.492 40 V N 3.239 122.994 119.914 -0.266 0.000 2.223 40 V HA -0.128 3.994 4.120 0.003 0.000 0.244 40 V C -0.185 175.773 176.094 -0.227 0.000 1.045 40 V CA 1.846 64.026 62.300 -0.199 0.000 1.000 40 V CB -1.764 29.884 31.823 -0.292 0.000 0.635 40 V HN 0.384 nan 8.190 nan 0.000 0.445 41 P HA -0.079 nan 4.420 nan 0.000 0.218 41 P C 1.167 178.489 177.300 0.037 0.000 1.149 41 P CA 1.660 64.558 63.100 -0.336 0.000 0.817 41 P CB -0.350 30.753 31.700 -0.995 0.000 0.785 42 G N 0.321 109.111 108.800 -0.018 0.000 2.357 42 G HA2 -0.204 3.758 3.960 0.003 0.000 0.282 42 G HA3 -0.204 3.758 3.960 0.003 0.000 0.282 42 G C -0.719 174.183 174.900 0.004 0.000 0.910 42 G CA 0.292 45.427 45.100 0.059 0.000 1.267 42 G HN 0.470 nan 8.290 nan 0.000 0.476 43 W N 0.325 121.583 121.300 -0.071 0.000 3.274 43 W HA 0.672 5.333 4.660 0.002 0.000 0.327 43 W C -0.408 176.081 176.519 -0.049 0.000 1.172 43 W CA -0.041 57.218 57.345 -0.145 0.000 1.217 43 W CB 1.543 30.828 29.460 -0.292 0.000 1.376 43 W HN 0.910 nan 8.180 nan 0.000 0.507 44 A N 1.871 124.210 122.820 -0.801 0.000 2.601 44 A HA 0.652 4.974 4.320 0.003 0.000 0.291 44 A C -0.665 176.191 177.584 -1.213 0.000 1.075 44 A CA -0.584 51.017 52.037 -0.727 0.000 0.671 44 A CB 1.061 19.872 19.000 -0.315 0.000 1.277 44 A HN 0.697 nan 8.150 nan 0.000 0.417 45 T N 0.777 114.827 114.554 -0.840 0.000 2.729 45 T HA 0.552 4.903 4.350 0.003 0.000 0.296 45 T C -2.312 172.075 174.700 -0.522 0.000 0.928 45 T CA -1.541 60.171 62.100 -0.646 0.000 1.045 45 T CB 0.765 69.416 68.868 -0.361 0.000 0.902 45 T HN 0.371 nan 8.240 nan 0.000 0.500 46 P HA 0.135 nan 4.420 nan 0.000 0.226 46 P C 0.878 177.989 177.300 -0.315 0.000 1.783 46 P CA -0.313 62.491 63.100 -0.494 0.000 0.980 46 P CB -0.354 30.849 31.700 -0.829 0.000 1.967 47 T N -0.654 113.717 114.554 -0.304 0.000 2.737 47 T HA 0.038 4.390 4.350 0.003 0.000 0.269 47 T C 1.170 175.791 174.700 -0.132 0.000 1.040 47 T CA 1.709 63.680 62.100 -0.214 0.000 1.142 47 T CB -0.272 68.433 68.868 -0.273 0.000 0.861 47 T HN 0.545 nan 8.240 nan 0.000 0.456 48 G N -0.222 108.494 108.800 -0.141 0.000 2.333 48 G HA2 0.359 4.320 3.960 0.003 0.000 0.288 48 G HA3 0.359 4.320 3.960 0.003 0.000 0.288 48 G C -2.144 172.725 174.900 -0.052 0.000 1.286 48 G CA -1.029 44.041 45.100 -0.049 0.000 0.865 48 G HN 0.210 nan 8.290 nan 0.000 0.506 49 E N -0.328 119.880 120.200 0.013 0.000 2.249 49 E HA 0.472 4.824 4.350 0.003 0.000 0.280 49 E C -0.199 176.443 176.600 0.070 0.000 1.016 49 E CA -0.778 55.590 56.400 -0.053 0.000 0.830 49 E CB 2.373 32.179 29.700 0.177 0.000 1.081 49 E HN 0.458 nan 8.360 nan 0.000 0.395 50 L N 2.483 123.661 121.223 -0.076 0.000 2.601 50 L HA 0.101 4.442 4.340 0.003 0.000 0.277 50 L C 1.128 178.038 176.870 0.066 0.000 1.219 50 L CA 1.977 56.713 54.840 -0.174 0.000 0.915 50 L CB -0.161 41.839 42.059 -0.099 0.000 1.160 50 L HN 0.842 nan 8.230 nan 0.000 0.494 51 G N 2.993 111.743 108.800 -0.083 0.000 2.232 51 G HA2 -0.225 3.736 3.960 0.003 0.000 0.226 51 G HA3 -0.225 3.736 3.960 0.003 0.000 0.226 51 G C 1.042 175.905 174.900 -0.063 0.000 0.996 51 G CA 0.256 45.366 45.100 0.017 0.000 0.626 51 G HN 0.541 nan 8.290 nan 0.000 0.509 52 K N -0.169 120.205 120.400 -0.044 0.000 2.399 52 K HA 0.401 4.723 4.320 0.003 0.000 0.196 52 K C 0.953 177.540 176.600 -0.022 0.000 1.117 52 K CA 0.391 56.626 56.287 -0.086 0.000 0.965 52 K CB 0.852 33.295 32.500 -0.094 0.000 0.983 52 K HN 0.338 nan 8.250 nan 0.000 0.531 53 V N 5.927 125.862 119.914 0.035 0.000 2.488 53 V HA 0.127 4.249 4.120 0.003 0.000 0.277 53 V C -2.149 173.976 176.094 0.051 0.000 1.046 53 V CA -1.586 60.769 62.300 0.092 0.000 0.986 53 V CB 0.795 32.803 31.823 0.309 0.000 0.989 53 V HN 0.105 nan 8.190 nan 0.000 0.475 54 P HA 0.081 nan 4.420 nan 0.000 0.264 54 P C 0.578 177.921 177.300 0.073 0.000 1.193 54 P CA -0.201 62.921 63.100 0.038 0.000 0.763 54 P CB 0.608 32.333 31.700 0.042 0.000 0.810 55 M N 1.432 121.057 119.600 0.040 0.000 2.632 55 M HA -0.063 4.418 4.480 0.003 0.000 0.256 55 M C 0.834 177.278 176.300 0.240 0.000 1.080 55 M CA 1.133 56.473 55.300 0.066 0.000 1.084 55 M CB -1.072 31.534 32.600 0.009 0.000 1.439 55 M HN 0.362 nan 8.290 nan 0.000 0.509 56 D N -0.253 120.297 120.400 0.249 0.000 2.347 56 D HA 0.072 4.714 4.640 0.003 0.000 0.213 56 D C 1.576 178.082 176.300 0.344 0.000 0.985 56 D CA 0.807 55.032 54.000 0.374 0.000 0.879 56 D CB 0.437 41.379 40.800 0.237 0.000 0.919 56 D HN 0.367 nan 8.370 nan 0.000 0.526 57 A N 0.264 123.235 122.820 0.252 0.000 2.074 57 A HA 0.025 4.346 4.320 0.003 0.000 0.200 57 A C 1.805 179.523 177.584 0.222 0.000 1.335 57 A CA -0.387 51.791 52.037 0.235 0.000 0.922 57 A CB -0.750 18.307 19.000 0.096 0.000 0.972 57 A HN 0.254 nan 8.150 nan 0.000 0.475 58 W N 1.023 122.242 121.300 -0.136 0.000 2.269 58 W HA -0.347 4.315 4.660 0.002 0.000 0.336 58 W C 1.285 177.482 176.519 -0.537 0.000 1.333 58 W CA 2.516 59.603 57.345 -0.431 0.000 1.299 58 W CB -0.773 28.264 29.460 -0.706 0.000 1.126 58 W HN 0.381 nan 8.180 nan 0.000 0.474 59 F N -0.984 118.928 119.950 -0.064 0.000 2.502 59 F HA -0.094 4.435 4.527 0.003 0.000 0.298 59 F C 2.003 177.522 175.800 -0.468 0.000 1.111 59 F CA 0.972 58.764 58.000 -0.346 0.000 1.445 59 F CB -1.071 37.694 39.000 -0.393 0.000 1.081 59 F HN -0.231 nan 8.300 nan 0.000 0.558 60 F N -0.843 119.061 119.950 -0.076 0.000 2.569 60 F HA 0.058 4.587 4.527 0.003 0.000 0.295 60 F C 1.250 176.986 175.800 -0.107 0.000 1.115 60 F CA 0.564 58.520 58.000 -0.073 0.000 1.450 60 F CB 0.009 38.974 39.000 -0.058 0.000 1.107 60 F HN -0.137 nan 8.300 nan 0.000 0.563 61 Q N 0.496 120.258 119.800 -0.063 0.000 2.506 61 Q HA 0.126 4.468 4.340 0.003 0.000 0.380 61 Q C -0.900 174.832 176.000 -0.447 0.000 0.867 61 Q CA -0.243 55.458 55.803 -0.171 0.000 1.093 61 Q CB 0.169 28.827 28.738 -0.133 0.000 1.388 61 Q HN 0.083 nan 8.270 nan 0.000 0.400 62 N N 3.399 121.789 118.700 -0.517 0.000 2.452 62 N HA 0.027 4.769 4.740 0.003 0.000 0.266 62 N C -1.459 173.640 175.510 -0.685 0.000 1.209 62 N CA -0.955 51.578 53.050 -0.862 0.000 0.929 62 N CB 1.143 39.287 38.487 -0.572 0.000 1.063 62 N HN 0.126 nan 8.380 nan 0.000 0.472 63 P HA -0.039 nan 4.420 nan 0.000 0.236 63 P C -0.313 176.899 177.300 -0.147 0.000 1.177 63 P CA 0.585 63.369 63.100 -0.526 0.000 0.773 63 P CB 0.175 31.535 31.700 -0.567 0.000 0.878 64 Y N 1.025 121.127 120.300 -0.331 0.000 2.585 64 Y HA 0.325 4.876 4.550 0.002 0.000 0.354 64 Y C 1.955 177.876 175.900 0.035 0.000 1.024 64 Y CA -1.515 56.562 58.100 -0.039 0.000 1.321 64 Y CB -0.284 38.257 38.460 0.134 0.000 1.151 64 Y HN -0.023 nan 8.280 nan 0.000 0.525 65 A N 3.139 126.035 122.820 0.127 0.000 2.070 65 A HA -0.156 4.165 4.320 0.003 0.000 0.220 65 A C 1.998 179.678 177.584 0.160 0.000 1.159 65 A CA 1.382 53.502 52.037 0.138 0.000 0.656 65 A CB -0.283 18.744 19.000 0.044 0.000 0.800 65 A HN 0.713 nan 8.150 nan 0.000 0.453 66 E N -1.283 118.883 120.200 -0.058 0.000 2.418 66 E HA -0.191 4.161 4.350 0.003 0.000 0.197 66 E C 0.688 177.255 176.600 -0.054 0.000 1.026 66 E CA 0.506 56.524 56.400 -0.638 0.000 0.862 66 E CB -0.452 28.456 29.700 -1.321 0.000 0.799 66 E HN 0.780 nan 8.360 nan 0.000 0.518 67 W N 0.658 122.070 121.300 0.188 0.000 3.400 67 W HA 0.207 4.870 4.660 0.005 0.000 0.347 67 W C 1.462 178.154 176.519 0.288 0.000 1.218 67 W CA -0.824 56.780 57.345 0.432 0.000 1.837 67 W CB -0.720 28.992 29.460 0.420 0.000 1.067 67 W HN 0.118 nan 8.180 nan 0.000 0.701 68 Y N 1.464 121.950 120.300 0.310 0.000 2.069 68 Y HA -0.402 4.149 4.550 0.002 0.000 0.278 68 Y C 2.518 178.474 175.900 0.094 0.000 1.175 68 Y CA 2.670 60.926 58.100 0.260 0.000 1.134 68 Y CB -0.253 38.418 38.460 0.352 0.000 0.965 68 Y HN 0.099 nan 8.280 nan 0.000 0.498 69 E N -0.254 119.998 120.200 0.087 0.000 2.085 69 E HA -0.317 4.035 4.350 0.003 0.000 0.194 69 E C 2.009 178.369 176.600 -0.399 0.000 0.994 69 E CA 1.558 57.713 56.400 -0.408 0.000 0.801 69 E CB -0.356 28.774 29.700 -0.950 0.000 0.743 69 E HN 0.567 nan 8.360 nan 0.000 0.453 70 N N -0.358 117.995 118.700 -0.578 0.000 2.142 70 N HA -0.114 4.627 4.740 0.003 0.000 0.186 70 N C 1.730 177.080 175.510 -0.266 0.000 1.023 70 N CA 1.819 54.462 53.050 -0.677 0.000 0.852 70 N CB -0.033 38.025 38.487 -0.715 0.000 0.998 70 N HN -0.010 nan 8.380 nan 0.000 0.424 71 S N 0.147 115.783 115.700 -0.105 0.000 2.368 71 S HA -0.098 4.374 4.470 0.003 0.000 0.225 71 S C 1.724 176.268 174.600 -0.094 0.000 1.030 71 S CA 0.713 58.866 58.200 -0.079 0.000 0.999 71 S CB -0.481 62.701 63.200 -0.030 0.000 0.844 71 S HN 0.336 nan 8.310 nan 0.000 0.459 72 L N 2.292 123.421 121.223 -0.156 0.000 2.079 72 L HA -0.064 4.277 4.340 0.003 0.000 0.210 72 L C 2.086 178.991 176.870 0.058 0.000 1.081 72 L CA 1.714 56.519 54.840 -0.058 0.000 0.752 72 L CB -0.518 41.479 42.059 -0.103 0.000 0.896 72 L HN 0.143 nan 8.230 nan 0.000 0.433 73 R N -0.763 119.691 120.500 -0.076 0.000 2.237 73 R HA 0.061 4.402 4.340 0.003 0.000 0.219 73 R C 0.400 176.629 176.300 -0.119 0.000 1.080 73 R CA 0.404 56.447 56.100 -0.095 0.000 0.995 73 R CB -0.292 29.893 30.300 -0.192 0.000 0.875 73 R HN 0.326 nan 8.270 nan 0.000 0.462 74 I N 2.878 123.377 120.570 -0.119 0.000 2.281 74 I HA 0.048 4.220 4.170 0.003 0.000 0.293 74 I C -0.075 175.962 176.117 -0.132 0.000 1.085 74 I CA -0.504 60.717 61.300 -0.132 0.000 1.257 74 I CB 0.703 38.606 38.000 -0.161 0.000 1.430 74 I HN -0.154 nan 8.210 nan 0.000 0.489 75 K N 5.163 125.369 120.400 -0.324 0.000 2.414 75 K HA 0.053 4.374 4.320 0.003 0.000 0.272 75 K C 0.441 176.786 176.600 -0.425 0.000 0.993 75 K CA 0.032 55.848 56.287 -0.784 0.000 0.964 75 K CB 0.239 32.161 32.500 -0.963 0.000 0.925 75 K HN 0.477 nan 8.250 nan 0.000 0.487 76 E N -0.514 119.487 120.200 -0.331 0.000 2.340 76 E HA -0.181 4.170 4.350 0.003 0.000 0.240 76 E C -0.978 175.705 176.600 0.138 0.000 1.154 76 E CA 0.840 57.264 56.400 0.039 0.000 0.717 76 E CB -1.164 28.494 29.700 -0.070 0.000 1.250 76 E HN 0.643 nan 8.360 nan 0.000 0.386 77 S N -2.175 113.658 115.700 0.222 0.000 2.568 77 S HA 0.637 5.108 4.470 0.003 0.000 0.302 77 S C -2.003 172.748 174.600 0.251 0.000 1.082 77 S CA -1.624 56.701 58.200 0.210 0.000 1.009 77 S CB 2.336 65.627 63.200 0.152 0.000 1.069 77 S HN -0.224 nan 8.310 nan 0.000 0.500 78 P HA -0.087 nan 4.420 nan 0.000 0.216 78 P C 1.334 178.768 177.300 0.224 0.000 1.150 78 P CA 1.497 64.763 63.100 0.276 0.000 0.843 78 P CB -0.171 31.733 31.700 0.339 0.000 0.787 79 T N -2.187 112.507 114.554 0.234 0.000 2.746 79 T HA -0.188 4.164 4.350 0.003 0.000 0.267 79 T C 1.384 176.071 174.700 -0.022 0.000 1.039 79 T CA 1.153 63.269 62.100 0.028 0.000 1.142 79 T CB -0.890 67.948 68.868 -0.050 0.000 0.866 79 T HN 0.222 nan 8.240 nan 0.000 0.444 80 W N 2.237 123.511 121.300 -0.043 0.000 2.355 80 W HA -0.086 4.575 4.660 0.001 0.000 0.309 80 W C 2.195 178.737 176.519 0.037 0.000 1.206 80 W CA 0.974 58.320 57.345 0.001 0.000 1.284 80 W CB -0.118 29.343 29.460 0.002 0.000 1.145 80 W HN 0.100 nan 8.180 nan 0.000 0.502 81 E N -0.549 119.704 120.200 0.087 0.000 2.058 81 E HA -0.307 4.045 4.350 0.003 0.000 0.194 81 E C 1.894 178.368 176.600 -0.211 0.000 0.997 81 E CA 1.896 58.257 56.400 -0.066 0.000 0.801 81 E CB -1.412 28.346 29.700 0.097 0.000 0.746 81 E HN 0.508 nan 8.360 nan 0.000 0.450 82 Y N 0.996 121.083 120.300 -0.355 0.000 2.181 82 Y HA -0.273 4.278 4.550 0.002 0.000 0.288 82 Y C 2.517 178.211 175.900 -0.343 0.000 1.146 82 Y CA 2.315 60.108 58.100 -0.511 0.000 1.164 82 Y CB -0.499 37.272 38.460 -1.149 0.000 0.982 82 Y HN 0.189 nan 8.280 nan 0.000 0.515 83 H N -0.783 118.109 119.070 -0.297 0.000 2.321 83 H HA -0.153 4.404 4.556 0.002 0.000 0.300 83 H C 2.199 177.339 175.328 -0.313 0.000 1.087 83 H CA 2.515 58.479 56.048 -0.141 0.000 1.319 83 H CB -0.501 29.284 29.762 0.039 0.000 1.379 83 H HN 0.227 nan 8.280 nan 0.000 0.501 84 V N 0.911 120.550 119.914 -0.458 0.000 2.295 84 V HA -0.256 3.866 4.120 0.003 0.000 0.246 84 V C 2.155 177.991 176.094 -0.431 0.000 1.049 84 V CA 2.345 64.346 62.300 -0.499 0.000 1.024 84 V CB -0.357 31.010 31.823 -0.760 0.000 0.648 84 V HN 0.476 nan 8.190 nan 0.000 0.447 85 K N -0.520 119.617 120.400 -0.439 0.000 2.211 85 K HA -0.087 4.234 4.320 0.003 0.000 0.203 85 K C 2.017 178.326 176.600 -0.485 0.000 1.050 85 K CA 1.699 57.757 56.287 -0.383 0.000 0.945 85 K CB -0.249 32.061 32.500 -0.317 0.000 0.732 85 K HN 0.487 nan 8.250 nan 0.000 0.451 86 T N -0.626 113.503 114.554 -0.708 0.000 3.021 86 T HA 0.028 4.380 4.350 0.003 0.000 0.245 86 T C 1.191 175.293 174.700 -0.996 0.000 1.028 86 T CA 0.767 62.317 62.100 -0.917 0.000 1.139 86 T CB -0.040 68.004 68.868 -1.373 0.000 0.884 86 T HN 0.184 nan 8.240 nan 0.000 0.457 87 Y N 0.802 120.683 120.300 -0.698 0.000 2.483 87 Y HA 0.486 5.038 4.550 0.003 0.000 0.258 87 Y C 1.340 176.926 175.900 -0.524 0.000 1.083 87 Y CA 0.119 57.753 58.100 -0.777 0.000 1.283 87 Y CB 0.899 38.526 38.460 -1.388 0.000 1.178 87 Y HN 0.373 nan 8.280 nan 0.000 0.515 88 G N 0.985 109.570 108.800 -0.358 0.000 2.617 88 G HA2 -0.218 3.743 3.960 0.003 0.000 0.686 88 G HA3 -0.218 3.743 3.960 0.003 0.000 0.686 88 G C -0.036 174.828 174.900 -0.060 0.000 1.214 88 G CA -0.186 44.814 45.100 -0.166 0.000 0.796 88 G HN 0.230 nan 8.290 nan 0.000 0.654 89 E N -0.241 119.943 120.200 -0.026 0.000 2.338 89 E HA -0.034 4.318 4.350 0.003 0.000 0.197 89 E C 1.705 178.390 176.600 0.142 0.000 1.007 89 E CA 1.451 57.887 56.400 0.061 0.000 0.849 89 E CB -0.073 29.664 29.700 0.062 0.000 0.774 89 E HN 0.524 nan 8.360 nan 0.000 0.506 90 N N -0.517 118.258 118.700 0.124 0.000 2.235 90 N HA 0.095 4.836 4.740 0.003 0.000 0.209 90 N C -0.970 174.635 175.510 0.158 0.000 1.122 90 N CA -0.236 52.884 53.050 0.116 0.000 0.845 90 N CB 0.356 38.882 38.487 0.064 0.000 1.004 90 N HN 0.062 nan 8.380 nan 0.000 0.499 91 F N 2.267 122.251 119.950 0.056 0.000 2.303 91 F HA 0.266 4.797 4.527 0.006 0.000 0.368 91 F C -0.199 175.652 175.800 0.085 0.000 1.105 91 F CA -1.248 56.764 58.000 0.020 0.000 1.153 91 F CB 0.322 39.289 39.000 -0.055 0.000 1.362 91 F HN -0.059 nan 8.300 nan 0.000 0.511 92 E N 3.936 124.146 120.200 0.017 0.000 2.436 92 E HA -0.107 4.245 4.350 0.003 0.000 0.262 92 E C 0.439 177.080 176.600 0.069 0.000 1.063 92 E CA 0.102 56.532 56.400 0.050 0.000 0.944 92 E CB 0.263 29.934 29.700 -0.047 0.000 0.950 92 E HN 0.733 nan 8.360 nan 0.000 0.444 93 Y N 1.923 122.272 120.300 0.081 0.000 2.165 93 Y HA -0.285 4.266 4.550 0.002 0.000 0.286 93 Y C 1.483 177.500 175.900 0.196 0.000 1.155 93 Y CA 2.242 60.469 58.100 0.212 0.000 1.164 93 Y CB -0.005 38.626 38.460 0.285 0.000 0.978 93 Y HN 0.586 nan 8.280 nan 0.000 0.513 94 E N 0.451 120.714 120.200 0.105 0.000 2.171 94 E HA -0.253 4.098 4.350 0.003 0.000 0.197 94 E C 2.046 178.621 176.600 -0.041 0.000 0.997 94 E CA 1.629 58.091 56.400 0.103 0.000 0.810 94 E CB -0.285 29.415 29.700 -0.001 0.000 0.738 94 E HN 0.433 nan 8.360 nan 0.000 0.467 95 K N -0.212 120.008 120.400 -0.301 0.000 2.211 95 K HA -0.130 4.191 4.320 0.003 0.000 0.204 95 K C 1.426 177.836 176.600 -0.316 0.000 1.047 95 K CA 0.927 56.904 56.287 -0.516 0.000 0.935 95 K CB -0.204 31.530 32.500 -1.276 0.000 0.728 95 K HN 0.154 nan 8.250 nan 0.000 0.452 96 F N 0.351 120.223 119.950 -0.129 0.000 2.269 96 F HA -0.198 4.331 4.527 0.003 0.000 0.301 96 F C 2.285 177.933 175.800 -0.253 0.000 1.082 96 F CA 0.486 58.392 58.000 -0.157 0.000 1.360 96 F CB -0.175 38.586 39.000 -0.398 0.000 1.041 96 F HN 0.132 nan 8.300 nan 0.000 0.512 97 A N -0.122 122.603 122.820 -0.160 0.000 2.024 97 A HA -0.214 4.108 4.320 0.003 0.000 0.220 97 A C 1.774 179.312 177.584 -0.078 0.000 1.164 97 A CA 2.036 53.893 52.037 -0.301 0.000 0.643 97 A CB -0.566 18.278 19.000 -0.261 0.000 0.806 97 A HN 0.256 nan 8.150 nan 0.000 0.451 98 D N -0.393 119.993 120.400 -0.025 0.000 2.277 98 D HA 0.022 4.664 4.640 0.003 0.000 0.208 98 D C 1.623 177.949 176.300 0.043 0.000 0.962 98 D CA 0.661 54.662 54.000 0.001 0.000 0.865 98 D CB -0.025 40.761 40.800 -0.024 0.000 0.939 98 D HN 0.490 nan 8.370 nan 0.000 0.510 99 L N -0.462 120.823 121.223 0.103 0.000 2.554 99 L HA 0.127 4.469 4.340 0.003 0.000 0.225 99 L C 0.583 177.542 176.870 0.148 0.000 1.104 99 L CA -0.192 54.739 54.840 0.153 0.000 0.866 99 L CB 0.038 42.258 42.059 0.268 0.000 1.047 99 L HN -0.117 nan 8.230 nan 0.000 0.468 100 F N 2.564 122.445 119.950 -0.114 0.000 2.566 100 F HA 0.105 4.632 4.527 0.001 0.000 0.349 100 F C 1.400 177.107 175.800 -0.156 0.000 1.245 100 F CA -0.618 57.259 58.000 -0.204 0.000 1.169 100 F CB 0.069 38.822 39.000 -0.412 0.000 1.470 100 F HN -0.055 nan 8.300 nan 0.000 0.634 101 T N 1.668 116.091 114.554 -0.218 0.000 3.037 101 T HA 0.313 4.665 4.350 0.003 0.000 0.251 101 T C 1.423 175.947 174.700 -0.292 0.000 1.079 101 T CA 0.347 62.301 62.100 -0.243 0.000 1.067 101 T CB -0.226 68.602 68.868 -0.067 0.000 0.948 101 T HN 1.093 nan 8.240 nan 0.000 0.496 102 A N 1.481 124.133 122.820 -0.281 0.000 2.799 102 A HA -0.285 4.036 4.320 0.003 0.000 0.287 102 A C 1.248 178.876 177.584 0.074 0.000 1.484 102 A CA 1.356 53.349 52.037 -0.073 0.000 0.813 102 A CB -2.576 16.234 19.000 -0.317 0.000 1.009 102 A HN 0.679 nan 8.150 nan 0.000 0.545 103 E N -0.475 119.756 120.200 0.051 0.000 2.171 103 E HA -0.195 4.157 4.350 0.003 0.000 0.197 103 E C 1.411 178.066 176.600 0.093 0.000 0.997 103 E CA 1.545 57.982 56.400 0.062 0.000 0.810 103 E CB -0.102 29.626 29.700 0.046 0.000 0.738 103 E HN 0.811 nan 8.360 nan 0.000 0.467 104 K N -0.413 120.067 120.400 0.132 0.000 2.437 104 K HA 0.024 4.345 4.320 0.003 0.000 0.205 104 K C -0.403 176.298 176.600 0.168 0.000 1.026 104 K CA -0.437 55.923 56.287 0.122 0.000 1.153 104 K CB 0.216 32.782 32.500 0.111 0.000 0.863 104 K HN 0.056 nan 8.250 nan 0.000 0.502 105 W N 2.701 123.983 121.300 -0.028 0.000 2.266 105 W HA 0.046 4.708 4.660 0.003 0.000 0.317 105 W C -0.314 176.081 176.519 -0.207 0.000 1.310 105 W CA -0.090 57.173 57.345 -0.137 0.000 1.207 105 W CB 0.525 29.925 29.460 -0.099 0.000 1.199 105 W HN -0.009 nan 8.180 nan 0.000 0.544 106 D N 8.665 128.653 120.400 -0.686 0.000 2.346 106 D HA 0.176 4.818 4.640 0.003 0.000 0.255 106 D C -1.494 174.151 176.300 -1.091 0.000 1.276 106 D CA -1.833 51.738 54.000 -0.715 0.000 0.941 106 D CB 1.814 42.413 40.800 -0.335 0.000 1.199 106 D HN 0.120 nan 8.370 nan 0.000 0.537 107 P HA -0.175 nan 4.420 nan 0.000 0.218 107 P C 1.269 178.260 177.300 -0.516 0.000 1.148 107 P CA 0.845 63.230 63.100 -1.192 0.000 0.822 107 P CB 0.655 31.602 31.700 -1.255 0.000 0.784 108 Q N 0.159 119.719 119.800 -0.401 0.000 2.167 108 Q HA -0.130 4.211 4.340 0.003 0.000 0.202 108 Q C 2.203 178.095 176.000 -0.180 0.000 0.970 108 Q CA 1.252 56.922 55.803 -0.223 0.000 0.855 108 Q CB -0.547 28.083 28.738 -0.180 0.000 0.911 108 Q HN 0.428 nan 8.270 nan 0.000 0.438 109 E N -1.048 119.027 120.200 -0.208 0.000 2.077 109 E HA -0.178 4.174 4.350 0.003 0.000 0.193 109 E C 1.462 178.001 176.600 -0.101 0.000 0.989 109 E CA 0.869 57.190 56.400 -0.130 0.000 0.800 109 E CB 0.009 29.644 29.700 -0.108 0.000 0.746 109 E HN 0.311 nan 8.360 nan 0.000 0.452 110 W N 0.501 121.551 121.300 -0.417 0.000 2.355 110 W HA -0.062 4.600 4.660 0.003 0.000 0.309 110 W C 2.450 178.395 176.519 -0.957 0.000 1.206 110 W CA 1.196 58.115 57.345 -0.711 0.000 1.284 110 W CB -1.134 28.068 29.460 -0.430 0.000 1.145 110 W HN 0.163 nan 8.180 nan 0.000 0.502 111 A N -0.201 122.515 122.820 -0.172 0.000 1.940 111 A HA -0.267 4.054 4.320 0.003 0.000 0.219 111 A C 1.805 179.346 177.584 -0.071 0.000 1.176 111 A CA 2.374 54.397 52.037 -0.023 0.000 0.631 111 A CB -0.967 18.055 19.000 0.036 0.000 0.814 111 A HN 0.286 nan 8.150 nan 0.000 0.446 112 D N -0.757 119.572 120.400 -0.120 0.000 2.123 112 D HA -0.112 4.529 4.640 0.003 0.000 0.200 112 D C 1.775 178.022 176.300 -0.089 0.000 0.976 112 D CA 1.162 55.117 54.000 -0.075 0.000 0.831 112 D CB -0.218 40.538 40.800 -0.073 0.000 0.974 112 D HN 0.241 nan 8.370 nan 0.000 0.469 113 L N -0.233 120.867 121.223 -0.206 0.000 2.046 113 L HA -0.045 4.296 4.340 0.003 0.000 0.208 113 L C 2.034 178.877 176.870 -0.045 0.000 1.077 113 L CA 1.682 56.419 54.840 -0.172 0.000 0.747 113 L CB -1.029 40.851 42.059 -0.298 0.000 0.896 113 L HN 0.122 nan 8.230 nan 0.000 0.432 114 F N -0.119 119.841 119.950 0.017 0.000 2.186 114 F HA -0.190 4.338 4.527 0.002 0.000 0.299 114 F C 2.587 178.388 175.800 0.001 0.000 1.090 114 F CA 1.171 59.161 58.000 -0.017 0.000 1.307 114 F CB -0.411 38.570 39.000 -0.033 0.000 1.019 114 F HN 0.107 nan 8.300 nan 0.000 0.489 115 K N 1.364 121.872 120.400 0.179 0.000 2.025 115 K HA -0.180 4.142 4.320 0.003 0.000 0.207 115 K C 1.951 178.623 176.600 0.120 0.000 1.049 115 K CA 1.376 57.735 56.287 0.121 0.000 0.933 115 K CB -0.107 32.438 32.500 0.074 0.000 0.714 115 K HN 0.117 nan 8.250 nan 0.000 0.438 116 K N 0.001 120.458 120.400 0.094 0.000 2.103 116 K HA -0.111 4.210 4.320 0.003 0.000 0.207 116 K C 1.947 178.639 176.600 0.153 0.000 1.048 116 K CA 1.191 57.535 56.287 0.096 0.000 0.930 116 K CB -0.123 32.411 32.500 0.057 0.000 0.716 116 K HN 0.244 nan 8.250 nan 0.000 0.444 117 A N 0.219 123.159 122.820 0.200 0.000 2.216 117 A HA 0.040 4.362 4.320 0.003 0.000 0.214 117 A C 1.504 179.353 177.584 0.442 0.000 1.160 117 A CA 1.289 53.502 52.037 0.294 0.000 0.725 117 A CB -0.446 18.756 19.000 0.337 0.000 0.784 117 A HN 0.476 nan 8.150 nan 0.000 0.472 118 G N -2.543 106.479 108.800 0.370 0.000 2.175 118 G HA2 0.110 4.072 3.960 0.003 0.000 0.244 118 G HA3 0.110 4.072 3.960 0.003 0.000 0.244 118 G C 0.409 175.645 174.900 0.560 0.000 0.982 118 G CA 0.284 45.683 45.100 0.497 0.000 0.641 118 G HN 1.582 nan 8.290 nan 0.000 0.527 119 A N -0.193 122.710 122.820 0.137 0.000 2.371 119 A HA 0.705 5.026 4.320 0.003 0.000 0.257 119 A C 1.216 178.765 177.584 -0.057 0.000 1.089 119 A CA 0.515 52.322 52.037 -0.384 0.000 0.794 119 A CB 0.501 18.990 19.000 -0.852 0.000 1.029 119 A HN 0.137 nan 8.150 nan 0.000 0.488 120 K N -0.021 120.377 120.400 -0.002 0.000 2.355 120 K HA 0.176 4.497 4.320 0.003 0.000 0.198 120 K C -0.786 175.982 176.600 0.280 0.000 1.039 120 K CA 0.604 56.990 56.287 0.166 0.000 1.075 120 K CB 0.148 32.819 32.500 0.284 0.000 0.870 120 K HN 0.796 nan 8.250 nan 0.000 0.540 121 Y N -3.057 117.255 120.300 0.019 0.000 2.581 121 Y HA 0.644 5.195 4.550 0.002 0.000 0.337 121 Y C -0.942 174.942 175.900 -0.027 0.000 1.108 121 Y CA -1.522 56.620 58.100 0.070 0.000 1.033 121 Y CB 1.208 39.817 38.460 0.248 0.000 1.318 121 Y HN -0.324 nan 8.280 nan 0.000 0.459 122 V N 3.909 123.904 119.914 0.135 0.000 2.709 122 V HA 0.536 4.657 4.120 0.003 0.000 0.308 122 V C -0.642 175.461 176.094 0.015 0.000 1.062 122 V CA -0.834 61.451 62.300 -0.025 0.000 0.901 122 V CB 1.948 33.845 31.823 0.122 0.000 1.003 122 V HN 0.750 nan 8.190 nan 0.000 0.425 123 I N 6.529 127.083 120.570 -0.027 0.000 2.493 123 I HA 0.391 4.563 4.170 0.003 0.000 0.279 123 I C -2.649 173.540 176.117 0.121 0.000 1.045 123 I CA -1.574 59.724 61.300 -0.003 0.000 1.106 123 I CB 2.542 40.594 38.000 0.087 0.000 1.216 123 I HN 0.421 nan 8.210 nan 0.000 0.459 124 P HA 0.211 nan 4.420 nan 0.000 0.282 124 P C -0.372 177.003 177.300 0.125 0.000 1.259 124 P CA -0.392 62.809 63.100 0.168 0.000 0.826 124 P CB 1.098 33.012 31.700 0.357 0.000 1.064 125 T N -2.132 112.420 114.554 -0.003 0.000 2.743 125 T HA 0.145 4.496 4.350 0.003 0.000 0.290 125 T C 1.393 176.236 174.700 0.238 0.000 0.908 125 T CA -0.055 62.034 62.100 -0.020 0.000 1.092 125 T CB -0.801 67.836 68.868 -0.385 0.000 0.882 125 T HN 0.520 nan 8.240 nan 0.000 0.531 126 T N -0.073 114.692 114.554 0.351 0.000 2.978 126 T HA 0.111 4.463 4.350 0.003 0.000 0.262 126 T C 0.576 175.605 174.700 0.549 0.000 1.063 126 T CA 0.256 62.606 62.100 0.416 0.000 1.140 126 T CB -0.008 68.982 68.868 0.203 0.000 0.886 126 T HN 0.666 nan 8.240 nan 0.000 0.470 127 K N 0.542 121.200 120.400 0.431 0.000 2.651 127 K HA 0.177 4.499 4.320 0.003 0.000 0.259 127 K C -1.360 175.345 176.600 0.175 0.000 1.017 127 K CA -0.644 55.808 56.287 0.276 0.000 0.897 127 K CB 1.331 33.953 32.500 0.204 0.000 1.262 127 K HN 0.337 nan 8.250 nan 0.000 0.460 128 H N 1.822 120.948 119.070 0.094 0.000 2.584 128 H HA 0.181 4.738 4.556 0.002 0.000 0.299 128 H C 0.769 175.993 175.328 -0.174 0.000 1.548 128 H CA 0.091 56.110 56.048 -0.050 0.000 1.544 128 H CB 0.942 30.615 29.762 -0.148 0.000 1.732 128 H HN 0.671 nan 8.280 nan 0.000 0.813 129 H N 0.164 118.765 119.070 -0.781 0.000 2.457 129 H HA -0.135 4.422 4.556 0.002 0.000 0.297 129 H C 1.390 176.090 175.328 -1.047 0.000 1.092 129 H CA 1.410 56.732 56.048 -1.210 0.000 1.309 129 H CB -0.429 28.028 29.762 -2.174 0.000 1.382 129 H HN 0.577 nan 8.280 nan 0.000 0.535 130 D N -0.605 119.647 120.400 -0.247 0.000 2.378 130 D HA 0.012 4.654 4.640 0.003 0.000 0.227 130 D C 1.722 178.268 176.300 0.410 0.000 1.012 130 D CA 0.827 54.990 54.000 0.272 0.000 0.905 130 D CB -0.543 40.639 40.800 0.636 0.000 0.895 130 D HN 0.413 nan 8.370 nan 0.000 0.532 131 G N -0.214 108.742 108.800 0.261 0.000 2.184 131 G HA2 -0.317 3.645 3.960 0.003 0.000 0.264 131 G HA3 -0.317 3.645 3.960 0.003 0.000 0.264 131 G C -0.035 175.157 174.900 0.486 0.000 0.975 131 G CA 0.183 45.520 45.100 0.394 0.000 0.642 131 G HN 0.460 nan 8.290 nan 0.000 0.536 132 F N 2.090 122.188 119.950 0.247 0.000 2.438 132 F HA 0.556 5.084 4.527 0.001 0.000 0.356 132 F C 0.810 176.592 175.800 -0.031 0.000 1.099 132 F CA -0.839 57.084 58.000 -0.129 0.000 1.185 132 F CB 0.540 39.272 39.000 -0.447 0.000 1.115 132 F HN 0.174 nan 8.300 nan 0.000 0.526 133 C N 7.817 126.690 119.300 -0.712 0.000 2.307 133 C HA 0.312 4.773 4.460 0.003 0.000 0.340 133 C C 0.817 175.509 174.990 -0.497 0.000 1.275 133 C CA -0.871 57.882 59.018 -0.443 0.000 1.811 133 C CB 0.184 27.482 27.740 -0.736 0.000 2.372 133 C HN 0.759 nan 8.230 nan 0.000 0.531 134 L N 3.325 124.588 121.223 0.066 0.000 2.779 134 L HA 0.229 4.571 4.340 0.003 0.000 0.239 134 L C 0.048 177.094 176.870 0.293 0.000 1.245 134 L CA 0.533 55.443 54.840 0.116 0.000 1.064 134 L CB -1.086 41.086 42.059 0.188 0.000 1.350 134 L HN 0.904 nan 8.230 nan 0.000 0.455 135 W N -3.499 117.788 121.300 -0.022 0.000 3.074 135 W HA 0.641 5.307 4.660 0.010 0.000 0.332 135 W C 0.511 177.061 176.519 0.052 0.000 1.253 135 W CA -1.501 55.893 57.345 0.081 0.000 1.180 135 W CB 0.618 30.218 29.460 0.234 0.000 1.445 135 W HN -0.161 nan 8.180 nan 0.000 0.573 136 G N 2.101 110.963 108.800 0.104 0.000 3.090 136 G HA2 0.269 4.231 3.960 0.003 0.000 0.259 136 G HA3 0.269 4.231 3.960 0.003 0.000 0.259 136 G C 0.170 174.931 174.900 -0.232 0.000 0.797 136 G CA 0.324 45.373 45.100 -0.085 0.000 2.032 136 G HN 0.647 nan 8.290 nan 0.000 0.614 137 T N -0.404 113.711 114.554 -0.731 0.000 2.903 137 T HA 0.112 4.464 4.350 0.003 0.000 0.314 137 T C 1.624 176.119 174.700 -0.341 0.000 1.078 137 T CA 0.205 61.951 62.100 -0.589 0.000 1.114 137 T CB 0.514 68.844 68.868 -0.898 0.000 0.987 137 T HN 0.594 nan 8.240 nan 0.000 0.548 138 K N 2.411 122.547 120.400 -0.441 0.000 2.358 138 K HA 0.105 4.427 4.320 0.003 0.000 0.197 138 K C 0.447 176.767 176.600 -0.466 0.000 1.025 138 K CA 0.216 56.221 56.287 -0.469 0.000 1.104 138 K CB 0.119 32.313 32.500 -0.509 0.000 0.855 138 K HN 0.716 nan 8.250 nan 0.000 0.531 139 Y N 0.770 121.114 120.300 0.073 0.000 2.457 139 Y HA 0.192 4.743 4.550 0.003 0.000 0.263 139 Y C 0.508 176.591 175.900 0.305 0.000 1.164 139 Y CA -0.379 57.850 58.100 0.215 0.000 1.274 139 Y CB 1.149 39.783 38.460 0.290 0.000 1.097 139 Y HN 0.032 nan 8.280 nan 0.000 0.523 140 T N -0.959 113.747 114.554 0.253 0.000 2.942 140 T HA 0.145 4.496 4.350 0.003 0.000 0.327 140 T C -0.554 174.185 174.700 0.066 0.000 1.360 140 T CA -0.645 61.574 62.100 0.199 0.000 1.055 140 T CB 1.202 70.266 68.868 0.325 0.000 1.261 140 T HN -0.028 nan 8.240 nan 0.000 0.485 141 D N 1.679 122.130 120.400 0.085 0.000 2.340 141 D HA 0.107 4.749 4.640 0.003 0.000 0.220 141 D C 0.216 176.598 176.300 0.138 0.000 1.039 141 D CA 0.273 54.312 54.000 0.065 0.000 0.866 141 D CB 0.111 40.952 40.800 0.068 0.000 0.913 141 D HN 0.358 nan 8.370 nan 0.000 0.523 142 F N 3.090 123.032 119.950 -0.013 0.000 2.626 142 F HA 0.187 4.714 4.527 -0.000 0.000 0.353 142 F C -0.039 175.605 175.800 -0.259 0.000 1.230 142 F CA -0.950 57.080 58.000 0.050 0.000 1.298 142 F CB -0.840 38.243 39.000 0.139 0.000 1.670 142 F HN -0.147 nan 8.300 nan 0.000 0.633 143 N N -1.438 116.965 118.700 -0.496 0.000 2.494 143 N HA 0.207 4.948 4.740 0.003 0.000 0.270 143 N C 0.211 175.398 175.510 -0.537 0.000 1.285 143 N CA -0.275 52.231 53.050 -0.907 0.000 0.812 143 N CB 0.901 39.053 38.487 -0.558 0.000 1.557 143 N HN -0.078 nan 8.380 nan 0.000 0.487 144 S N -0.755 114.662 115.700 -0.472 0.000 2.500 144 S HA -0.098 4.373 4.470 0.003 0.000 0.239 144 S C 1.240 175.811 174.600 -0.048 0.000 0.989 144 S CA 0.840 59.015 58.200 -0.041 0.000 0.951 144 S CB -0.486 62.692 63.200 -0.037 0.000 0.759 144 S HN 0.380 nan 8.310 nan 0.000 0.523 145 V N 1.380 121.247 119.914 -0.078 0.000 2.535 145 V HA 0.048 4.170 4.120 0.003 0.000 0.246 145 V C 2.444 178.524 176.094 -0.023 0.000 1.045 145 V CA 1.214 63.493 62.300 -0.035 0.000 1.058 145 V CB -0.311 31.497 31.823 -0.026 0.000 0.689 145 V HN 0.374 nan 8.190 nan 0.000 0.461 146 K N 0.086 120.469 120.400 -0.028 0.000 2.305 146 K HA 0.171 4.493 4.320 0.003 0.000 0.199 146 K C 0.898 177.519 176.600 0.035 0.000 1.047 146 K CA 0.523 56.812 56.287 0.003 0.000 0.976 146 K CB 0.159 32.663 32.500 0.006 0.000 0.765 146 K HN 0.419 nan 8.250 nan 0.000 0.474 147 R N -1.475 119.061 120.500 0.061 0.000 2.905 147 R HA 0.403 4.745 4.340 0.003 0.000 0.260 147 R C 0.652 176.987 176.300 0.058 0.000 1.086 147 R CA -0.262 55.890 56.100 0.087 0.000 0.978 147 R CB 1.105 31.511 30.300 0.176 0.000 1.215 147 R HN 0.100 nan 8.270 nan 0.000 0.480 148 G N 1.375 110.183 108.800 0.013 0.000 2.698 148 G HA2 -0.336 3.625 3.960 0.003 0.000 0.337 148 G HA3 -0.336 3.625 3.960 0.003 0.000 0.337 148 G C -1.452 173.364 174.900 -0.140 0.000 1.196 148 G CA 0.666 45.724 45.100 -0.069 0.000 0.965 148 G HN 0.526 nan 8.290 nan 0.000 0.550 149 P HA 0.112 nan 4.420 nan 0.000 0.223 149 P C 0.585 177.821 177.300 -0.107 0.000 1.151 149 P CA 1.494 64.447 63.100 -0.246 0.000 0.787 149 P CB 0.065 31.515 31.700 -0.417 0.000 0.788 150 K N -0.944 119.415 120.400 -0.069 0.000 3.096 150 K HA -0.201 4.121 4.320 0.003 0.000 0.266 150 K C 0.110 176.702 176.600 -0.013 0.000 1.043 150 K CA 0.781 57.051 56.287 -0.028 0.000 0.758 150 K CB -1.915 30.574 32.500 -0.018 0.000 1.260 150 K HN 0.419 nan 8.250 nan 0.000 0.481 151 R N 0.581 121.069 120.500 -0.020 0.000 2.668 151 R HA 0.198 4.539 4.340 0.003 0.000 0.272 151 R C -1.505 174.825 176.300 0.050 0.000 1.019 151 R CA -0.713 55.404 56.100 0.028 0.000 0.894 151 R CB 1.372 31.702 30.300 0.050 0.000 1.228 151 R HN -0.007 nan 8.270 nan 0.000 0.460 152 D N 4.715 125.183 120.400 0.115 0.000 2.453 152 D HA 0.119 4.761 4.640 0.003 0.000 0.223 152 D C 0.995 177.416 176.300 0.201 0.000 1.183 152 D CA -0.138 53.964 54.000 0.169 0.000 0.933 152 D CB 0.616 41.549 40.800 0.221 0.000 1.038 152 D HN 0.553 nan 8.370 nan 0.000 0.513 153 L N 2.775 124.086 121.223 0.147 0.000 2.056 153 L HA -0.141 4.200 4.340 0.003 0.000 0.207 153 L C 2.366 179.412 176.870 0.293 0.000 1.078 153 L CA 0.537 55.473 54.840 0.159 0.000 0.749 153 L CB -0.398 41.582 42.059 -0.131 0.000 0.901 153 L HN 0.285 nan 8.230 nan 0.000 0.433 154 V N 0.526 120.561 119.914 0.203 0.000 2.261 154 V HA -0.211 3.910 4.120 0.003 0.000 0.246 154 V C 2.685 178.656 176.094 -0.206 0.000 1.047 154 V CA 2.133 64.485 62.300 0.086 0.000 1.015 154 V CB -1.355 30.430 31.823 -0.065 0.000 0.642 154 V HN 0.557 nan 8.190 nan 0.000 0.446 155 G N -0.251 108.423 108.800 -0.210 0.000 2.459 155 G HA2 -0.272 3.689 3.960 0.003 0.000 0.217 155 G HA3 -0.272 3.689 3.960 0.003 0.000 0.217 155 G C 1.239 176.121 174.900 -0.031 0.000 1.183 155 G CA 1.156 46.198 45.100 -0.096 0.000 0.776 155 G HN 0.511 nan 8.290 nan 0.000 0.552 156 D N -0.086 120.370 120.400 0.094 0.000 2.178 156 D HA -0.061 4.581 4.640 0.003 0.000 0.202 156 D C 2.337 178.635 176.300 -0.004 0.000 0.974 156 D CA 0.415 54.450 54.000 0.057 0.000 0.841 156 D CB -0.199 40.680 40.800 0.131 0.000 0.953 156 D HN 0.266 nan 8.370 nan 0.000 0.478 157 L N 0.597 121.916 121.223 0.161 0.000 2.109 157 L HA 0.067 4.409 4.340 0.003 0.000 0.207 157 L C 2.054 178.839 176.870 -0.141 0.000 1.086 157 L CA 1.238 56.175 54.840 0.161 0.000 0.760 157 L CB -0.540 41.847 42.059 0.547 0.000 0.910 157 L HN -0.053 nan 8.230 nan 0.000 0.437 158 A N -0.347 122.126 122.820 -0.579 0.000 1.902 158 A HA -0.215 4.107 4.320 0.003 0.000 0.217 158 A C 2.290 179.605 177.584 -0.449 0.000 1.181 158 A CA 1.886 53.214 52.037 -1.182 0.000 0.623 158 A CB -0.458 17.729 19.000 -1.356 0.000 0.818 158 A HN 0.495 nan 8.150 nan 0.000 0.443 159 K N -0.259 119.992 120.400 -0.247 0.000 2.002 159 K HA -0.087 4.234 4.320 0.003 0.000 0.209 159 K C 2.368 178.903 176.600 -0.107 0.000 1.048 159 K CA 1.222 57.430 56.287 -0.131 0.000 0.930 159 K CB -0.404 32.044 32.500 -0.086 0.000 0.714 159 K HN 0.422 nan 8.250 nan 0.000 0.438 160 A N 1.277 124.029 122.820 -0.114 0.000 1.908 160 A HA -0.134 4.188 4.320 0.003 0.000 0.218 160 A C 2.445 180.019 177.584 -0.016 0.000 1.181 160 A CA 1.554 53.538 52.037 -0.088 0.000 0.627 160 A CB -0.726 18.190 19.000 -0.141 0.000 0.818 160 A HN 0.085 nan 8.150 nan 0.000 0.445 161 V N -0.402 119.532 119.914 0.033 0.000 2.358 161 V HA -0.233 3.888 4.120 0.003 0.000 0.246 161 V C 2.631 178.772 176.094 0.079 0.000 1.047 161 V CA 2.253 64.633 62.300 0.133 0.000 1.035 161 V CB -0.754 31.244 31.823 0.292 0.000 0.658 161 V HN 0.521 nan 8.190 nan 0.000 0.452 162 R N -0.382 120.127 120.500 0.016 0.000 2.092 162 R HA -0.114 4.228 4.340 0.003 0.000 0.231 162 R C 2.362 178.660 176.300 -0.004 0.000 1.119 162 R CA 1.053 57.157 56.100 0.006 0.000 0.970 162 R CB -0.210 30.074 30.300 -0.026 0.000 0.864 162 R HN 0.451 nan 8.270 nan 0.000 0.440 163 E N 0.288 120.478 120.200 -0.017 0.000 2.110 163 E HA -0.143 4.209 4.350 0.003 0.000 0.193 163 E C 1.621 178.215 176.600 -0.009 0.000 0.988 163 E CA 1.366 57.753 56.400 -0.021 0.000 0.804 163 E CB -0.097 29.581 29.700 -0.038 0.000 0.745 163 E HN 0.338 nan 8.360 nan 0.000 0.458 164 A N -0.272 122.552 122.820 0.007 0.000 2.238 164 A HA 0.258 4.579 4.320 0.003 0.000 0.208 164 A C 1.595 179.193 177.584 0.024 0.000 1.177 164 A CA 1.045 53.092 52.037 0.017 0.000 0.804 164 A CB -0.224 18.799 19.000 0.038 0.000 0.823 164 A HN 0.264 nan 8.150 nan 0.000 0.482 165 G N -1.308 107.503 108.800 0.019 0.000 2.136 165 G HA2 -0.203 3.759 3.960 0.003 0.000 0.242 165 G HA3 -0.203 3.759 3.960 0.003 0.000 0.242 165 G C 0.003 174.918 174.900 0.025 0.000 0.989 165 G CA 0.410 45.518 45.100 0.013 0.000 0.682 165 G HN 0.444 nan 8.290 nan 0.000 0.522 166 L N -0.072 121.186 121.223 0.057 0.000 2.352 166 L HA 0.649 4.990 4.340 0.003 0.000 0.269 166 L C 1.001 177.920 176.870 0.082 0.000 1.034 166 L CA -1.343 53.548 54.840 0.085 0.000 0.806 166 L CB 0.898 43.040 42.059 0.138 0.000 1.244 166 L HN -0.022 nan 8.230 nan 0.000 0.447 167 R N 1.045 121.580 120.500 0.057 0.000 2.539 167 R HA 0.296 4.638 4.340 0.003 0.000 0.275 167 R C -1.004 175.440 176.300 0.240 0.000 1.077 167 R CA -0.212 55.873 56.100 -0.025 0.000 1.097 167 R CB 0.842 30.878 30.300 -0.441 0.000 1.018 167 R HN 0.341 nan 8.270 nan 0.000 0.483 168 F N 0.624 120.623 119.950 0.082 0.000 2.449 168 F HA 0.551 5.079 4.527 0.002 0.000 0.342 168 F C 0.000 175.945 175.800 0.242 0.000 1.127 168 F CA -0.326 57.778 58.000 0.173 0.000 0.975 168 F CB 1.653 40.735 39.000 0.138 0.000 1.146 168 F HN 0.561 nan 8.300 nan 0.000 0.444 169 G N 3.448 112.095 108.800 -0.255 0.000 2.788 169 G HA2 0.646 4.608 3.960 0.003 0.000 0.293 169 G HA3 0.646 4.608 3.960 0.003 0.000 0.293 169 G C -1.754 172.913 174.900 -0.388 0.000 1.305 169 G CA -0.735 44.321 45.100 -0.074 0.000 1.005 169 G HN 0.986 nan 8.290 nan 0.000 0.496 170 V N -2.156 117.747 119.914 -0.018 0.000 2.709 170 V HA 0.691 4.812 4.120 0.003 0.000 0.308 170 V C -1.158 175.096 176.094 0.267 0.000 1.062 170 V CA -1.290 61.028 62.300 0.029 0.000 0.901 170 V CB 1.179 33.031 31.823 0.048 0.000 1.003 170 V HN 0.811 nan 8.190 nan 0.000 0.425 171 Y N 5.037 125.446 120.300 0.181 0.000 2.320 171 Y HA 0.727 5.278 4.550 0.002 0.000 0.334 171 Y C -1.219 174.848 175.900 0.278 0.000 1.055 171 Y CA -0.632 57.640 58.100 0.287 0.000 1.143 171 Y CB 1.549 40.100 38.460 0.151 0.000 1.193 171 Y HN 0.856 nan 8.280 nan 0.000 0.477 172 Y N 4.243 124.343 120.300 -0.334 0.000 2.421 172 Y HA 0.339 4.889 4.550 0.001 0.000 0.339 172 Y C -0.777 174.907 175.900 -0.361 0.000 0.996 172 Y CA -0.925 57.089 58.100 -0.144 0.000 1.046 172 Y CB 1.964 40.450 38.460 0.043 0.000 1.226 172 Y HN 0.587 nan 8.280 nan 0.000 0.445 173 S N 4.134 119.411 115.700 -0.706 0.000 3.363 173 S HA 0.255 4.727 4.470 0.003 0.000 0.267 173 S C 1.068 175.445 174.600 -0.372 0.000 1.288 173 S CA 0.342 58.280 58.200 -0.436 0.000 0.948 173 S CB -0.583 62.463 63.200 -0.257 0.000 1.397 173 S HN 1.061 nan 8.310 nan 0.000 0.493 174 G N 3.060 111.826 108.800 -0.058 0.000 2.403 174 G HA2 -0.034 3.928 3.960 0.003 0.000 0.216 174 G HA3 -0.034 3.928 3.960 0.003 0.000 0.216 174 G C 1.320 176.157 174.900 -0.106 0.000 1.154 174 G CA 0.554 45.644 45.100 -0.018 0.000 0.784 174 G HN 0.728 nan 8.290 nan 0.000 0.538 175 G N -0.250 108.490 108.800 -0.101 0.000 2.448 175 G HA2 0.225 4.186 3.960 0.003 0.000 0.218 175 G HA3 0.225 4.186 3.960 0.003 0.000 0.218 175 G C 0.517 175.275 174.900 -0.237 0.000 1.135 175 G CA 0.199 45.222 45.100 -0.128 0.000 0.784 175 G HN 0.375 nan 8.290 nan 0.000 0.543 176 L N -0.155 120.871 121.223 -0.327 0.000 2.401 176 L HA 0.531 4.873 4.340 0.003 0.000 0.266 176 L C -1.700 174.878 176.870 -0.486 0.000 0.991 176 L CA -0.871 53.680 54.840 -0.482 0.000 0.818 176 L CB 2.802 44.393 42.059 -0.780 0.000 1.321 176 L HN -0.141 nan 8.230 nan 0.000 0.413 177 D N 1.604 121.724 120.400 -0.467 0.000 2.354 177 D HA 0.130 4.771 4.640 0.003 0.000 0.230 177 D C -0.112 176.199 176.300 0.018 0.000 1.361 177 D CA -0.338 53.537 54.000 -0.209 0.000 0.992 177 D CB 1.012 41.824 40.800 0.020 0.000 1.409 177 D HN 0.388 nan 8.370 nan 0.000 0.573 178 W N 2.670 124.001 121.300 0.050 0.000 2.848 178 W HA 0.053 4.714 4.660 0.001 0.000 0.241 178 W C 1.566 178.109 176.519 0.039 0.000 1.289 178 W CA -0.181 57.169 57.345 0.008 0.000 1.396 178 W CB -0.318 29.114 29.460 -0.046 0.000 1.138 178 W HN 0.319 nan 8.180 nan 0.000 0.677 179 R N -0.475 120.195 120.500 0.283 0.000 2.275 179 R HA -0.007 4.335 4.340 0.003 0.000 0.199 179 R C 0.724 176.914 176.300 -0.183 0.000 0.989 179 R CA 0.627 56.748 56.100 0.036 0.000 1.016 179 R CB -0.664 29.643 30.300 0.013 0.000 0.918 179 R HN 0.187 nan 8.270 nan 0.000 0.473 180 F N -0.094 119.839 119.950 -0.027 0.000 2.661 180 F HA 0.153 4.683 4.527 0.005 0.000 0.306 180 F C 0.848 176.614 175.800 -0.056 0.000 1.094 180 F CA -0.254 57.702 58.000 -0.073 0.000 1.254 180 F CB 0.462 39.362 39.000 -0.167 0.000 1.040 180 F HN -0.202 nan 8.300 nan 0.000 0.562 181 T N -4.297 110.331 114.554 0.124 0.000 2.865 181 T HA 0.485 4.837 4.350 0.003 0.000 0.294 181 T C 0.626 175.335 174.700 0.015 0.000 1.119 181 T CA 0.061 62.197 62.100 0.061 0.000 1.007 181 T CB 2.058 70.963 68.868 0.062 0.000 1.225 181 T HN -0.015 nan 8.240 nan 0.000 0.515 182 T N -2.857 111.684 114.554 -0.022 0.000 2.964 182 T HA 0.308 4.659 4.350 0.003 0.000 0.250 182 T C 0.346 174.994 174.700 -0.086 0.000 0.982 182 T CA -0.007 62.065 62.100 -0.046 0.000 0.959 182 T CB -0.000 68.848 68.868 -0.032 0.000 1.141 182 T HN 0.612 nan 8.240 nan 0.000 0.494 183 E N 3.914 124.061 120.200 -0.088 0.000 2.301 183 E HA 0.455 4.806 4.350 0.003 0.000 0.275 183 E C -2.515 173.957 176.600 -0.213 0.000 1.030 183 E CA -2.529 53.802 56.400 -0.116 0.000 0.852 183 E CB 1.126 30.791 29.700 -0.057 0.000 1.060 183 E HN 0.227 nan 8.360 nan 0.000 0.401 184 P HA 0.180 nan 4.420 nan 0.000 0.276 184 P C -0.506 176.592 177.300 -0.337 0.000 1.244 184 P CA -0.461 62.424 63.100 -0.358 0.000 0.801 184 P CB 0.780 32.287 31.700 -0.322 0.000 1.006 185 I N 2.958 123.295 120.570 -0.387 0.000 2.396 185 I HA 0.178 4.350 4.170 0.003 0.000 0.289 185 I C 1.738 177.473 176.117 -0.636 0.000 1.056 185 I CA 0.103 61.115 61.300 -0.481 0.000 1.365 185 I CB 0.444 38.160 38.000 -0.472 0.000 1.407 185 I HN 0.464 nan 8.210 nan 0.000 0.509 186 R N 4.230 124.372 120.500 -0.598 0.000 2.257 186 R HA 0.203 4.545 4.340 0.003 0.000 0.195 186 R C -0.577 175.210 176.300 -0.855 0.000 0.921 186 R CA 0.302 55.936 56.100 -0.777 0.000 1.069 186 R CB 0.596 30.530 30.300 -0.609 0.000 1.115 186 R HN 0.441 nan 8.270 nan 0.000 0.571 187 Y N -0.656 119.553 120.300 -0.152 0.000 2.512 187 Y HA 0.282 4.834 4.550 0.003 0.000 0.348 187 Y C -1.891 173.974 175.900 -0.059 0.000 0.990 187 Y CA -2.764 55.380 58.100 0.073 0.000 1.033 187 Y CB 1.791 40.321 38.460 0.116 0.000 1.259 187 Y HN -0.203 nan 8.280 nan 0.000 0.461 188 P HA -0.228 nan 4.420 nan 0.000 0.218 188 P C 0.775 178.119 177.300 0.074 0.000 1.154 188 P CA 1.912 65.122 63.100 0.184 0.000 0.872 188 P CB 0.386 32.206 31.700 0.200 0.000 0.790 189 E N -0.622 119.652 120.200 0.124 0.000 2.171 189 E HA -0.204 4.148 4.350 0.003 0.000 0.197 189 E C 1.627 178.250 176.600 0.039 0.000 0.997 189 E CA 1.366 57.830 56.400 0.106 0.000 0.810 189 E CB -0.954 28.835 29.700 0.148 0.000 0.738 189 E HN 0.348 nan 8.360 nan 0.000 0.467 190 D N -0.122 120.233 120.400 -0.073 0.000 2.263 190 D HA -0.120 4.521 4.640 0.003 0.000 0.208 190 D C 1.707 177.714 176.300 -0.488 0.000 0.971 190 D CA 0.600 54.355 54.000 -0.408 0.000 0.867 190 D CB -0.110 40.473 40.800 -0.361 0.000 0.929 190 D HN 0.233 nan 8.370 nan 0.000 0.492 191 L N 0.947 122.030 121.223 -0.234 0.000 2.265 191 L HA -0.134 4.208 4.340 0.003 0.000 0.215 191 L C 2.407 179.212 176.870 -0.110 0.000 1.117 191 L CA 0.921 55.671 54.840 -0.149 0.000 0.782 191 L CB -0.378 41.658 42.059 -0.037 0.000 0.914 191 L HN 0.051 nan 8.230 nan 0.000 0.441 192 S N -0.271 115.392 115.700 -0.062 0.000 2.453 192 S HA -0.179 4.293 4.470 0.003 0.000 0.231 192 S C 1.587 176.241 174.600 0.090 0.000 1.005 192 S CA 1.099 59.325 58.200 0.043 0.000 0.949 192 S CB -0.237 63.037 63.200 0.123 0.000 0.774 192 S HN 0.680 nan 8.310 nan 0.000 0.510 193 Y N -0.940 119.353 120.300 -0.011 0.000 2.437 193 Y HA 0.557 5.108 4.550 0.002 0.000 0.266 193 Y C 0.417 176.301 175.900 -0.027 0.000 1.077 193 Y CA -1.121 56.968 58.100 -0.018 0.000 1.235 193 Y CB 0.214 38.666 38.460 -0.013 0.000 1.303 193 Y HN 0.102 nan 8.280 nan 0.000 0.536 194 I N 4.711 124.976 120.570 -0.509 0.000 2.243 194 I HA 0.314 4.485 4.170 0.003 0.000 0.297 194 I C -0.474 175.550 176.117 -0.155 0.000 1.161 194 I CA 0.011 61.139 61.300 -0.287 0.000 1.298 194 I CB -0.236 37.536 38.000 -0.381 0.000 1.475 194 I HN 0.174 nan 8.210 nan 0.000 0.561 195 R N 4.654 125.091 120.500 -0.105 0.000 2.764 195 R HA 0.380 4.721 4.340 0.003 0.000 0.270 195 R C -2.129 174.072 176.300 -0.165 0.000 1.014 195 R CA -1.803 54.209 56.100 -0.147 0.000 0.904 195 R CB 0.789 31.005 30.300 -0.139 0.000 1.236 195 R HN -0.039 nan 8.270 nan 0.000 0.466 196 P HA -0.153 nan 4.420 nan 0.000 0.215 196 P C -0.088 177.130 177.300 -0.137 0.000 1.157 196 P CA 1.386 64.285 63.100 -0.334 0.000 0.874 196 P CB 0.283 31.334 31.700 -1.082 0.000 0.790 197 N N -3.926 114.690 118.700 -0.140 0.000 2.951 197 N HA -0.127 4.615 4.740 0.003 0.000 0.218 197 N C 0.147 175.591 175.510 -0.110 0.000 0.858 197 N CA 1.915 54.912 53.050 -0.089 0.000 1.050 197 N CB -2.287 36.172 38.487 -0.046 0.000 1.012 197 N HN 0.363 nan 8.380 nan 0.000 0.611 198 T N -2.651 111.873 114.554 -0.051 0.000 2.874 198 T HA 0.449 4.801 4.350 0.003 0.000 0.281 198 T C 1.283 175.923 174.700 -0.100 0.000 0.994 198 T CA -0.424 61.647 62.100 -0.048 0.000 1.015 198 T CB 0.772 69.703 68.868 0.106 0.000 1.028 198 T HN 0.103 nan 8.240 nan 0.000 0.523 199 Y N -0.113 120.224 120.300 0.062 0.000 2.242 199 Y HA -0.047 4.504 4.550 0.001 0.000 0.291 199 Y C 2.831 178.757 175.900 0.042 0.000 1.137 199 Y CA 1.613 59.736 58.100 0.038 0.000 1.181 199 Y CB -0.247 38.228 38.460 0.025 0.000 0.989 199 Y HN 0.858 nan 8.280 nan 0.000 0.527 200 E N -0.338 119.990 120.200 0.214 0.000 2.049 200 E HA -0.336 4.016 4.350 0.003 0.000 0.198 200 E C 1.984 178.664 176.600 0.134 0.000 1.007 200 E CA 1.801 58.310 56.400 0.182 0.000 0.809 200 E CB -0.429 29.402 29.700 0.219 0.000 0.749 200 E HN 0.584 nan 8.360 nan 0.000 0.450 201 Y N 0.377 120.655 120.300 -0.036 0.000 2.242 201 Y HA -0.104 4.446 4.550 0.001 0.000 0.291 201 Y C 2.016 177.837 175.900 -0.132 0.000 1.137 201 Y CA 1.457 59.409 58.100 -0.246 0.000 1.181 201 Y CB -0.459 37.665 38.460 -0.560 0.000 0.989 201 Y HN 0.139 nan 8.280 nan 0.000 0.527 202 A N -0.052 122.668 122.820 -0.166 0.000 1.933 202 A HA -0.187 4.135 4.320 0.003 0.000 0.218 202 A C 1.883 179.415 177.584 -0.086 0.000 1.175 202 A CA 2.038 53.970 52.037 -0.176 0.000 0.628 202 A CB -0.712 18.271 19.000 -0.027 0.000 0.814 202 A HN 0.502 nan 8.150 nan 0.000 0.444 203 D N -1.927 118.460 120.400 -0.021 0.000 2.149 203 D HA -0.103 4.539 4.640 0.003 0.000 0.201 203 D C 1.664 177.981 176.300 0.028 0.000 0.972 203 D CA 1.310 55.327 54.000 0.028 0.000 0.835 203 D CB -0.421 40.404 40.800 0.040 0.000 0.966 203 D HN 0.586 nan 8.370 nan 0.000 0.476 204 Y N 1.735 121.919 120.300 -0.194 0.000 2.145 204 Y HA -0.168 4.383 4.550 0.002 0.000 0.286 204 Y C 2.229 177.992 175.900 -0.228 0.000 1.145 204 Y CA 1.799 59.776 58.100 -0.205 0.000 1.148 204 Y CB -0.468 37.904 38.460 -0.146 0.000 0.981 204 Y HN -0.058 nan 8.280 nan 0.000 0.507 205 A N -0.467 122.116 122.820 -0.395 0.000 1.902 205 A HA -0.251 4.070 4.320 0.003 0.000 0.217 205 A C 2.205 179.793 177.584 0.007 0.000 1.181 205 A CA 1.747 53.565 52.037 -0.366 0.000 0.623 205 A CB -1.664 16.848 19.000 -0.813 0.000 0.818 205 A HN 0.752 nan 8.150 nan 0.000 0.443 206 Y N 0.787 121.128 120.300 0.067 0.000 2.145 206 Y HA -0.196 4.354 4.550 0.001 0.000 0.286 206 Y C 2.160 178.007 175.900 -0.089 0.000 1.145 206 Y CA 2.336 60.523 58.100 0.144 0.000 1.148 206 Y CB -0.246 38.267 38.460 0.089 0.000 0.981 206 Y HN 0.264 nan 8.280 nan 0.000 0.507 207 K N -0.036 120.295 120.400 -0.115 0.000 2.147 207 K HA -0.181 4.141 4.320 0.003 0.000 0.205 207 K C 2.136 178.541 176.600 -0.326 0.000 1.049 207 K CA 1.774 57.842 56.287 -0.365 0.000 0.936 207 K CB -0.161 31.944 32.500 -0.660 0.000 0.722 207 K HN 0.513 nan 8.250 nan 0.000 0.446 208 Q N 0.079 119.703 119.800 -0.295 0.000 2.137 208 Q HA -0.062 4.280 4.340 0.003 0.000 0.198 208 Q C 2.120 178.025 176.000 -0.158 0.000 0.960 208 Q CA 0.980 56.754 55.803 -0.048 0.000 0.847 208 Q CB 0.204 28.926 28.738 -0.027 0.000 0.915 208 Q HN 0.113 nan 8.270 nan 0.000 0.448 209 V N 0.771 120.465 119.914 -0.367 0.000 2.453 209 V HA -0.226 3.895 4.120 0.003 0.000 0.247 209 V C 2.248 178.190 176.094 -0.252 0.000 1.048 209 V CA 1.133 63.233 62.300 -0.333 0.000 1.049 209 V CB -0.367 31.315 31.823 -0.236 0.000 0.672 209 V HN 0.400 nan 8.190 nan 0.000 0.457 210 M N -0.223 119.167 119.600 -0.350 0.000 2.108 210 M HA -0.216 4.266 4.480 0.003 0.000 0.261 210 M C 2.202 178.440 176.300 -0.104 0.000 1.066 210 M CA 1.797 56.897 55.300 -0.334 0.000 1.107 210 M CB -1.077 31.160 32.600 -0.606 0.000 1.356 210 M HN 0.502 nan 8.290 nan 0.000 0.406 211 E N 0.336 120.526 120.200 -0.016 0.000 2.106 211 E HA -0.152 4.200 4.350 0.003 0.000 0.192 211 E C 2.123 178.720 176.600 -0.005 0.000 0.984 211 E CA 0.779 57.246 56.400 0.112 0.000 0.806 211 E CB 0.047 29.978 29.700 0.385 0.000 0.750 211 E HN 0.468 nan 8.360 nan 0.000 0.458 212 L N 0.218 121.388 121.223 -0.089 0.000 2.093 212 L HA -0.155 4.187 4.340 0.003 0.000 0.208 212 L C 2.482 179.352 176.870 0.001 0.000 1.085 212 L CA 0.543 55.306 54.840 -0.130 0.000 0.755 212 L CB -0.272 41.658 42.059 -0.215 0.000 0.904 212 L HN 0.100 nan 8.230 nan 0.000 0.435 213 V N -0.246 119.672 119.914 0.007 0.000 2.307 213 V HA -0.272 3.850 4.120 0.003 0.000 0.245 213 V C 2.129 178.285 176.094 0.104 0.000 1.045 213 V CA 1.864 64.231 62.300 0.111 0.000 1.024 213 V CB -0.436 31.493 31.823 0.177 0.000 0.651 213 V HN 0.416 nan 8.190 nan 0.000 0.449 214 D N 0.100 120.542 120.400 0.070 0.000 2.097 214 D HA -0.109 4.533 4.640 0.003 0.000 0.195 214 D C 2.113 178.358 176.300 -0.091 0.000 0.989 214 D CA 1.334 55.358 54.000 0.040 0.000 0.827 214 D CB -0.208 40.630 40.800 0.063 0.000 0.966 214 D HN 0.334 nan 8.370 nan 0.000 0.456 215 L N -1.100 119.956 121.223 -0.278 0.000 2.131 215 L HA -0.089 4.252 4.340 0.003 0.000 0.206 215 L C 1.469 177.933 176.870 -0.676 0.000 1.087 215 L CA 0.938 55.412 54.840 -0.610 0.000 0.767 215 L CB -0.141 41.260 42.059 -1.097 0.000 0.917 215 L HN 0.107 nan 8.230 nan 0.000 0.441 216 Y N -2.483 117.850 120.300 0.055 0.000 2.471 216 Y HA 0.285 4.836 4.550 0.002 0.000 0.249 216 Y C 0.430 176.404 175.900 0.124 0.000 1.116 216 Y CA -1.079 57.069 58.100 0.080 0.000 1.240 216 Y CB 0.556 39.095 38.460 0.132 0.000 1.251 216 Y HN -0.190 nan 8.280 nan 0.000 0.527 217 L N 2.376 123.723 121.223 0.207 0.000 3.943 217 L HA -0.197 4.145 4.340 0.003 0.000 0.529 217 L C -2.823 174.256 176.870 0.348 0.000 1.173 217 L CA -0.593 54.382 54.840 0.226 0.000 0.737 217 L CB -1.119 40.974 42.059 0.056 0.000 1.321 217 L HN -0.029 nan 8.230 nan 0.000 0.794 218 P HA 0.094 nan 4.420 nan 0.000 0.269 218 P C 0.502 178.180 177.300 0.631 0.000 1.215 218 P CA -0.066 63.331 63.100 0.495 0.000 0.780 218 P CB 0.494 32.407 31.700 0.355 0.000 0.898 219 D N -0.061 120.657 120.400 0.530 0.000 2.317 219 D HA 0.022 4.664 4.640 0.003 0.000 0.211 219 D C 0.190 176.878 176.300 0.647 0.000 0.966 219 D CA 1.171 55.514 54.000 0.573 0.000 0.876 219 D CB 0.309 41.260 40.800 0.252 0.000 0.927 219 D HN 0.088 nan 8.370 nan 0.000 0.519 220 V N 1.185 121.414 119.914 0.526 0.000 2.851 220 V HA 0.300 4.422 4.120 0.003 0.000 0.307 220 V C -0.522 175.788 176.094 0.359 0.000 1.129 220 V CA -0.775 61.815 62.300 0.482 0.000 0.932 220 V CB 2.841 34.985 31.823 0.534 0.000 1.024 220 V HN -0.123 nan 8.190 nan 0.000 0.426 221 L N 3.349 124.742 121.223 0.284 0.000 2.294 221 L HA 0.465 4.806 4.340 0.003 0.000 0.283 221 L C -1.233 175.862 176.870 0.374 0.000 1.015 221 L CA -0.073 54.915 54.840 0.247 0.000 0.831 221 L CB 1.455 43.561 42.059 0.078 0.000 1.217 221 L HN 0.761 nan 8.230 nan 0.000 0.420 222 W N 5.046 126.432 121.300 0.142 0.000 2.347 222 W HA 0.316 4.977 4.660 0.002 0.000 0.321 222 W C 0.227 176.612 176.519 -0.223 0.000 0.971 222 W CA -0.392 56.991 57.345 0.063 0.000 1.508 222 W CB 1.139 30.756 29.460 0.262 0.000 1.299 222 W HN 0.445 nan 8.180 nan 0.000 0.399 223 N N 2.823 121.211 118.700 -0.519 0.000 2.493 223 N HA 0.209 4.951 4.740 0.003 0.000 0.275 223 N C -1.148 174.085 175.510 -0.461 0.000 1.186 223 N CA 0.315 52.945 53.050 -0.700 0.000 0.978 223 N CB 1.031 38.523 38.487 -1.659 0.000 1.184 223 N HN 0.280 nan 8.380 nan 0.000 0.487 224 D N 1.213 121.435 120.400 -0.296 0.000 2.671 224 D HA 0.356 4.998 4.640 0.003 0.000 0.232 224 D C -0.247 176.037 176.300 -0.026 0.000 1.114 224 D CA -0.134 53.845 54.000 -0.035 0.000 0.858 224 D CB 0.878 41.811 40.800 0.222 0.000 1.544 224 D HN 0.524 nan 8.370 nan 0.000 0.471 225 M N 0.896 120.520 119.600 0.040 0.000 2.872 225 M HA -0.124 4.358 4.480 0.003 0.000 0.200 225 M C 0.533 176.836 176.300 0.004 0.000 0.582 225 M CA 1.195 56.511 55.300 0.026 0.000 0.706 225 M CB -2.411 30.166 32.600 -0.038 0.000 2.560 225 M HN 0.873 nan 8.290 nan 0.000 0.476 226 G N -0.430 108.378 108.800 0.014 0.000 2.781 226 G HA2 -0.174 3.788 3.960 0.003 0.000 0.683 226 G HA3 -0.174 3.788 3.960 0.003 0.000 0.683 226 G C -0.837 174.177 174.900 0.191 0.000 1.390 226 G CA -0.160 44.997 45.100 0.096 0.000 0.850 226 G HN 0.669 nan 8.290 nan 0.000 0.557 227 W N 2.207 123.568 121.300 0.103 0.000 2.573 227 W HA 0.555 5.217 4.660 0.003 0.000 0.326 227 W C -1.909 174.692 176.519 0.135 0.000 1.049 227 W CA -1.915 55.531 57.345 0.168 0.000 1.220 227 W CB 2.085 31.718 29.460 0.289 0.000 1.373 227 W HN 0.627 nan 8.180 nan 0.000 0.507 228 P HA -0.148 nan 4.420 nan 0.000 0.260 228 P C 0.453 177.781 177.300 0.047 0.000 1.172 228 P CA 0.825 63.846 63.100 -0.132 0.000 0.760 228 P CB 0.976 32.553 31.700 -0.205 0.000 0.773 229 E N 3.844 124.079 120.200 0.058 0.000 2.086 229 E HA -0.235 4.117 4.350 0.003 0.000 0.200 229 E C 1.587 178.247 176.600 0.100 0.000 1.012 229 E CA 1.931 58.386 56.400 0.093 0.000 0.812 229 E CB -0.352 29.376 29.700 0.046 0.000 0.743 229 E HN 0.436 nan 8.360 nan 0.000 0.453 230 K N -1.464 118.953 120.400 0.028 0.000 2.280 230 K HA -0.041 4.280 4.320 0.003 0.000 0.202 230 K C 1.748 178.420 176.600 0.120 0.000 1.047 230 K CA 1.005 57.312 56.287 0.033 0.000 0.942 230 K CB -0.045 32.367 32.500 -0.146 0.000 0.739 230 K HN 0.219 nan 8.250 nan 0.000 0.457 231 G N 0.400 109.303 108.800 0.172 0.000 3.088 231 G HA2 -0.052 3.910 3.960 0.003 0.000 0.217 231 G HA3 -0.052 3.910 3.960 0.003 0.000 0.217 231 G C 0.925 176.111 174.900 0.477 0.000 1.159 231 G CA -0.238 45.058 45.100 0.326 0.000 0.760 231 G HN 0.103 nan 8.290 nan 0.000 0.550 232 K N 0.605 121.258 120.400 0.420 0.000 2.074 232 K HA -0.105 4.216 4.320 0.003 0.000 0.209 232 K C 2.169 178.911 176.600 0.237 0.000 1.048 232 K CA 1.193 57.685 56.287 0.341 0.000 0.926 232 K CB 0.027 32.695 32.500 0.281 0.000 0.713 232 K HN 0.095 nan 8.250 nan 0.000 0.444 233 E N 1.087 121.416 120.200 0.215 0.000 2.209 233 E HA -0.184 4.167 4.350 0.003 0.000 0.196 233 E C 1.470 178.137 176.600 0.112 0.000 0.993 233 E CA 1.075 57.579 56.400 0.174 0.000 0.819 233 E CB -0.209 29.582 29.700 0.153 0.000 0.745 233 E HN 0.319 nan 8.360 nan 0.000 0.477 234 D N 0.570 121.022 120.400 0.087 0.000 2.178 234 D HA -0.135 4.506 4.640 0.003 0.000 0.201 234 D C 2.117 178.376 176.300 -0.069 0.000 0.980 234 D CA 0.479 54.508 54.000 0.050 0.000 0.842 234 D CB -0.298 40.498 40.800 -0.007 0.000 0.948 234 D HN 0.230 nan 8.370 nan 0.000 0.472 235 L N 0.611 121.633 121.223 -0.336 0.000 2.127 235 L HA -0.183 4.159 4.340 0.003 0.000 0.211 235 L C 2.312 178.643 176.870 -0.897 0.000 1.089 235 L CA 1.139 55.444 54.840 -0.892 0.000 0.757 235 L CB -0.400 40.955 42.059 -1.173 0.000 0.899 235 L HN 0.022 nan 8.230 nan 0.000 0.434 236 K N -0.423 119.497 120.400 -0.799 0.000 2.063 236 K HA -0.209 4.113 4.320 0.003 0.000 0.208 236 K C 2.049 178.217 176.600 -0.720 0.000 1.048 236 K CA 1.761 57.411 56.287 -1.063 0.000 0.928 236 K CB -0.312 31.355 32.500 -1.388 0.000 0.713 236 K HN 0.262 nan 8.250 nan 0.000 0.442 237 Y N 0.737 120.840 120.300 -0.329 0.000 2.243 237 Y HA -0.092 4.460 4.550 0.004 0.000 0.293 237 Y C 2.247 178.092 175.900 -0.092 0.000 1.124 237 Y CA 0.608 58.615 58.100 -0.156 0.000 1.159 237 Y CB -0.310 38.090 38.460 -0.100 0.000 1.008 237 Y HN -0.019 nan 8.280 nan 0.000 0.527 238 L N -0.952 120.251 121.223 -0.033 0.000 2.027 238 L HA -0.195 4.147 4.340 0.003 0.000 0.206 238 L C 2.106 178.957 176.870 -0.031 0.000 1.074 238 L CA 1.484 56.263 54.840 -0.103 0.000 0.745 238 L CB -0.416 41.455 42.059 -0.313 0.000 0.898 238 L HN 0.216 nan 8.230 nan 0.000 0.433 239 F N -0.471 119.246 119.950 -0.388 0.000 2.171 239 F HA -0.248 4.280 4.527 0.003 0.000 0.300 239 F C 2.583 178.099 175.800 -0.473 0.000 1.090 239 F CA 0.315 57.971 58.000 -0.574 0.000 1.293 239 F CB -0.390 38.278 39.000 -0.553 0.000 1.013 239 F HN 0.259 nan 8.300 nan 0.000 0.486 240 A N -0.276 122.515 122.820 -0.048 0.000 1.898 240 A HA -0.251 4.070 4.320 0.003 0.000 0.216 240 A C 1.878 179.529 177.584 0.112 0.000 1.181 240 A CA 1.222 53.278 52.037 0.032 0.000 0.620 240 A CB -1.338 17.664 19.000 0.004 0.000 0.819 240 A HN 0.498 nan 8.150 nan 0.000 0.442 241 Y N -1.055 119.249 120.300 0.008 0.000 2.128 241 Y HA -0.317 4.235 4.550 0.003 0.000 0.284 241 Y C 2.239 178.178 175.900 0.065 0.000 1.154 241 Y CA 2.202 60.329 58.100 0.045 0.000 1.149 241 Y CB -0.638 37.845 38.460 0.038 0.000 0.976 241 Y HN 0.464 nan 8.280 nan 0.000 0.505 242 Y N -0.892 119.404 120.300 -0.006 0.000 2.114 242 Y HA -0.345 4.207 4.550 0.003 0.000 0.284 242 Y C 2.046 177.881 175.900 -0.109 0.000 1.143 242 Y CA 1.912 59.940 58.100 -0.121 0.000 1.135 242 Y CB -0.761 37.551 38.460 -0.246 0.000 0.980 242 Y HN 0.131 nan 8.280 nan 0.000 0.499 243 Y N 0.797 120.911 120.300 -0.309 0.000 2.274 243 Y HA -0.226 4.326 4.550 0.004 0.000 0.290 243 Y C 2.248 178.081 175.900 -0.112 0.000 1.145 243 Y CA 1.199 59.021 58.100 -0.464 0.000 1.203 243 Y CB -0.942 37.012 38.460 -0.844 0.000 0.984 243 Y HN 0.298 nan 8.280 nan 0.000 0.533 244 N N 0.102 118.877 118.700 0.126 0.000 2.331 244 N HA -0.096 4.645 4.740 0.003 0.000 0.180 244 N C 1.524 177.036 175.510 0.004 0.000 1.019 244 N CA 0.976 54.095 53.050 0.116 0.000 0.881 244 N CB -0.122 38.412 38.487 0.079 0.000 0.972 244 N HN 0.377 nan 8.380 nan 0.000 0.435 245 K N -0.814 119.534 120.400 -0.088 0.000 2.243 245 K HA -0.016 4.305 4.320 0.003 0.000 0.201 245 K C 0.136 176.751 176.600 0.026 0.000 1.051 245 K CA 0.629 56.864 56.287 -0.086 0.000 0.970 245 K CB 0.200 32.597 32.500 -0.171 0.000 0.755 245 K HN 0.092 nan 8.250 nan 0.000 0.465 246 H N -0.394 118.587 119.070 -0.148 0.000 2.596 246 H HA 0.215 4.773 4.556 0.002 0.000 0.240 246 H C -2.603 172.671 175.328 -0.090 0.000 1.406 246 H CA -2.656 53.314 56.048 -0.131 0.000 1.504 246 H CB 0.860 30.507 29.762 -0.192 0.000 1.688 246 H HN -0.134 nan 8.280 nan 0.000 0.546 247 P HA -0.179 nan 4.420 nan 0.000 0.216 247 P C 1.028 178.370 177.300 0.071 0.000 1.154 247 P CA 1.216 64.394 63.100 0.130 0.000 0.865 247 P CB 0.514 32.323 31.700 0.181 0.000 0.789 248 E N -0.417 119.769 120.200 -0.023 0.000 2.512 248 E HA 0.083 4.435 4.350 0.003 0.000 0.195 248 E C 1.304 177.819 176.600 -0.141 0.000 1.083 248 E CA 0.228 56.649 56.400 0.035 0.000 0.873 248 E CB -0.791 29.055 29.700 0.243 0.000 0.897 248 E HN 0.211 nan 8.360 nan 0.000 0.514 249 G N 0.961 109.375 108.800 -0.643 0.000 2.651 249 G HA2 0.290 4.252 3.960 0.003 0.000 0.260 249 G HA3 0.290 4.252 3.960 0.003 0.000 0.260 249 G C -0.111 174.923 174.900 0.224 0.000 1.216 249 G CA 0.042 44.934 45.100 -0.345 0.000 0.913 249 G HN 0.185 nan 8.290 nan 0.000 0.535 250 S N -2.168 113.799 115.700 0.445 0.000 2.550 250 S HA 0.671 5.143 4.470 0.003 0.000 0.270 250 S C -0.796 173.981 174.600 0.295 0.000 1.145 250 S CA -0.229 58.189 58.200 0.363 0.000 0.852 250 S CB 1.553 64.820 63.200 0.111 0.000 1.119 250 S HN 1.813 nan 8.310 nan 0.000 0.465 251 V N 0.023 119.980 119.914 0.071 0.000 2.914 251 V HA 0.800 4.922 4.120 0.003 0.000 0.314 251 V C -0.271 175.579 176.094 -0.406 0.000 1.084 251 V CA -0.969 61.289 62.300 -0.070 0.000 0.963 251 V CB 1.530 33.092 31.823 -0.435 0.000 1.025 251 V HN 1.154 nan 8.190 nan 0.000 0.432 252 N N 1.761 120.182 118.700 -0.464 0.000 2.443 252 N HA 0.273 5.014 4.740 0.003 0.000 0.294 252 N C 0.036 175.298 175.510 -0.413 0.000 1.289 252 N CA 0.190 52.570 53.050 -1.116 0.000 0.966 252 N CB 0.169 37.820 38.487 -1.392 0.000 1.122 252 N HN 0.893 nan 8.380 nan 0.000 0.569 253 D N -2.176 117.895 120.400 -0.547 0.000 2.643 253 D HA 0.128 4.770 4.640 0.003 0.000 0.244 253 D C -0.217 175.919 176.300 -0.272 0.000 1.257 253 D CA -0.250 53.547 54.000 -0.338 0.000 0.831 253 D CB -0.258 40.092 40.800 -0.749 0.000 1.043 253 D HN 0.480 nan 8.370 nan 0.000 0.488 254 R N 0.034 120.306 120.500 -0.381 0.000 2.767 254 R HA 0.229 4.571 4.340 0.003 0.000 0.377 254 R C -0.170 175.983 176.300 -0.245 0.000 1.151 254 R CA -0.318 55.583 56.100 -0.332 0.000 1.046 254 R CB -0.048 29.982 30.300 -0.450 0.000 1.404 254 R HN 0.166 nan 8.270 nan 0.000 0.580 255 W N -0.360 120.964 121.300 0.040 0.000 2.907 255 W HA 0.250 4.910 4.660 0.001 0.000 0.271 255 W C 1.372 177.974 176.519 0.139 0.000 1.253 255 W CA 0.427 57.863 57.345 0.153 0.000 1.501 255 W CB 0.512 30.065 29.460 0.156 0.000 1.047 255 W HN 0.331 nan 8.180 nan 0.000 0.610 256 G N 1.238 110.193 108.800 0.259 0.000 2.147 256 G HA2 -0.164 3.797 3.960 0.003 0.000 0.244 256 G HA3 -0.164 3.797 3.960 0.003 0.000 0.244 256 G C -0.117 174.837 174.900 0.091 0.000 1.005 256 G CA 0.271 45.462 45.100 0.151 0.000 0.713 256 G HN 0.476 nan 8.290 nan 0.000 0.515 257 V N -4.712 115.231 119.914 0.049 0.000 3.155 257 V HA 0.873 4.995 4.120 0.003 0.000 0.313 257 V C -0.593 175.296 176.094 -0.343 0.000 1.162 257 V CA -1.314 60.839 62.300 -0.245 0.000 1.048 257 V CB 1.140 32.706 31.823 -0.429 0.000 1.092 257 V HN -0.059 nan 8.190 nan 0.000 0.447 258 P HA -0.103 nan 4.420 nan 0.000 0.216 258 P C 0.258 177.411 177.300 -0.245 0.000 1.153 258 P CA 1.620 64.410 63.100 -0.516 0.000 0.858 258 P CB -0.150 31.067 31.700 -0.804 0.000 0.789 259 H N -0.638 118.268 119.070 -0.275 0.000 2.505 259 H HA 0.371 4.928 4.556 0.002 0.000 0.351 259 H C -0.442 174.913 175.328 0.046 0.000 1.151 259 H CA -0.368 55.637 56.048 -0.072 0.000 1.339 259 H CB 0.342 30.251 29.762 0.245 0.000 1.483 259 H HN 0.092 nan 8.280 nan 0.000 0.558 260 W N 3.597 124.376 121.300 -0.868 0.000 3.319 260 W HA 0.202 4.863 4.660 0.002 0.000 0.300 260 W C -1.392 174.721 176.519 -0.676 0.000 1.244 260 W CA -0.586 56.379 57.345 -0.634 0.000 1.193 260 W CB 0.624 29.887 29.460 -0.328 0.000 1.359 260 W HN 0.448 nan 8.180 nan 0.000 0.568 261 D N 1.100 121.448 120.400 -0.085 0.000 2.422 261 D HA 0.132 4.773 4.640 0.003 0.000 0.218 261 D C 0.038 176.594 176.300 0.427 0.000 1.047 261 D CA 1.112 55.129 54.000 0.029 0.000 0.885 261 D CB 1.008 41.856 40.800 0.081 0.000 1.035 261 D HN 0.239 nan 8.370 nan 0.000 0.502 262 F N -0.543 119.643 119.950 0.394 0.000 2.641 262 F HA 0.512 5.041 4.527 0.002 0.000 0.308 262 F C -0.703 175.098 175.800 0.002 0.000 1.105 262 F CA -1.353 56.825 58.000 0.297 0.000 0.964 262 F CB 1.153 40.234 39.000 0.135 0.000 1.294 262 F HN -0.508 nan 8.300 nan 0.000 0.442 263 K N 0.986 121.400 120.400 0.024 0.000 2.109 263 K HA 0.723 5.045 4.320 0.003 0.000 0.243 263 K C -0.497 176.259 176.600 0.260 0.000 1.006 263 K CA -0.623 55.525 56.287 -0.232 0.000 0.917 263 K CB 1.765 34.003 32.500 -0.436 0.000 1.081 263 K HN 0.907 nan 8.250 nan 0.000 0.468 264 T N -2.462 112.174 114.554 0.137 0.000 2.906 264 T HA 0.755 5.107 4.350 0.003 0.000 0.295 264 T C -1.095 173.816 174.700 0.353 0.000 1.061 264 T CA -1.028 61.275 62.100 0.339 0.000 1.000 264 T CB 1.890 70.883 68.868 0.208 0.000 1.103 264 T HN 0.590 nan 8.240 nan 0.000 0.486 265 A N 1.259 124.392 122.820 0.521 0.000 2.449 265 A HA 0.799 5.120 4.320 0.003 0.000 0.302 265 A C -0.862 177.061 177.584 0.565 0.000 1.048 265 A CA -0.828 51.514 52.037 0.509 0.000 0.708 265 A CB 1.725 21.074 19.000 0.582 0.000 1.274 265 A HN 0.997 nan 8.150 nan 0.000 0.410 266 E N 1.727 122.225 120.200 0.497 0.000 2.216 266 E HA 0.567 4.919 4.350 0.003 0.000 0.260 266 E C -0.673 176.241 176.600 0.524 0.000 0.880 266 E CA -0.463 56.213 56.400 0.460 0.000 0.765 266 E CB 0.625 30.632 29.700 0.512 0.000 1.174 266 E HN 0.648 nan 8.360 nan 0.000 0.417 267 Y N 1.271 121.790 120.300 0.364 0.000 2.753 267 Y HA -0.497 4.055 4.550 0.002 0.000 0.449 267 Y C 1.674 177.729 175.900 0.259 0.000 1.127 267 Y CA 1.853 60.126 58.100 0.288 0.000 2.530 267 Y CB -0.949 37.625 38.460 0.190 0.000 1.155 267 Y HN 0.749 nan 8.280 nan 0.000 0.645 268 H N -0.566 118.776 119.070 0.453 0.000 2.524 268 H HA 0.093 4.651 4.556 0.003 0.000 0.282 268 H C 0.309 175.795 175.328 0.264 0.000 1.016 268 H CA 1.108 57.316 56.048 0.266 0.000 1.270 268 H CB -0.423 29.428 29.762 0.147 0.000 1.394 268 H HN 0.047 nan 8.280 nan 0.000 0.568 269 V N 3.709 123.843 119.914 0.366 0.000 2.446 269 V HA -0.073 4.048 4.120 0.003 0.000 0.276 269 V C 0.555 176.808 176.094 0.265 0.000 1.030 269 V CA -0.001 62.457 62.300 0.262 0.000 1.033 269 V CB 0.104 32.053 31.823 0.211 0.000 0.993 269 V HN 0.578 nan 8.190 nan 0.000 0.477 270 N N 2.536 121.343 118.700 0.177 0.000 2.782 270 N HA -0.249 4.493 4.740 0.003 0.000 0.251 270 N C -0.323 175.217 175.510 0.050 0.000 1.101 270 N CA 0.731 53.841 53.050 0.100 0.000 0.764 270 N CB -1.378 37.160 38.487 0.084 0.000 1.122 270 N HN 0.772 nan 8.380 nan 0.000 0.561 271 Y N 3.232 123.544 120.300 0.019 0.000 2.480 271 Y HA 0.223 4.774 4.550 0.002 0.000 0.341 271 Y C -1.394 174.368 175.900 -0.230 0.000 1.031 271 Y CA -1.277 56.769 58.100 -0.091 0.000 1.295 271 Y CB 0.633 39.069 38.460 -0.040 0.000 1.162 271 Y HN 0.063 nan 8.280 nan 0.000 0.523 272 P HA 0.128 nan 4.420 nan 0.000 0.271 272 P C 0.231 177.373 177.300 -0.264 0.000 1.218 272 P CA -0.031 62.730 63.100 -0.565 0.000 0.780 272 P CB 1.522 32.674 31.700 -0.913 0.000 0.901 273 G N 0.485 109.211 108.800 -0.122 0.000 2.662 273 G HA2 0.026 3.988 3.960 0.003 0.000 0.212 273 G HA3 0.026 3.988 3.960 0.003 0.000 0.212 273 G C 0.242 175.121 174.900 -0.034 0.000 1.141 273 G CA 0.354 45.443 45.100 -0.019 0.000 0.797 273 G HN 0.610 nan 8.290 nan 0.000 0.531 274 D N -1.548 118.799 120.400 -0.088 0.000 2.759 274 D HA 0.274 4.915 4.640 0.003 0.000 0.321 274 D C -0.319 175.916 176.300 -0.108 0.000 1.267 274 D CA -0.823 53.139 54.000 -0.062 0.000 0.933 274 D CB 0.404 41.176 40.800 -0.046 0.000 1.431 274 D HN -0.122 nan 8.370 nan 0.000 0.504 275 L N 1.851 123.036 121.223 -0.064 0.000 2.601 275 L HA 0.126 4.467 4.340 0.003 0.000 0.277 275 L C -0.994 175.774 176.870 -0.170 0.000 1.219 275 L CA -0.518 54.278 54.840 -0.074 0.000 0.915 275 L CB 0.156 42.192 42.059 -0.037 0.000 1.160 275 L HN 0.417 nan 8.230 nan 0.000 0.494 276 P HA 0.082 nan 4.420 nan 0.000 0.238 276 P C 0.931 177.937 177.300 -0.490 0.000 1.183 276 P CA 1.012 63.800 63.100 -0.520 0.000 0.813 276 P CB 0.866 31.964 31.700 -1.004 0.000 0.944 277 G N -0.300 108.307 108.800 -0.323 0.000 2.176 277 G HA2 -0.198 3.763 3.960 0.003 0.000 0.232 277 G HA3 -0.198 3.763 3.960 0.003 0.000 0.232 277 G C -0.084 174.853 174.900 0.061 0.000 0.986 277 G CA 0.216 45.262 45.100 -0.090 0.000 0.643 277 G HN 0.536 nan 8.290 nan 0.000 0.522 278 Y N -1.782 118.639 120.300 0.202 0.000 2.625 278 Y HA 0.849 5.401 4.550 0.003 0.000 0.338 278 Y C -0.192 175.935 175.900 0.379 0.000 1.123 278 Y CA -2.036 56.240 58.100 0.294 0.000 1.046 278 Y CB 0.573 39.277 38.460 0.406 0.000 1.299 278 Y HN 0.125 nan 8.280 nan 0.000 0.464 279 K N 2.637 123.395 120.400 0.597 0.000 2.270 279 K HA 0.398 4.719 4.320 0.003 0.000 0.276 279 K C -1.078 175.972 176.600 0.749 0.000 1.023 279 K CA -0.276 56.322 56.287 0.519 0.000 0.955 279 K CB 0.392 33.140 32.500 0.413 0.000 0.975 279 K HN 0.797 nan 8.250 nan 0.000 0.471 280 W N 1.833 123.351 121.300 0.363 0.000 3.018 280 W HA 0.576 5.238 4.660 0.002 0.000 0.352 280 W C -1.439 175.271 176.519 0.319 0.000 1.230 280 W CA -0.811 56.759 57.345 0.376 0.000 1.162 280 W CB 0.647 30.276 29.460 0.282 0.000 1.483 280 W HN 0.635 nan 8.180 nan 0.000 0.584 281 E N 1.196 121.607 120.200 0.351 0.000 2.291 281 E HA 0.357 4.709 4.350 0.003 0.000 0.276 281 E C -2.277 174.575 176.600 0.420 0.000 0.896 281 E CA -0.614 55.867 56.400 0.135 0.000 0.774 281 E CB 2.566 32.464 29.700 0.328 0.000 1.227 281 E HN 0.291 nan 8.360 nan 0.000 0.413 282 F N 3.431 123.422 119.950 0.069 0.000 2.411 282 F HA 0.467 4.996 4.527 0.003 0.000 0.350 282 F C -0.445 175.490 175.800 0.225 0.000 1.114 282 F CA 0.049 58.225 58.000 0.294 0.000 1.135 282 F CB 1.616 40.798 39.000 0.303 0.000 1.120 282 F HN 0.288 nan 8.300 nan 0.000 0.495 283 T N 6.753 121.115 114.554 -0.319 0.000 2.907 283 T HA 0.829 5.181 4.350 0.003 0.000 0.292 283 T C -1.160 173.126 174.700 -0.691 0.000 1.043 283 T CA -0.625 61.274 62.100 -0.335 0.000 1.003 283 T CB 1.045 70.026 68.868 0.187 0.000 1.084 283 T HN 0.951 nan 8.240 nan 0.000 0.483 284 R N 1.021 121.143 120.500 -0.629 0.000 2.765 284 R HA 0.627 4.969 4.340 0.003 0.000 0.277 284 R C -0.400 175.388 176.300 -0.852 0.000 1.028 284 R CA -1.237 54.217 56.100 -1.075 0.000 0.860 284 R CB 0.180 29.617 30.300 -1.438 0.000 1.270 284 R HN 0.782 nan 8.270 nan 0.000 0.484 285 G N 0.313 108.512 108.800 -1.001 0.000 2.547 285 G HA2 0.399 4.361 3.960 0.003 0.000 0.291 285 G HA3 0.399 4.361 3.960 0.003 0.000 0.291 285 G C 0.620 175.337 174.900 -0.304 0.000 1.211 285 G CA -1.081 43.627 45.100 -0.652 0.000 0.950 285 G HN 0.548 nan 8.290 nan 0.000 0.504 286 I N 0.337 120.792 120.570 -0.192 0.000 2.439 286 I HA 0.024 4.196 4.170 0.003 0.000 0.251 286 I C 1.955 178.039 176.117 -0.055 0.000 1.139 286 I CA 1.101 62.340 61.300 -0.103 0.000 1.438 286 I CB -0.174 37.785 38.000 -0.068 0.000 1.085 286 I HN 0.515 nan 8.210 nan 0.000 0.427 287 G N -0.077 108.689 108.800 -0.057 0.000 2.940 287 G HA2 0.433 4.394 3.960 0.003 0.000 0.164 287 G HA3 0.433 4.394 3.960 0.003 0.000 0.164 287 G C 0.422 175.339 174.900 0.028 0.000 1.326 287 G CA -0.484 44.614 45.100 -0.005 0.000 1.020 287 G HN 0.062 nan 8.290 nan 0.000 0.586 288 L N 0.070 121.283 121.223 -0.017 0.000 2.585 288 L HA 0.284 4.625 4.340 0.003 0.000 0.226 288 L C 1.231 178.082 176.870 -0.031 0.000 1.113 288 L CA 0.209 55.020 54.840 -0.047 0.000 0.876 288 L CB 0.473 42.460 42.059 -0.120 0.000 1.072 288 L HN 0.310 nan 8.230 nan 0.000 0.468 289 S N -1.640 113.998 115.700 -0.104 0.000 2.648 289 S HA 0.505 4.976 4.470 0.003 0.000 0.305 289 S C 0.334 174.715 174.600 -0.364 0.000 1.094 289 S CA -0.562 57.567 58.200 -0.118 0.000 0.983 289 S CB 1.239 64.380 63.200 -0.097 0.000 1.101 289 S HN 0.055 nan 8.310 nan 0.000 0.514 290 F N 1.463 121.135 119.950 -0.463 0.000 2.343 290 F HA 0.344 4.873 4.527 0.003 0.000 0.286 290 F C 1.849 177.462 175.800 -0.312 0.000 1.057 290 F CA 0.490 58.137 58.000 -0.589 0.000 1.365 290 F CB -0.704 37.545 39.000 -1.252 0.000 1.114 290 F HN 0.671 nan 8.300 nan 0.000 0.545 291 G N -1.137 107.640 108.800 -0.039 0.000 2.539 291 G HA2 0.094 4.056 3.960 0.003 0.000 0.258 291 G HA3 0.094 4.056 3.960 0.003 0.000 0.258 291 G C -1.239 173.746 174.900 0.141 0.000 1.202 291 G CA -0.364 44.817 45.100 0.136 0.000 0.851 291 G HN 0.141 nan 8.290 nan 0.000 0.556 292 Y N 1.621 121.980 120.300 0.098 0.000 2.802 292 Y HA 0.043 4.594 4.550 0.002 0.000 0.333 292 Y C 0.160 176.080 175.900 0.033 0.000 1.244 292 Y CA -0.238 57.893 58.100 0.051 0.000 1.558 292 Y CB 0.327 38.838 38.460 0.085 0.000 1.233 292 Y HN 0.432 nan 8.280 nan 0.000 0.547 293 N N 5.972 124.378 118.700 -0.489 0.000 2.524 293 N HA 0.177 4.919 4.740 0.003 0.000 0.261 293 N C 0.656 175.683 175.510 -0.806 0.000 0.998 293 N CA -0.744 51.952 53.050 -0.591 0.000 0.915 293 N CB 0.676 38.925 38.487 -0.395 0.000 1.187 293 N HN 0.796 nan 8.380 nan 0.000 0.507 294 R N 2.468 122.407 120.500 -0.936 0.000 2.241 294 R HA -0.023 4.318 4.340 0.003 0.000 0.224 294 R C -0.144 175.992 176.300 -0.273 0.000 1.101 294 R CA 0.866 56.657 56.100 -0.516 0.000 0.995 294 R CB -0.138 30.052 30.300 -0.184 0.000 0.870 294 R HN 0.325 nan 8.270 nan 0.000 0.463 295 N N 1.154 119.614 118.700 -0.401 0.000 2.515 295 N HA -0.008 4.733 4.740 0.003 0.000 0.185 295 N C -0.342 174.987 175.510 -0.302 0.000 1.109 295 N CA 0.516 53.344 53.050 -0.371 0.000 0.903 295 N CB 0.209 38.317 38.487 -0.632 0.000 0.969 295 N HN 0.481 nan 8.380 nan 0.000 0.450 296 E N -0.148 119.891 120.200 -0.269 0.000 2.301 296 E HA 0.488 4.840 4.350 0.003 0.000 0.275 296 E C 0.347 177.010 176.600 0.105 0.000 1.030 296 E CA -0.487 55.851 56.400 -0.104 0.000 0.852 296 E CB 1.420 31.045 29.700 -0.124 0.000 1.060 296 E HN 0.121 nan 8.360 nan 0.000 0.401 297 G N 1.807 110.788 108.800 0.302 0.000 3.108 297 G HA2 0.280 4.242 3.960 0.003 0.000 0.268 297 G HA3 0.280 4.242 3.960 0.003 0.000 0.268 297 G C -1.955 172.980 174.900 0.058 0.000 1.361 297 G CA -1.059 44.108 45.100 0.111 0.000 1.047 297 G HN 0.284 nan 8.290 nan 0.000 0.540 298 P HA -0.117 nan 4.420 nan 0.000 0.218 298 P C 0.895 178.143 177.300 -0.087 0.000 1.148 298 P CA 1.356 64.436 63.100 -0.032 0.000 0.822 298 P CB 0.191 31.871 31.700 -0.033 0.000 0.784 299 E N -0.686 119.405 120.200 -0.183 0.000 2.333 299 E HA -0.176 4.175 4.350 0.003 0.000 0.198 299 E C 1.168 177.552 176.600 -0.360 0.000 1.007 299 E CA 1.141 57.364 56.400 -0.295 0.000 0.845 299 E CB -1.278 28.175 29.700 -0.412 0.000 0.766 299 E HN 0.595 nan 8.360 nan 0.000 0.507 300 H N -1.187 117.855 119.070 -0.046 0.000 2.586 300 H HA 0.353 4.911 4.556 0.003 0.000 0.273 300 H C 0.041 175.347 175.328 -0.037 0.000 0.997 300 H CA -0.163 55.855 56.048 -0.050 0.000 1.177 300 H CB 0.216 29.932 29.762 -0.077 0.000 1.471 300 H HN 0.038 nan 8.280 nan 0.000 0.538 301 M N 0.829 120.450 119.600 0.036 0.000 2.598 301 M HA 0.328 4.810 4.480 0.003 0.000 0.317 301 M C -0.655 175.636 176.300 -0.016 0.000 1.179 301 M CA -0.795 54.512 55.300 0.013 0.000 0.936 301 M CB 2.596 35.198 32.600 0.003 0.000 1.713 301 M HN -0.004 nan 8.290 nan 0.000 0.460 302 L N 1.233 122.441 121.223 -0.025 0.000 2.439 302 L HA 0.259 4.601 4.340 0.003 0.000 0.269 302 L C 0.614 177.439 176.870 -0.075 0.000 1.179 302 L CA -0.313 54.496 54.840 -0.051 0.000 0.828 302 L CB 0.943 42.965 42.059 -0.061 0.000 1.106 302 L HN 0.819 nan 8.230 nan 0.000 0.467 303 S N 0.897 116.535 115.700 -0.103 0.000 2.669 303 S HA 0.250 4.722 4.470 0.003 0.000 0.270 303 S C 1.101 175.601 174.600 -0.166 0.000 1.225 303 S CA -0.986 57.142 58.200 -0.119 0.000 0.991 303 S CB 1.641 64.765 63.200 -0.127 0.000 0.987 303 S HN 0.323 nan 8.310 nan 0.000 0.552 304 V N 1.586 121.406 119.914 -0.156 0.000 2.282 304 V HA -0.214 3.907 4.120 0.003 0.000 0.249 304 V C 2.639 178.538 176.094 -0.324 0.000 1.057 304 V CA 2.525 64.713 62.300 -0.186 0.000 1.032 304 V CB -1.396 30.353 31.823 -0.123 0.000 0.645 304 V HN 0.885 nan 8.190 nan 0.000 0.447 305 E N 0.058 120.034 120.200 -0.373 0.000 2.070 305 E HA -0.271 4.080 4.350 0.003 0.000 0.197 305 E C 2.272 178.333 176.600 -0.899 0.000 1.004 305 E CA 1.700 57.701 56.400 -0.665 0.000 0.805 305 E CB -0.386 28.970 29.700 -0.573 0.000 0.744 305 E HN 0.692 nan 8.360 nan 0.000 0.451 306 Q N -0.199 119.283 119.800 -0.530 0.000 2.167 306 Q HA -0.054 4.287 4.340 0.003 0.000 0.202 306 Q C 2.274 178.110 176.000 -0.273 0.000 0.970 306 Q CA 0.778 56.376 55.803 -0.342 0.000 0.855 306 Q CB -0.093 28.542 28.738 -0.170 0.000 0.911 306 Q HN 0.288 nan 8.270 nan 0.000 0.438 307 L N -0.234 120.818 121.223 -0.286 0.000 2.046 307 L HA -0.179 4.163 4.340 0.003 0.000 0.208 307 L C 2.294 178.945 176.870 -0.366 0.000 1.077 307 L CA 0.762 55.447 54.840 -0.259 0.000 0.747 307 L CB -0.378 41.538 42.059 -0.239 0.000 0.896 307 L HN 0.108 nan 8.230 nan 0.000 0.432 308 V N -0.867 118.730 119.914 -0.528 0.000 2.295 308 V HA -0.338 3.784 4.120 0.003 0.000 0.246 308 V C 2.181 177.982 176.094 -0.488 0.000 1.049 308 V CA 1.843 63.683 62.300 -0.767 0.000 1.024 308 V CB -0.716 30.428 31.823 -1.132 0.000 0.648 308 V HN 0.375 nan 8.190 nan 0.000 0.447 309 Y N 0.234 120.271 120.300 -0.438 0.000 2.207 309 Y HA -0.262 4.289 4.550 0.003 0.000 0.287 309 Y C 2.849 178.602 175.900 -0.244 0.000 1.156 309 Y CA 1.146 59.059 58.100 -0.312 0.000 1.182 309 Y CB -0.546 37.781 38.460 -0.222 0.000 0.979 309 Y HN 0.272 nan 8.280 nan 0.000 0.521 310 T N 0.846 115.360 114.554 -0.067 0.000 2.643 310 T HA -0.213 4.138 4.350 0.003 0.000 0.264 310 T C 1.885 176.544 174.700 -0.068 0.000 1.045 310 T CA 1.390 63.456 62.100 -0.057 0.000 1.155 310 T CB -0.673 68.186 68.868 -0.016 0.000 0.863 310 T HN 0.176 nan 8.240 nan 0.000 0.420 311 L N 1.458 122.585 121.223 -0.160 0.000 2.043 311 L HA -0.096 4.246 4.340 0.003 0.000 0.212 311 L C 2.397 179.174 176.870 -0.154 0.000 1.075 311 L CA 1.590 56.318 54.840 -0.187 0.000 0.752 311 L CB -0.794 41.058 42.059 -0.345 0.000 0.891 311 L HN 0.094 nan 8.230 nan 0.000 0.432 312 V N -0.233 119.569 119.914 -0.186 0.000 2.295 312 V HA -0.315 3.807 4.120 0.003 0.000 0.246 312 V C 2.319 178.374 176.094 -0.065 0.000 1.049 312 V CA 2.036 64.260 62.300 -0.127 0.000 1.024 312 V CB -0.775 30.953 31.823 -0.159 0.000 0.648 312 V HN 0.580 nan 8.190 nan 0.000 0.447 313 D N -0.203 120.169 120.400 -0.047 0.000 2.084 313 D HA -0.165 4.476 4.640 0.003 0.000 0.194 313 D C 2.067 178.414 176.300 0.078 0.000 0.990 313 D CA 1.585 55.596 54.000 0.017 0.000 0.826 313 D CB -0.076 40.747 40.800 0.038 0.000 0.971 313 D HN 0.163 nan 8.370 nan 0.000 0.453 314 V N -0.106 119.848 119.914 0.067 0.000 2.282 314 V HA -0.251 3.870 4.120 0.003 0.000 0.249 314 V C 2.539 178.596 176.094 -0.063 0.000 1.057 314 V CA 1.491 63.805 62.300 0.023 0.000 1.032 314 V CB -0.468 31.326 31.823 -0.048 0.000 0.645 314 V HN 0.196 nan 8.190 nan 0.000 0.447 315 V N 0.813 120.684 119.914 -0.072 0.000 2.427 315 V HA -0.195 3.927 4.120 0.003 0.000 0.248 315 V C 2.601 178.701 176.094 0.009 0.000 1.051 315 V CA 2.131 64.390 62.300 -0.069 0.000 1.048 315 V CB -0.692 31.086 31.823 -0.075 0.000 0.666 315 V HN 0.776 nan 8.190 nan 0.000 0.456 316 S N -0.404 115.324 115.700 0.047 0.000 2.515 316 S HA -0.094 4.377 4.470 0.003 0.000 0.231 316 S C 1.574 176.258 174.600 0.140 0.000 0.987 316 S CA 0.850 59.114 58.200 0.107 0.000 0.936 316 S CB -0.307 62.953 63.200 0.099 0.000 0.766 316 S HN 0.640 nan 8.310 nan 0.000 0.528 317 K N 0.391 120.882 120.400 0.152 0.000 2.397 317 K HA 0.358 4.680 4.320 0.003 0.000 0.202 317 K C 1.040 177.824 176.600 0.307 0.000 1.022 317 K CA 0.318 56.739 56.287 0.223 0.000 1.141 317 K CB 0.313 32.989 32.500 0.293 0.000 0.857 317 K HN 0.467 nan 8.250 nan 0.000 0.514 318 G N 0.640 109.528 108.800 0.147 0.000 2.157 318 G HA2 -0.233 3.729 3.960 0.003 0.000 0.248 318 G HA3 -0.233 3.729 3.960 0.003 0.000 0.248 318 G C 0.345 175.131 174.900 -0.191 0.000 0.979 318 G CA -0.128 45.018 45.100 0.077 0.000 0.650 318 G HN 0.498 nan 8.290 nan 0.000 0.529 319 G N -0.835 107.618 108.800 -0.577 0.000 2.613 319 G HA2 0.612 4.574 3.960 0.003 0.000 0.303 319 G HA3 0.612 4.574 3.960 0.003 0.000 0.303 319 G C -0.476 174.030 174.900 -0.656 0.000 1.312 319 G CA -0.538 43.833 45.100 -1.215 0.000 1.036 319 G HN 0.250 nan 8.290 nan 0.000 0.513 320 N N -1.361 116.984 118.700 -0.592 0.000 2.404 320 N HA 0.519 5.260 4.740 0.003 0.000 0.297 320 N C -1.157 174.246 175.510 -0.179 0.000 1.163 320 N CA -0.617 52.227 53.050 -0.344 0.000 0.864 320 N CB 2.098 40.326 38.487 -0.431 0.000 1.247 320 N HN 0.348 nan 8.380 nan 0.000 0.510 321 L N 1.508 122.720 121.223 -0.018 0.000 2.272 321 L HA 0.521 4.863 4.340 0.003 0.000 0.289 321 L C -1.278 175.635 176.870 0.071 0.000 1.032 321 L CA -0.637 54.259 54.840 0.093 0.000 0.810 321 L CB 0.707 42.837 42.059 0.118 0.000 1.205 321 L HN 0.404 nan 8.230 nan 0.000 0.422 322 L N 6.393 127.600 121.223 -0.027 0.000 2.335 322 L HA 0.486 4.827 4.340 0.003 0.000 0.268 322 L C -1.146 175.639 176.870 -0.142 0.000 1.037 322 L CA -0.297 54.432 54.840 -0.185 0.000 0.895 322 L CB 0.909 42.804 42.059 -0.273 0.000 1.266 322 L HN 0.694 nan 8.230 nan 0.000 0.439 323 L N 4.397 125.590 121.223 -0.050 0.000 2.281 323 L HA 0.429 4.771 4.340 0.003 0.000 0.285 323 L C 0.004 176.854 176.870 -0.034 0.000 1.074 323 L CA 0.185 55.014 54.840 -0.019 0.000 0.817 323 L CB 0.837 42.986 42.059 0.150 0.000 1.168 323 L HN 0.723 nan 8.230 nan 0.000 0.434 324 N N 3.367 122.043 118.700 -0.041 0.000 2.514 324 N HA 0.422 5.164 4.740 0.003 0.000 0.277 324 N C -1.275 174.170 175.510 -0.108 0.000 1.126 324 N CA -0.375 52.667 53.050 -0.013 0.000 0.978 324 N CB 1.088 39.518 38.487 -0.094 0.000 1.106 324 N HN 0.422 nan 8.380 nan 0.000 0.461 325 V N 1.691 121.543 119.914 -0.103 0.000 2.513 325 V HA 0.659 4.781 4.120 0.003 0.000 0.299 325 V C 0.550 176.580 176.094 -0.107 0.000 1.035 325 V CA -0.774 61.448 62.300 -0.129 0.000 0.889 325 V CB 1.629 33.345 31.823 -0.179 0.000 0.988 325 V HN 0.834 nan 8.190 nan 0.000 0.440 326 G N 5.348 114.106 108.800 -0.069 0.000 2.788 326 G HA2 0.620 4.582 3.960 0.003 0.000 0.327 326 G HA3 0.620 4.582 3.960 0.003 0.000 0.327 326 G C -2.967 171.932 174.900 -0.002 0.000 1.249 326 G CA -1.329 43.788 45.100 0.028 0.000 1.063 326 G HN 0.484 nan 8.290 nan 0.000 0.497 327 P HA 0.180 nan 4.420 nan 0.000 0.272 327 P C 0.194 177.469 177.300 -0.041 0.000 1.240 327 P CA -0.220 62.736 63.100 -0.240 0.000 0.791 327 P CB 1.126 32.450 31.700 -0.627 0.000 0.978 328 K N 0.284 120.603 120.400 -0.134 0.000 2.102 328 K HA 0.280 4.602 4.320 0.003 0.000 0.244 328 K C 1.831 178.639 176.600 0.347 0.000 1.021 328 K CA -0.244 55.975 56.287 -0.113 0.000 0.913 328 K CB 0.033 32.367 32.500 -0.276 0.000 1.062 328 K HN 0.496 nan 8.250 nan 0.000 0.485 329 G N 1.179 110.173 108.800 0.324 0.000 2.462 329 G HA2 -0.250 3.711 3.960 0.003 0.000 0.220 329 G HA3 -0.250 3.711 3.960 0.003 0.000 0.220 329 G C 0.851 176.029 174.900 0.462 0.000 1.121 329 G CA 1.091 46.477 45.100 0.478 0.000 0.758 329 G HN 0.804 nan 8.290 nan 0.000 0.559 330 D N -0.812 119.772 120.400 0.308 0.000 2.349 330 D HA 0.213 4.855 4.640 0.003 0.000 0.224 330 D C 1.684 178.175 176.300 0.319 0.000 1.029 330 D CA 0.655 54.799 54.000 0.240 0.000 0.879 330 D CB -0.525 40.369 40.800 0.157 0.000 0.906 330 D HN 0.491 nan 8.370 nan 0.000 0.528 331 G N -0.123 108.961 108.800 0.473 0.000 2.157 331 G HA2 -0.229 3.733 3.960 0.003 0.000 0.239 331 G HA3 -0.229 3.733 3.960 0.003 0.000 0.239 331 G C 0.373 175.566 174.900 0.488 0.000 0.982 331 G CA 0.392 45.777 45.100 0.474 0.000 0.650 331 G HN 0.786 nan 8.290 nan 0.000 0.527 332 T N -1.101 113.627 114.554 0.289 0.000 2.943 332 T HA 0.757 5.109 4.350 0.003 0.000 0.284 332 T C 0.226 174.952 174.700 0.044 0.000 1.015 332 T CA -0.881 61.343 62.100 0.205 0.000 1.042 332 T CB 2.424 71.348 68.868 0.094 0.000 1.055 332 T HN 0.432 nan 8.240 nan 0.000 0.500 333 I N 2.747 123.300 120.570 -0.028 0.000 2.321 333 I HA 0.317 4.488 4.170 0.003 0.000 0.291 333 I C -2.248 173.801 176.117 -0.114 0.000 0.998 333 I CA -2.734 58.462 61.300 -0.173 0.000 1.227 333 I CB 1.666 39.488 38.000 -0.296 0.000 1.368 333 I HN 0.443 nan 8.210 nan 0.000 0.466 334 P HA -0.027 nan 4.420 nan 0.000 0.262 334 P C 0.173 177.459 177.300 -0.023 0.000 1.182 334 P CA 0.057 63.119 63.100 -0.064 0.000 0.761 334 P CB 0.533 32.227 31.700 -0.011 0.000 0.795 335 D N 2.206 122.603 120.400 -0.004 0.000 2.149 335 D HA -0.177 4.464 4.640 0.003 0.000 0.194 335 D C 1.870 178.174 176.300 0.006 0.000 1.001 335 D CA 1.451 55.452 54.000 0.002 0.000 0.849 335 D CB -0.224 40.583 40.800 0.011 0.000 0.939 335 D HN 0.383 nan 8.370 nan 0.000 0.449 336 L N 0.463 121.697 121.223 0.019 0.000 2.079 336 L HA -0.232 4.110 4.340 0.003 0.000 0.210 336 L C 2.617 179.490 176.870 0.006 0.000 1.081 336 L CA 1.251 56.101 54.840 0.016 0.000 0.752 336 L CB -0.297 41.781 42.059 0.031 0.000 0.896 336 L HN 0.069 nan 8.230 nan 0.000 0.433 337 Q N -0.411 119.390 119.800 0.002 0.000 2.049 337 Q HA -0.221 4.120 4.340 0.003 0.000 0.198 337 Q C 2.224 178.220 176.000 -0.007 0.000 0.971 337 Q CA 1.228 57.025 55.803 -0.010 0.000 0.833 337 Q CB -0.087 28.635 28.738 -0.026 0.000 0.896 337 Q HN 0.339 nan 8.270 nan 0.000 0.434 338 K N 1.320 121.710 120.400 -0.015 0.000 2.044 338 K HA -0.258 4.064 4.320 0.003 0.000 0.210 338 K C 2.055 178.660 176.600 0.007 0.000 1.049 338 K CA 1.890 58.172 56.287 -0.009 0.000 0.927 338 K CB -0.038 32.448 32.500 -0.024 0.000 0.713 338 K HN 0.313 nan 8.250 nan 0.000 0.443 339 E N 0.175 120.377 120.200 0.004 0.000 2.110 339 E HA -0.234 4.117 4.350 0.003 0.000 0.193 339 E C 1.994 178.598 176.600 0.006 0.000 0.988 339 E CA 0.959 57.363 56.400 0.007 0.000 0.804 339 E CB -0.152 29.550 29.700 0.003 0.000 0.745 339 E HN 0.274 nan 8.360 nan 0.000 0.458 340 R N 0.535 121.035 120.500 -0.000 0.000 2.075 340 R HA 0.006 4.347 4.340 0.003 0.000 0.232 340 R C 2.631 178.939 176.300 0.012 0.000 1.126 340 R CA 1.381 57.474 56.100 -0.011 0.000 0.963 340 R CB -0.349 29.936 30.300 -0.025 0.000 0.858 340 R HN 0.222 nan 8.270 nan 0.000 0.435 341 L N 0.613 121.862 121.223 0.044 0.000 2.012 341 L HA -0.236 4.106 4.340 0.003 0.000 0.210 341 L C 2.367 179.301 176.870 0.107 0.000 1.073 341 L CA 1.437 56.339 54.840 0.104 0.000 0.748 341 L CB -0.487 41.649 42.059 0.129 0.000 0.891 341 L HN 0.238 nan 8.230 nan 0.000 0.431 342 L N -0.678 120.590 121.223 0.074 0.000 2.083 342 L HA -0.131 4.211 4.340 0.003 0.000 0.209 342 L C 2.643 179.556 176.870 0.072 0.000 1.083 342 L CA 1.233 56.116 54.840 0.072 0.000 0.752 342 L CB -1.045 41.042 42.059 0.046 0.000 0.899 342 L HN 0.327 nan 8.230 nan 0.000 0.433 343 G N 0.088 108.918 108.800 0.049 0.000 2.402 343 G HA2 -0.260 3.701 3.960 0.003 0.000 0.216 343 G HA3 -0.260 3.701 3.960 0.003 0.000 0.216 343 G C 1.554 176.496 174.900 0.070 0.000 1.162 343 G CA 0.573 45.700 45.100 0.045 0.000 0.777 343 G HN 0.201 nan 8.290 nan 0.000 0.539 344 L N 1.705 122.952 121.223 0.039 0.000 2.017 344 L HA 0.163 4.505 4.340 0.003 0.000 0.208 344 L C 2.783 179.738 176.870 0.142 0.000 1.073 344 L CA 2.354 57.207 54.840 0.022 0.000 0.745 344 L CB -1.129 40.874 42.059 -0.093 0.000 0.894 344 L HN 0.161 nan 8.230 nan 0.000 0.432 345 G N -1.223 107.674 108.800 0.161 0.000 2.442 345 G HA2 -0.275 3.686 3.960 0.003 0.000 0.219 345 G HA3 -0.275 3.686 3.960 0.003 0.000 0.219 345 G C 1.485 176.490 174.900 0.175 0.000 1.141 345 G CA 0.887 46.106 45.100 0.198 0.000 0.763 345 G HN 0.536 nan 8.290 nan 0.000 0.554 346 E N -0.914 119.379 120.200 0.155 0.000 2.047 346 E HA -0.122 4.229 4.350 0.003 0.000 0.191 346 E C 2.036 178.744 176.600 0.180 0.000 0.987 346 E CA 0.743 57.224 56.400 0.135 0.000 0.799 346 E CB -0.230 29.537 29.700 0.113 0.000 0.752 346 E HN 0.637 nan 8.360 nan 0.000 0.449 347 W N 1.274 122.606 121.300 0.055 0.000 2.363 347 W HA -0.143 4.518 4.660 0.002 0.000 0.296 347 W C 1.659 178.254 176.519 0.127 0.000 1.212 347 W CA 1.168 58.584 57.345 0.120 0.000 1.260 347 W CB -0.099 29.397 29.460 0.059 0.000 1.131 347 W HN -0.017 nan 8.180 nan 0.000 0.530 348 L N 0.278 121.687 121.223 0.311 0.000 2.141 348 L HA -0.143 4.198 4.340 0.003 0.000 0.209 348 L C 2.691 179.592 176.870 0.051 0.000 1.094 348 L CA 1.244 56.172 54.840 0.146 0.000 0.763 348 L CB -0.726 41.487 42.059 0.257 0.000 0.908 348 L HN -0.092 nan 8.230 nan 0.000 0.437 349 R N -0.162 120.374 120.500 0.061 0.000 2.120 349 R HA -0.187 4.155 4.340 0.003 0.000 0.234 349 R C 2.248 178.493 176.300 -0.092 0.000 1.123 349 R CA 1.296 57.409 56.100 0.021 0.000 0.975 349 R CB -0.013 30.302 30.300 0.025 0.000 0.866 349 R HN 0.256 nan 8.270 nan 0.000 0.446 350 K N -0.961 119.302 120.400 -0.229 0.000 2.128 350 K HA -0.054 4.268 4.320 0.003 0.000 0.202 350 K C 0.629 176.827 176.600 -0.670 0.000 1.050 350 K CA 0.955 56.955 56.287 -0.478 0.000 0.966 350 K CB 0.332 32.461 32.500 -0.618 0.000 0.759 350 K HN 0.106 nan 8.250 nan 0.000 0.454 351 Y N -0.844 119.097 120.300 -0.598 0.000 2.481 351 Y HA 0.268 4.820 4.550 0.002 0.000 0.247 351 Y C 1.674 177.178 175.900 -0.659 0.000 1.151 351 Y CA -0.124 57.471 58.100 -0.841 0.000 1.238 351 Y CB 0.469 37.934 38.460 -1.659 0.000 1.179 351 Y HN 0.124 nan 8.280 nan 0.000 0.524 352 G N 0.467 109.124 108.800 -0.238 0.000 2.545 352 G HA2 -0.401 3.561 3.960 0.003 0.000 0.222 352 G HA3 -0.401 3.561 3.960 0.003 0.000 0.222 352 G C 1.252 176.132 174.900 -0.032 0.000 1.126 352 G CA 1.827 46.891 45.100 -0.060 0.000 0.754 352 G HN 0.378 nan 8.290 nan 0.000 0.583 353 D N 0.072 120.469 120.400 -0.004 0.000 2.265 353 D HA 0.105 4.747 4.640 0.003 0.000 0.208 353 D C 2.505 178.548 176.300 -0.428 0.000 0.977 353 D CA 1.082 55.076 54.000 -0.009 0.000 0.871 353 D CB -0.097 40.831 40.800 0.213 0.000 0.925 353 D HN 0.361 nan 8.370 nan 0.000 0.485 354 A N -0.639 121.694 122.820 -0.811 0.000 2.275 354 A HA 0.127 4.449 4.320 0.003 0.000 0.212 354 A C 1.482 178.694 177.584 -0.619 0.000 1.201 354 A CA 0.178 51.373 52.037 -1.403 0.000 0.843 354 A CB 0.120 18.319 19.000 -1.335 0.000 0.873 354 A HN 0.143 nan 8.150 nan 0.000 0.492 355 I N -2.194 118.133 120.570 -0.404 0.000 3.632 355 I HA 0.142 4.314 4.170 0.003 0.000 0.246 355 I C 0.409 176.424 176.117 -0.169 0.000 1.125 355 I CA 0.014 61.142 61.300 -0.287 0.000 1.519 355 I CB -1.393 36.366 38.000 -0.402 0.000 1.555 355 I HN 0.248 nan 8.210 nan 0.000 0.452 356 Y N 1.844 122.134 120.300 -0.017 0.000 2.702 356 Y HA 0.261 4.812 4.550 0.002 0.000 0.336 356 Y C 1.704 177.622 175.900 0.030 0.000 1.235 356 Y CA 0.835 58.951 58.100 0.026 0.000 1.492 356 Y CB 0.014 38.501 38.460 0.046 0.000 1.308 356 Y HN 0.514 nan 8.280 nan 0.000 0.589 357 G N 1.327 110.261 108.800 0.222 0.000 2.186 357 G HA2 -0.337 3.625 3.960 0.003 0.000 0.266 357 G HA3 -0.337 3.625 3.960 0.003 0.000 0.266 357 G C 0.207 175.185 174.900 0.130 0.000 0.982 357 G CA 0.505 45.697 45.100 0.154 0.000 0.670 357 G HN 0.888 nan 8.290 nan 0.000 0.533 358 T N -1.916 112.705 114.554 0.111 0.000 2.847 358 T HA 0.722 5.073 4.350 0.003 0.000 0.279 358 T C 0.354 175.119 174.700 0.108 0.000 0.984 358 T CA 0.262 62.437 62.100 0.125 0.000 0.988 358 T CB 2.096 71.032 68.868 0.112 0.000 1.040 358 T HN 0.406 nan 8.240 nan 0.000 0.528 359 S N -0.111 115.669 115.700 0.132 0.000 2.677 359 S HA 0.682 5.153 4.470 0.003 0.000 0.304 359 S C 0.288 174.980 174.600 0.154 0.000 1.108 359 S CA -0.780 57.493 58.200 0.122 0.000 0.944 359 S CB 1.523 64.795 63.200 0.121 0.000 1.127 359 S HN 1.001 nan 8.310 nan 0.000 0.511 360 V N -0.010 119.991 119.914 0.146 0.000 3.133 360 V HA 0.571 4.692 4.120 0.003 0.000 0.305 360 V C -0.114 176.130 176.094 0.250 0.000 1.084 360 V CA -0.360 62.049 62.300 0.182 0.000 1.089 360 V CB 0.466 32.368 31.823 0.132 0.000 1.073 360 V HN 0.897 nan 8.190 nan 0.000 0.477 361 W N 1.144 122.472 121.300 0.047 0.000 2.879 361 W HA 0.482 5.143 4.660 0.002 0.000 0.491 361 W C 1.633 178.131 176.519 -0.034 0.000 1.615 361 W CA -0.316 57.027 57.345 -0.003 0.000 1.532 361 W CB 1.046 30.489 29.460 -0.027 0.000 2.340 361 W HN 0.780 nan 8.180 nan 0.000 0.706 362 E N 0.306 119.996 120.200 -0.850 0.000 2.150 362 E HA -0.107 4.245 4.350 0.003 0.000 0.193 362 E C 0.199 176.514 176.600 -0.475 0.000 0.985 362 E CA 1.050 57.014 56.400 -0.727 0.000 0.814 362 E CB 0.007 29.053 29.700 -1.090 0.000 0.752 362 E HN 0.222 nan 8.360 nan 0.000 0.466 363 R N -0.505 119.719 120.500 -0.460 0.000 2.771 363 R HA 0.371 4.713 4.340 0.003 0.000 0.274 363 R C 0.682 177.082 176.300 0.167 0.000 0.987 363 R CA -0.433 55.578 56.100 -0.149 0.000 0.908 363 R CB 0.676 30.857 30.300 -0.199 0.000 1.213 363 R HN 0.071 nan 8.270 nan 0.000 0.468 364 C N -1.652 117.778 119.300 0.215 0.000 2.551 364 C HA 0.475 4.937 4.460 0.003 0.000 0.277 364 C C 0.484 175.708 174.990 0.389 0.000 1.349 364 C CA -0.201 59.000 59.018 0.304 0.000 1.750 364 C CB -0.876 26.958 27.740 0.157 0.000 2.058 364 C HN 0.640 nan 8.230 nan 0.000 0.518 365 C N 0.926 120.438 119.300 0.355 0.000 2.994 365 C HA 0.947 5.409 4.460 0.003 0.000 0.304 365 C C 0.176 175.339 174.990 0.289 0.000 1.273 365 C CA 0.278 59.426 59.018 0.217 0.000 1.537 365 C CB 0.955 28.741 27.740 0.075 0.000 2.001 365 C HN 0.927 nan 8.230 nan 0.000 0.471 366 A N 1.331 124.196 122.820 0.075 0.000 2.536 366 A HA 0.970 5.291 4.320 0.003 0.000 0.293 366 A C -1.755 175.770 177.584 -0.098 0.000 1.119 366 A CA -0.661 51.418 52.037 0.070 0.000 0.654 366 A CB 1.419 20.564 19.000 0.242 0.000 1.291 366 A HN 1.046 nan 8.150 nan 0.000 0.439 367 K N -0.718 119.637 120.400 -0.075 0.000 2.536 367 K HA 0.742 5.064 4.320 0.003 0.000 0.269 367 K C -0.490 176.070 176.600 -0.065 0.000 0.965 367 K CA -0.169 56.053 56.287 -0.108 0.000 0.860 367 K CB 1.633 34.094 32.500 -0.066 0.000 1.423 367 K HN 0.975 nan 8.250 nan 0.000 0.438 368 T N -1.983 112.543 114.554 -0.046 0.000 2.874 368 T HA 0.148 4.499 4.350 0.003 0.000 0.281 368 T C 1.008 175.727 174.700 0.032 0.000 0.994 368 T CA -0.533 61.584 62.100 0.029 0.000 1.015 368 T CB 1.229 70.159 68.868 0.105 0.000 1.028 368 T HN 0.744 nan 8.240 nan 0.000 0.523 369 E N 0.651 120.879 120.200 0.047 0.000 2.233 369 E HA -0.210 4.141 4.350 0.003 0.000 0.199 369 E C 0.656 177.273 176.600 0.028 0.000 1.004 369 E CA 1.610 58.033 56.400 0.037 0.000 0.819 369 E CB -0.040 29.685 29.700 0.043 0.000 0.738 369 E HN 0.839 nan 8.360 nan 0.000 0.478 370 D N -2.019 118.400 120.400 0.032 0.000 2.559 370 D HA 0.139 4.780 4.640 0.003 0.000 0.234 370 D C 0.813 177.122 176.300 0.015 0.000 1.226 370 D CA 0.324 54.338 54.000 0.023 0.000 0.830 370 D CB 0.436 41.253 40.800 0.027 0.000 1.028 370 D HN 0.135 nan 8.370 nan 0.000 0.492 371 G N -0.204 108.600 108.800 0.007 0.000 2.141 371 G HA2 -0.260 3.701 3.960 0.003 0.000 0.242 371 G HA3 -0.260 3.701 3.960 0.003 0.000 0.242 371 G C 0.291 175.175 174.900 -0.026 0.000 0.982 371 G CA 0.228 45.322 45.100 -0.011 0.000 0.662 371 G HN 0.434 nan 8.290 nan 0.000 0.527 372 T N 2.150 116.696 114.554 -0.013 0.000 2.814 372 T HA 0.437 4.789 4.350 0.003 0.000 0.297 372 T C 0.300 174.929 174.700 -0.117 0.000 0.956 372 T CA -0.169 61.911 62.100 -0.033 0.000 1.123 372 T CB 1.428 70.339 68.868 0.071 0.000 0.902 372 T HN 0.256 nan 8.240 nan 0.000 0.528 373 E N 2.596 122.689 120.200 -0.180 0.000 2.354 373 E HA 0.323 4.674 4.350 0.003 0.000 0.269 373 E C -0.142 176.241 176.600 -0.362 0.000 1.036 373 E CA -0.053 56.205 56.400 -0.237 0.000 0.876 373 E CB 1.206 30.772 29.700 -0.224 0.000 1.009 373 E HN 0.524 nan 8.360 nan 0.000 0.416 374 I N 2.975 123.290 120.570 -0.426 0.000 2.545 374 I HA 0.333 4.505 4.170 0.003 0.000 0.292 374 I C -0.002 175.748 176.117 -0.611 0.000 1.040 374 I CA -0.860 60.046 61.300 -0.656 0.000 1.068 374 I CB 1.501 38.968 38.000 -0.888 0.000 1.251 374 I HN 0.051 nan 8.210 nan 0.000 0.424 375 R N 4.944 125.067 120.500 -0.628 0.000 2.686 375 R HA 0.619 4.961 4.340 0.003 0.000 0.286 375 R C -1.443 174.538 176.300 -0.531 0.000 0.969 375 R CA -0.819 55.017 56.100 -0.441 0.000 0.898 375 R CB 1.942 32.123 30.300 -0.200 0.000 1.183 375 R HN 0.338 nan 8.270 nan 0.000 0.456 376 F N 0.021 119.998 119.950 0.044 0.000 2.492 376 F HA 0.605 5.134 4.527 0.003 0.000 0.327 376 F C 0.980 176.846 175.800 0.111 0.000 1.079 376 F CA -0.568 57.470 58.000 0.063 0.000 0.967 376 F CB 2.101 41.197 39.000 0.159 0.000 1.169 376 F HN 0.472 nan 8.300 nan 0.000 0.472 377 T N -0.595 114.142 114.554 0.306 0.000 2.841 377 T HA 0.729 5.080 4.350 0.003 0.000 0.296 377 T C -1.147 173.721 174.700 0.280 0.000 1.166 377 T CA -1.103 61.158 62.100 0.269 0.000 1.007 377 T CB 2.613 71.597 68.868 0.194 0.000 1.253 377 T HN 0.861 nan 8.240 nan 0.000 0.511 378 R N -0.138 120.520 120.500 0.263 0.000 2.740 378 R HA 0.627 4.969 4.340 0.003 0.000 0.273 378 R C -1.810 174.618 176.300 0.214 0.000 0.998 378 R CA -0.894 55.309 56.100 0.172 0.000 0.900 378 R CB 1.832 32.218 30.300 0.144 0.000 1.223 378 R HN 0.766 nan 8.270 nan 0.000 0.466 379 K N 3.127 123.611 120.400 0.141 0.000 2.803 379 K HA 0.290 4.612 4.320 0.003 0.000 0.229 379 K C -0.632 176.010 176.600 0.069 0.000 1.084 379 K CA -0.492 55.890 56.287 0.158 0.000 1.063 379 K CB 0.722 33.385 32.500 0.272 0.000 1.254 379 K HN 0.870 nan 8.250 nan 0.000 0.551 380 C N -0.009 119.331 119.300 0.067 0.000 0.175 380 C HA -0.349 4.112 4.460 0.003 0.000 0.017 380 C C 2.087 177.087 174.990 0.017 0.000 0.172 380 C CA 1.336 60.382 59.018 0.045 0.000 0.499 380 C CB -1.430 26.334 27.740 0.040 0.000 3.212 380 C HN 1.046 nan 8.230 nan 0.000 1.118 381 N N 1.304 119.999 118.700 -0.008 0.000 2.354 381 N HA -0.026 4.716 4.740 0.003 0.000 0.179 381 N C 0.320 175.760 175.510 -0.116 0.000 1.021 381 N CA 0.518 53.546 53.050 -0.036 0.000 0.887 381 N CB -0.184 38.288 38.487 -0.025 0.000 0.974 381 N HN 0.690 nan 8.380 nan 0.000 0.437 382 R N 1.107 121.509 120.500 -0.163 0.000 2.370 382 R HA 0.286 4.627 4.340 0.003 0.000 0.309 382 R C -0.635 175.352 176.300 -0.523 0.000 1.059 382 R CA 0.046 55.936 56.100 -0.351 0.000 0.981 382 R CB 0.763 30.819 30.300 -0.406 0.000 0.972 382 R HN 0.229 nan 8.270 nan 0.000 0.437 383 I N 4.058 124.274 120.570 -0.589 0.000 2.362 383 I HA 0.257 4.429 4.170 0.003 0.000 0.289 383 I C -0.502 175.268 176.117 -0.577 0.000 0.994 383 I CA -0.569 60.359 61.300 -0.620 0.000 1.158 383 I CB 0.987 38.521 38.000 -0.777 0.000 1.315 383 I HN 0.379 nan 8.210 nan 0.000 0.451 384 F N 5.622 125.500 119.950 -0.120 0.000 2.410 384 F HA 0.424 4.953 4.527 0.003 0.000 0.349 384 F C 0.141 175.906 175.800 -0.058 0.000 1.117 384 F CA -0.848 57.111 58.000 -0.068 0.000 1.104 384 F CB 1.298 40.249 39.000 -0.082 0.000 1.122 384 F HN 0.032 nan 8.300 nan 0.000 0.483 385 V N 5.714 125.695 119.914 0.111 0.000 2.328 385 V HA 0.354 4.476 4.120 0.003 0.000 0.278 385 V C -0.019 176.071 176.094 -0.008 0.000 1.021 385 V CA -0.589 61.693 62.300 -0.030 0.000 0.838 385 V CB 0.849 32.703 31.823 0.052 0.000 0.999 385 V HN 0.538 nan 8.190 nan 0.000 0.447 386 I N 5.304 125.766 120.570 -0.179 0.000 2.354 386 I HA 0.427 4.598 4.170 0.003 0.000 0.286 386 I C -0.609 175.398 176.117 -0.183 0.000 1.007 386 I CA -0.318 60.931 61.300 -0.085 0.000 1.167 386 I CB 1.168 39.112 38.000 -0.094 0.000 1.320 386 I HN 0.346 nan 8.210 nan 0.000 0.458 387 F N 5.956 125.785 119.950 -0.202 0.000 2.427 387 F HA 0.275 4.803 4.527 0.003 0.000 0.352 387 F C 0.619 176.254 175.800 -0.274 0.000 1.100 387 F CA -0.470 57.403 58.000 -0.212 0.000 1.191 387 F CB 0.742 39.663 39.000 -0.133 0.000 1.128 387 F HN 0.265 nan 8.300 nan 0.000 0.533 388 L N 4.612 125.655 121.223 -0.300 0.000 2.399 388 L HA 0.499 4.840 4.340 0.003 0.000 0.257 388 L C 0.558 177.057 176.870 -0.619 0.000 1.236 388 L CA -0.252 54.111 54.840 -0.796 0.000 1.144 388 L CB -1.070 40.381 42.059 -1.014 0.000 1.379 388 L HN 0.881 nan 8.230 nan 0.000 0.414 389 G N 2.216 110.927 108.800 -0.148 0.000 2.357 389 G HA2 0.031 3.992 3.960 0.003 0.000 0.643 389 G HA3 0.031 3.992 3.960 0.003 0.000 0.643 389 G C -1.206 173.744 174.900 0.083 0.000 1.358 389 G CA -1.020 44.121 45.100 0.069 0.000 0.986 389 G HN 0.189 nan 8.290 nan 0.000 0.620 390 I N 1.794 122.405 120.570 0.068 0.000 2.355 390 I HA 0.321 4.493 4.170 0.003 0.000 0.288 390 I C -1.943 174.169 176.117 -0.009 0.000 0.999 390 I CA -1.839 59.466 61.300 0.010 0.000 1.163 390 I CB 1.863 39.882 38.000 0.032 0.000 1.316 390 I HN 0.216 nan 8.210 nan 0.000 0.454 391 P HA 0.048 nan 4.420 nan 0.000 0.267 391 P C 0.944 178.227 177.300 -0.028 0.000 1.200 391 P CA -0.099 62.980 63.100 -0.034 0.000 0.772 391 P CB 0.620 32.268 31.700 -0.086 0.000 0.855 392 T N -0.866 113.684 114.554 -0.006 0.000 2.851 392 T HA 0.098 4.450 4.350 0.003 0.000 0.262 392 T C 1.070 175.765 174.700 -0.008 0.000 1.043 392 T CA 0.647 62.745 62.100 -0.003 0.000 1.140 392 T CB -0.744 68.127 68.868 0.006 0.000 0.872 392 T HN 0.469 nan 8.240 nan 0.000 0.446 393 G N 0.104 108.900 108.800 -0.005 0.000 2.502 393 G HA2 0.453 4.414 3.960 0.003 0.000 0.305 393 G HA3 0.453 4.414 3.960 0.003 0.000 0.305 393 G C 0.187 175.079 174.900 -0.013 0.000 1.190 393 G CA -0.608 44.490 45.100 -0.004 0.000 0.933 393 G HN 0.367 nan 8.290 nan 0.000 0.503 394 E N -0.712 119.483 120.200 -0.009 0.000 2.299 394 E HA -0.016 4.335 4.350 0.003 0.000 0.193 394 E C 0.874 177.475 176.600 0.002 0.000 0.998 394 E CA 0.354 56.746 56.400 -0.013 0.000 0.851 394 E CB 0.255 29.949 29.700 -0.010 0.000 0.795 394 E HN 0.324 nan 8.360 nan 0.000 0.492 395 K N 1.858 122.266 120.400 0.014 0.000 2.285 395 K HA 0.255 4.577 4.320 0.003 0.000 0.286 395 K C -0.902 175.725 176.600 0.046 0.000 1.072 395 K CA -0.070 56.236 56.287 0.032 0.000 0.913 395 K CB 0.435 32.955 32.500 0.033 0.000 1.067 395 K HN -0.065 nan 8.250 nan 0.000 0.479 396 I N 4.453 125.063 120.570 0.068 0.000 2.404 396 I HA 0.240 4.412 4.170 0.003 0.000 0.293 396 I C -0.749 175.446 176.117 0.129 0.000 0.992 396 I CA -1.173 60.191 61.300 0.107 0.000 1.149 396 I CB 2.093 40.171 38.000 0.130 0.000 1.315 396 I HN 0.238 nan 8.210 nan 0.000 0.446 397 V N 7.347 127.335 119.914 0.124 0.000 2.407 397 V HA 0.421 4.543 4.120 0.003 0.000 0.291 397 V C 0.014 176.175 176.094 0.112 0.000 1.018 397 V CA -0.448 61.917 62.300 0.110 0.000 0.842 397 V CB 1.655 33.525 31.823 0.078 0.000 0.996 397 V HN 0.471 nan 8.190 nan 0.000 0.426 398 I N 4.367 125.007 120.570 0.117 0.000 2.315 398 I HA 0.346 4.518 4.170 0.003 0.000 0.291 398 I C 0.530 176.696 176.117 0.081 0.000 1.006 398 I CA -0.392 60.962 61.300 0.090 0.000 1.265 398 I CB 1.161 39.223 38.000 0.105 0.000 1.387 398 I HN 0.619 nan 8.210 nan 0.000 0.475 399 E N 5.831 126.066 120.200 0.058 0.000 2.338 399 E HA 0.060 4.411 4.350 0.003 0.000 0.272 399 E C -0.623 176.015 176.600 0.063 0.000 1.029 399 E CA -0.303 56.129 56.400 0.053 0.000 0.872 399 E CB 0.446 30.167 29.700 0.035 0.000 1.015 399 E HN 0.491 nan 8.360 nan 0.000 0.417 400 D N 1.349 121.782 120.400 0.056 0.000 2.705 400 D HA -0.197 4.444 4.640 0.003 0.000 0.240 400 D C -1.048 175.293 176.300 0.069 0.000 1.137 400 D CA 0.768 54.799 54.000 0.050 0.000 0.677 400 D CB -0.827 39.995 40.800 0.037 0.000 1.049 400 D HN 0.145 nan 8.370 nan 0.000 0.427 401 L N 0.389 121.663 121.223 0.086 0.000 2.526 401 L HA 0.425 4.767 4.340 0.003 0.000 0.263 401 L C -1.300 175.635 176.870 0.109 0.000 0.943 401 L CA -0.393 54.512 54.840 0.109 0.000 0.859 401 L CB 1.933 44.097 42.059 0.176 0.000 1.313 401 L HN 0.016 nan 8.230 nan 0.000 0.406 402 N N 4.398 123.158 118.700 0.101 0.000 2.292 402 N HA 0.787 5.528 4.740 0.003 0.000 0.303 402 N C -1.691 173.895 175.510 0.127 0.000 1.140 402 N CA -0.844 52.272 53.050 0.110 0.000 0.788 402 N CB 2.176 40.711 38.487 0.081 0.000 1.361 402 N HN 0.452 nan 8.380 nan 0.000 0.489 403 L N 0.965 122.273 121.223 0.143 0.000 2.381 403 L HA 0.423 4.765 4.340 0.003 0.000 0.268 403 L C -0.128 176.833 176.870 0.150 0.000 0.997 403 L CA -0.596 54.317 54.840 0.122 0.000 0.818 403 L CB 2.080 44.159 42.059 0.032 0.000 1.310 403 L HN 0.612 nan 8.230 nan 0.000 0.416 404 S N -0.123 115.646 115.700 0.115 0.000 2.384 404 S HA 0.424 4.896 4.470 0.003 0.000 0.227 404 S C 0.477 175.135 174.600 0.097 0.000 1.257 404 S CA 0.030 58.297 58.200 0.112 0.000 1.249 404 S CB 1.055 64.304 63.200 0.083 0.000 1.018 404 S HN 0.688 nan 8.310 nan 0.000 0.478 405 A N 1.103 123.985 122.820 0.104 0.000 2.085 405 A HA 0.682 5.004 4.320 0.003 0.000 0.208 405 A C 1.935 179.602 177.584 0.138 0.000 1.191 405 A CA 0.585 52.656 52.037 0.056 0.000 0.799 405 A CB -0.810 18.151 19.000 -0.065 0.000 0.877 405 A HN 1.596 nan 8.150 nan 0.000 0.473 406 G N -1.179 107.816 108.800 0.325 0.000 2.353 406 G HA2 -0.260 3.702 3.960 0.003 0.000 0.258 406 G HA3 -0.260 3.702 3.960 0.003 0.000 0.258 406 G C 0.577 175.729 174.900 0.420 0.000 1.013 406 G CA 1.263 46.578 45.100 0.358 0.000 0.622 406 G HN 1.554 nan 8.290 nan 0.000 0.535 407 T N -0.137 114.563 114.554 0.244 0.000 3.050 407 T HA 0.553 4.904 4.350 0.003 0.000 0.310 407 T C -0.917 173.743 174.700 -0.067 0.000 0.978 407 T CA 0.014 62.209 62.100 0.158 0.000 1.013 407 T CB 1.405 70.327 68.868 0.090 0.000 1.000 407 T HN 0.692 nan 8.240 nan 0.000 0.447 408 V N 6.835 126.662 119.914 -0.145 0.000 2.417 408 V HA 0.631 4.753 4.120 0.003 0.000 0.291 408 V C 0.236 176.314 176.094 -0.027 0.000 1.024 408 V CA -0.784 61.372 62.300 -0.240 0.000 0.861 408 V CB 1.625 33.104 31.823 -0.573 0.000 0.985 408 V HN 0.796 nan 8.190 nan 0.000 0.436 409 R N 1.780 122.280 120.500 -0.000 0.000 2.902 409 R HA 0.507 4.849 4.340 0.003 0.000 0.258 409 R C -0.500 175.876 176.300 0.126 0.000 1.071 409 R CA -0.910 55.230 56.100 0.067 0.000 1.024 409 R CB 1.613 31.938 30.300 0.042 0.000 1.184 409 R HN 0.783 nan 8.270 nan 0.000 0.492 410 H N 2.185 121.292 119.070 0.062 0.000 2.604 410 H HA 0.021 4.579 4.556 0.003 0.000 0.306 410 H C 0.295 175.705 175.328 0.137 0.000 1.075 410 H CA -0.148 55.959 56.048 0.098 0.000 1.357 410 H CB 0.678 30.478 29.762 0.062 0.000 1.426 410 H HN 0.618 nan 8.280 nan 0.000 0.470 411 F N 5.232 125.003 119.950 -0.298 0.000 2.065 411 F HA -0.297 4.231 4.527 0.003 0.000 0.298 411 F C 1.790 177.469 175.800 -0.203 0.000 1.112 411 F CA 1.735 59.640 58.000 -0.158 0.000 1.212 411 F CB -0.228 38.766 39.000 -0.011 0.000 0.975 411 F HN 0.548 nan 8.300 nan 0.000 0.476 412 L N 0.408 121.470 121.223 -0.269 0.000 2.017 412 L HA -0.174 4.168 4.340 0.003 0.000 0.208 412 L C 2.583 179.365 176.870 -0.147 0.000 1.073 412 L CA 2.709 57.426 54.840 -0.204 0.000 0.745 412 L CB -1.180 40.888 42.059 0.014 0.000 0.894 412 L HN 0.500 nan 8.230 nan 0.000 0.432 413 T N -4.981 109.625 114.554 0.086 0.000 3.044 413 T HA 0.327 4.678 4.350 0.003 0.000 0.255 413 T C 1.555 176.274 174.700 0.032 0.000 1.073 413 T CA 0.508 62.675 62.100 0.110 0.000 1.125 413 T CB 0.131 69.133 68.868 0.224 0.000 0.908 413 T HN 0.572 nan 8.240 nan 0.000 0.480 414 G N 1.253 110.066 108.800 0.023 0.000 2.195 414 G HA2 -0.222 3.739 3.960 0.003 0.000 0.246 414 G HA3 -0.222 3.739 3.960 0.003 0.000 0.246 414 G C -0.080 174.851 174.900 0.051 0.000 0.984 414 G CA -0.046 45.051 45.100 -0.006 0.000 0.633 414 G HN 0.579 nan 8.290 nan 0.000 0.525 415 E N 1.011 121.271 120.200 0.100 0.000 2.558 415 E HA 0.081 4.433 4.350 0.003 0.000 0.255 415 E C 0.938 177.592 176.600 0.091 0.000 0.968 415 E CA 0.095 56.544 56.400 0.081 0.000 0.939 415 E CB 0.582 30.319 29.700 0.062 0.000 0.921 415 E HN 0.556 nan 8.360 nan 0.000 0.477 416 R N 3.392 123.933 120.500 0.068 0.000 2.438 416 R HA 0.260 4.602 4.340 0.003 0.000 0.287 416 R C -0.375 175.982 176.300 0.095 0.000 1.077 416 R CA -0.159 55.989 56.100 0.081 0.000 1.034 416 R CB 0.382 30.723 30.300 0.068 0.000 0.993 416 R HN 0.367 nan 8.270 nan 0.000 0.459 417 L N 1.574 122.876 121.223 0.131 0.000 2.301 417 L HA 0.411 4.752 4.340 0.003 0.000 0.264 417 L C -0.182 176.825 176.870 0.228 0.000 1.016 417 L CA -0.971 53.957 54.840 0.146 0.000 0.821 417 L CB 2.000 44.143 42.059 0.139 0.000 1.346 417 L HN 0.554 nan 8.230 nan 0.000 0.429 418 S N 1.253 117.059 115.700 0.177 0.000 2.452 418 S HA 0.702 5.174 4.470 0.003 0.000 0.284 418 S C -0.823 173.913 174.600 0.227 0.000 1.171 418 S CA -0.461 57.827 58.200 0.146 0.000 1.064 418 S CB -0.057 63.176 63.200 0.055 0.000 0.967 418 S HN 0.411 nan 8.310 nan 0.000 0.484 419 F N 2.285 122.256 119.950 0.036 0.000 2.662 419 F HA 0.878 5.407 4.527 0.003 0.000 0.312 419 F C -1.184 174.638 175.800 0.038 0.000 1.113 419 F CA -1.179 56.847 58.000 0.043 0.000 0.951 419 F CB 1.154 40.187 39.000 0.055 0.000 1.344 419 F HN 0.635 nan 8.300 nan 0.000 0.462 420 K N 0.635 121.042 120.400 0.012 0.000 2.578 420 K HA 0.412 4.734 4.320 0.003 0.000 0.269 420 K C -2.124 174.542 176.600 0.111 0.000 0.941 420 K CA -0.965 55.282 56.287 -0.067 0.000 0.847 420 K CB 1.501 33.938 32.500 -0.105 0.000 1.397 420 K HN 0.600 nan 8.250 nan 0.000 0.422 421 N N 1.667 120.428 118.700 0.100 0.000 2.420 421 N HA 0.144 4.885 4.740 0.003 0.000 0.262 421 N C -0.897 174.651 175.510 0.063 0.000 1.144 421 N CA -0.289 52.825 53.050 0.107 0.000 0.952 421 N CB 1.431 39.979 38.487 0.101 0.000 1.081 421 N HN 0.343 nan 8.380 nan 0.000 0.480 422 V N 2.126 122.079 119.914 0.066 0.000 2.275 422 V HA 0.430 4.551 4.120 0.003 0.000 0.272 422 V C 1.096 177.217 176.094 0.045 0.000 1.028 422 V CA -0.253 62.075 62.300 0.047 0.000 0.810 422 V CB 0.226 32.078 31.823 0.048 0.000 1.043 422 V HN 0.986 nan 8.190 nan 0.000 0.453 423 G N 5.531 114.353 108.800 0.036 0.000 2.550 423 G HA2 -0.322 3.639 3.960 0.003 0.000 0.277 423 G HA3 -0.322 3.639 3.960 0.003 0.000 0.277 423 G C 0.708 175.630 174.900 0.037 0.000 1.190 423 G CA 0.551 45.669 45.100 0.032 0.000 0.971 423 G HN 0.933 nan 8.290 nan 0.000 0.559 424 K N 0.963 121.384 120.400 0.034 0.000 2.505 424 K HA 0.252 4.574 4.320 0.003 0.000 0.192 424 K C 0.512 177.142 176.600 0.049 0.000 1.025 424 K CA 0.826 57.134 56.287 0.036 0.000 1.086 424 K CB -0.003 32.513 32.500 0.026 0.000 0.840 424 K HN 0.366 nan 8.250 nan 0.000 0.514 425 N N 0.640 119.375 118.700 0.058 0.000 2.531 425 N HA 0.454 5.196 4.740 0.003 0.000 0.290 425 N C -1.771 173.797 175.510 0.096 0.000 1.257 425 N CA -0.897 52.198 53.050 0.074 0.000 0.863 425 N CB 1.362 39.889 38.487 0.067 0.000 1.320 425 N HN 0.076 nan 8.380 nan 0.000 0.538 426 L N -0.245 121.048 121.223 0.117 0.000 2.376 426 L HA 0.487 4.829 4.340 0.003 0.000 0.275 426 L C -0.815 176.148 176.870 0.156 0.000 0.987 426 L CA -0.297 54.635 54.840 0.153 0.000 0.828 426 L CB 1.426 43.585 42.059 0.166 0.000 1.249 426 L HN 0.503 nan 8.230 nan 0.000 0.409 427 E N 5.362 125.660 120.200 0.165 0.000 2.183 427 E HA 0.656 5.007 4.350 0.003 0.000 0.271 427 E C -1.445 175.269 176.600 0.190 0.000 0.919 427 E CA -0.585 55.903 56.400 0.147 0.000 0.781 427 E CB 1.435 31.197 29.700 0.103 0.000 1.140 427 E HN 0.664 nan 8.360 nan 0.000 0.402 428 I N 1.899 122.571 120.570 0.170 0.000 2.802 428 I HA 0.265 4.436 4.170 0.003 0.000 0.298 428 I C -0.679 175.507 176.117 0.115 0.000 1.176 428 I CA -0.857 60.552 61.300 0.182 0.000 1.025 428 I CB 2.621 40.734 38.000 0.189 0.000 1.243 428 I HN 0.366 nan 8.210 nan 0.000 0.424 429 T N 4.142 118.756 114.554 0.100 0.000 2.770 429 T HA 0.513 4.864 4.350 0.003 0.000 0.283 429 T C -0.511 174.212 174.700 0.037 0.000 0.988 429 T CA -0.432 61.702 62.100 0.055 0.000 0.957 429 T CB 1.529 70.424 68.868 0.046 0.000 0.930 429 T HN 0.229 nan 8.240 nan 0.000 0.443 430 V N 6.670 126.586 119.914 0.003 0.000 2.376 430 V HA 0.340 4.462 4.120 0.003 0.000 0.287 430 V C -2.365 173.700 176.094 -0.048 0.000 1.015 430 V CA -2.361 59.923 62.300 -0.026 0.000 0.834 430 V CB 1.386 33.177 31.823 -0.054 0.000 1.001 430 V HN 0.648 nan 8.190 nan 0.000 0.428 431 P HA 0.016 nan 4.420 nan 0.000 0.264 431 P C 0.754 178.010 177.300 -0.073 0.000 1.183 431 P CA 0.124 63.190 63.100 -0.057 0.000 0.763 431 P CB 0.711 32.373 31.700 -0.063 0.000 0.807 432 K N 4.679 125.049 120.400 -0.050 0.000 2.209 432 K HA -0.204 4.118 4.320 0.003 0.000 0.204 432 K C 1.646 178.214 176.600 -0.053 0.000 1.048 432 K CA 1.578 57.837 56.287 -0.046 0.000 0.940 432 K CB -0.060 32.423 32.500 -0.027 0.000 0.729 432 K HN 0.367 nan 8.250 nan 0.000 0.451 433 K N 0.391 120.756 120.400 -0.059 0.000 2.147 433 K HA -0.150 4.171 4.320 0.003 0.000 0.205 433 K C 1.848 178.393 176.600 -0.091 0.000 1.049 433 K CA 1.440 57.692 56.287 -0.058 0.000 0.936 433 K CB -0.267 32.202 32.500 -0.052 0.000 0.722 433 K HN 0.162 nan 8.250 nan 0.000 0.446 434 L N 0.988 122.108 121.223 -0.171 0.000 2.068 434 L HA -0.043 4.298 4.340 0.003 0.000 0.204 434 L C 2.564 179.326 176.870 -0.181 0.000 1.076 434 L CA 0.680 55.312 54.840 -0.346 0.000 0.753 434 L CB -0.505 41.129 42.059 -0.709 0.000 0.910 434 L HN 0.119 nan 8.230 nan 0.000 0.439 435 L N -0.060 121.096 121.223 -0.111 0.000 2.127 435 L HA -0.220 4.121 4.340 0.003 0.000 0.211 435 L C 2.373 179.252 176.870 0.016 0.000 1.089 435 L CA 1.323 56.145 54.840 -0.029 0.000 0.757 435 L CB -0.434 41.596 42.059 -0.049 0.000 0.899 435 L HN 0.344 nan 8.230 nan 0.000 0.434 436 E N -0.829 119.370 120.200 -0.001 0.000 2.358 436 E HA -0.124 4.228 4.350 0.003 0.000 0.195 436 E C 2.010 178.639 176.600 0.048 0.000 1.010 436 E CA 1.352 57.765 56.400 0.021 0.000 0.856 436 E CB 0.074 29.777 29.700 0.006 0.000 0.795 436 E HN 0.599 nan 8.360 nan 0.000 0.504 437 T N -1.236 113.355 114.554 0.061 0.000 3.043 437 T HA -0.027 4.325 4.350 0.003 0.000 0.263 437 T C 0.770 175.571 174.700 0.168 0.000 1.094 437 T CA 0.015 62.175 62.100 0.100 0.000 1.127 437 T CB 0.089 69.020 68.868 0.105 0.000 0.905 437 T HN -0.159 nan 8.240 nan 0.000 0.490 438 D N 1.378 121.912 120.400 0.224 0.000 2.362 438 D HA 0.235 4.876 4.640 0.003 0.000 0.242 438 D C 0.944 177.405 176.300 0.269 0.000 1.132 438 D CA 0.018 54.205 54.000 0.312 0.000 0.907 438 D CB 1.821 42.799 40.800 0.296 0.000 1.195 438 D HN 0.175 nan 8.370 nan 0.000 0.429 439 S N 0.774 116.705 115.700 0.384 0.000 2.370 439 S HA 0.101 4.572 4.470 0.003 0.000 0.214 439 S C 1.662 176.419 174.600 0.261 0.000 1.033 439 S CA 0.352 58.739 58.200 0.313 0.000 0.941 439 S CB 0.146 63.574 63.200 0.380 0.000 0.886 439 S HN 0.473 nan 8.310 nan 0.000 0.521 440 I N 0.549 121.311 120.570 0.321 0.000 4.456 440 I HA 0.183 4.355 4.170 0.003 0.000 0.329 440 I C -0.316 175.933 176.117 0.219 0.000 1.313 440 I CA 0.124 61.542 61.300 0.197 0.000 1.205 440 I CB 1.318 39.354 38.000 0.060 0.000 1.179 440 I HN 0.306 nan 8.210 nan 0.000 0.419 441 T N -0.328 114.346 114.554 0.199 0.000 2.886 441 T HA 0.569 4.921 4.350 0.003 0.000 0.292 441 T C -0.889 173.802 174.700 -0.014 0.000 1.012 441 T CA -0.648 61.509 62.100 0.095 0.000 0.982 441 T CB 2.482 71.406 68.868 0.093 0.000 1.018 441 T HN -0.055 nan 8.240 nan 0.000 0.451 442 L N 3.453 124.681 121.223 0.009 0.000 2.290 442 L HA 0.711 5.053 4.340 0.003 0.000 0.284 442 L C -0.990 175.888 176.870 0.012 0.000 1.078 442 L CA -0.289 54.518 54.840 -0.055 0.000 0.815 442 L CB 0.692 42.514 42.059 -0.394 0.000 1.162 442 L HN 0.650 nan 8.230 nan 0.000 0.435 443 V N 6.811 126.732 119.914 0.013 0.000 2.444 443 V HA 0.481 4.603 4.120 0.003 0.000 0.294 443 V C 0.064 176.231 176.094 0.122 0.000 1.022 443 V CA -0.561 61.754 62.300 0.025 0.000 0.850 443 V CB 1.418 33.123 31.823 -0.197 0.000 0.992 443 V HN 0.695 nan 8.190 nan 0.000 0.426 444 L N 3.503 124.838 121.223 0.186 0.000 2.322 444 L HA 0.697 5.039 4.340 0.003 0.000 0.269 444 L C -0.159 176.814 176.870 0.172 0.000 1.012 444 L CA -0.561 54.387 54.840 0.180 0.000 0.815 444 L CB 2.239 44.406 42.059 0.181 0.000 1.295 444 L HN 0.654 nan 8.230 nan 0.000 0.438 445 E N 1.328 121.593 120.200 0.109 0.000 2.216 445 E HA 0.605 4.957 4.350 0.003 0.000 0.260 445 E C -1.390 175.125 176.600 -0.142 0.000 0.880 445 E CA -0.583 55.802 56.400 -0.025 0.000 0.765 445 E CB 1.815 31.568 29.700 0.088 0.000 1.174 445 E HN 0.671 nan 8.360 nan 0.000 0.417 446 A N 3.600 126.271 122.820 -0.248 0.000 2.317 446 A HA 0.699 5.020 4.320 0.003 0.000 0.327 446 A C -0.689 176.743 177.584 -0.254 0.000 1.178 446 A CA -0.499 51.383 52.037 -0.259 0.000 0.817 446 A CB 1.193 20.012 19.000 -0.301 0.000 1.189 446 A HN 0.422 nan 8.150 nan 0.000 0.489 447 V N 0.000 119.808 119.914 -0.176 0.000 2.409 447 V HA 0.000 4.122 4.120 0.003 0.000 0.244 447 V CA 0.000 62.224 62.300 -0.126 0.000 1.235 447 V CB 0.000 31.771 31.823 -0.086 0.000 1.184 447 V HN 0.000 nan 8.190 nan 0.000 0.556