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 1kh4_1_B DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQDAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.123 176.094 0.048 0.000 1.182 6 V CA 0.000 62.329 62.300 0.049 0.000 1.235 6 V CB 0.000 31.857 31.823 0.056 0.000 1.184 7 L N 1.258 122.502 121.223 0.034 0.000 2.360 7 L HA 0.815 5.155 4.340 0.000 0.000 0.271 7 L C 1.380 178.274 176.870 0.039 0.000 1.057 7 L CA 1.046 55.896 54.840 0.016 0.000 0.803 7 L CB 1.558 43.602 42.059 -0.024 0.000 1.207 7 L HN 0.791 nan 8.230 nan 0.000 0.445 8 E N 2.431 122.650 120.200 0.031 0.000 2.190 8 E HA -0.080 4.270 4.350 0.000 0.000 0.191 8 E C 0.675 177.320 176.600 0.074 0.000 0.978 8 E CA 0.561 57.014 56.400 0.088 0.000 0.839 8 E CB -0.062 29.679 29.700 0.068 0.000 0.787 8 E HN 0.662 nan 8.360 nan 0.000 0.473 9 N N 0.174 118.782 118.700 -0.153 0.000 2.444 9 N HA 0.214 4.955 4.740 0.000 0.000 0.262 9 N C 0.051 175.147 175.510 -0.691 0.000 0.974 9 N CA -0.449 52.275 53.050 -0.543 0.000 0.933 9 N CB 0.806 39.107 38.487 -0.309 0.000 1.137 9 N HN -0.003 nan 8.380 nan 0.000 0.498 10 R N 1.909 121.592 120.500 -1.362 0.000 2.613 10 R HA 0.324 4.664 4.340 0.000 0.000 0.361 10 R C -0.309 175.678 176.300 -0.522 0.000 1.072 10 R CA -0.339 55.346 56.100 -0.691 0.000 1.089 10 R CB 0.323 30.465 30.300 -0.264 0.000 1.343 10 R HN 0.460 nan 8.270 nan 0.000 0.571 11 A N 1.011 123.479 122.820 -0.587 0.000 2.313 11 A HA 0.630 4.950 4.320 0.000 0.000 0.261 11 A C 0.322 177.819 177.584 -0.145 0.000 1.090 11 A CA -0.254 51.652 52.037 -0.220 0.000 0.807 11 A CB 0.397 19.314 19.000 -0.139 0.000 1.055 11 A HN 0.328 nan 8.150 nan 0.000 0.492 12 A N 0.373 123.148 122.820 -0.076 0.000 2.531 12 A HA 0.305 4.625 4.320 0.000 0.000 0.236 12 A C 0.868 178.411 177.584 -0.067 0.000 1.062 12 A CA -0.096 51.905 52.037 -0.060 0.000 0.760 12 A CB 0.100 19.077 19.000 -0.038 0.000 0.995 12 A HN 0.776 nan 8.150 nan 0.000 0.501 13 Q N 0.938 120.700 119.800 -0.062 0.000 2.435 13 Q HA 0.145 4.485 4.340 0.000 0.000 0.207 13 Q C 1.032 177.006 176.000 -0.043 0.000 0.956 13 Q CA 1.180 56.948 55.803 -0.059 0.000 0.917 13 Q CB 0.174 28.878 28.738 -0.058 0.000 0.997 13 Q HN 0.996 nan 8.270 nan 0.000 0.497 14 G N 0.170 108.949 108.800 -0.036 0.000 2.795 14 G HA2 0.031 3.991 3.960 0.000 0.000 0.127 14 G HA3 0.031 3.991 3.960 0.000 0.000 0.127 14 G C -1.263 173.622 174.900 -0.025 0.000 1.203 14 G CA -0.739 44.344 45.100 -0.028 0.000 1.145 14 G HN 0.172 nan 8.290 nan 0.000 0.580 15 N N 1.303 119.991 118.700 -0.021 0.000 2.420 15 N HA 0.166 4.906 4.740 0.000 0.000 0.262 15 N C 1.776 177.275 175.510 -0.019 0.000 1.144 15 N CA -0.098 52.940 53.050 -0.019 0.000 0.952 15 N CB 0.677 39.154 38.487 -0.016 0.000 1.081 15 N HN 0.506 nan 8.380 nan 0.000 0.480 16 I N 1.438 121.997 120.570 -0.019 0.000 2.916 16 I HA -0.099 4.071 4.170 0.000 0.000 0.267 16 I C 1.577 177.686 176.117 -0.014 0.000 1.263 16 I CA 0.885 62.175 61.300 -0.017 0.000 1.471 16 I CB -0.422 37.567 38.000 -0.018 0.000 1.089 16 I HN 0.462 nan 8.210 nan 0.000 0.468 17 T N -1.238 113.308 114.554 -0.014 0.000 3.081 17 T HA 0.479 4.829 4.350 0.000 0.000 0.255 17 T C 0.852 175.546 174.700 -0.011 0.000 1.113 17 T CA 0.190 62.283 62.100 -0.012 0.000 1.082 17 T CB -0.132 68.729 68.868 -0.011 0.000 0.939 17 T HN 0.403 nan 8.240 nan 0.000 0.506 18 A N 2.124 124.936 122.820 -0.012 0.000 2.306 18 A HA 0.698 5.019 4.320 0.000 0.000 0.330 18 A C -2.679 174.898 177.584 -0.012 0.000 1.146 18 A CA -2.188 49.842 52.037 -0.012 0.000 0.827 18 A CB 0.266 19.259 19.000 -0.012 0.000 1.178 18 A HN 0.144 nan 8.150 nan 0.000 0.490 19 P HA 0.155 nan 4.420 nan 0.000 0.256 19 P C 0.975 178.268 177.300 -0.013 0.000 1.173 19 P CA 2.346 65.440 63.100 -0.011 0.000 0.768 19 P CB 0.279 31.973 31.700 -0.010 0.000 0.758 20 G N 3.263 112.054 108.800 -0.013 0.000 2.153 20 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 20 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 20 G C 1.173 176.061 174.900 -0.020 0.000 0.994 20 G CA 0.241 45.331 45.100 -0.016 0.000 0.698 20 G HN 0.714 nan 8.290 nan 0.000 0.521 21 G N -0.223 108.565 108.800 -0.019 0.000 2.464 21 G HA2 0.358 4.318 3.960 0.000 0.000 0.217 21 G HA3 0.358 4.318 3.960 0.000 0.000 0.217 21 G C 1.529 176.414 174.900 -0.025 0.000 1.138 21 G CA 1.545 46.632 45.100 -0.022 0.000 0.793 21 G HN 1.521 nan 8.290 nan 0.000 0.539 22 A N 0.113 122.920 122.820 -0.023 0.000 2.307 22 A HA 0.419 4.739 4.320 0.000 0.000 0.218 22 A C 1.151 178.718 177.584 -0.028 0.000 1.228 22 A CA -0.482 51.540 52.037 -0.024 0.000 0.857 22 A CB -0.029 18.960 19.000 -0.018 0.000 0.897 22 A HN 0.299 nan 8.150 nan 0.000 0.495 23 R N 0.177 120.659 120.500 -0.031 0.000 2.537 23 R HA 0.240 4.580 4.340 0.000 0.000 0.280 23 R C 0.727 176.996 176.300 -0.051 0.000 1.058 23 R CA -0.022 56.057 56.100 -0.034 0.000 1.057 23 R CB 0.486 30.767 30.300 -0.032 0.000 0.973 23 R HN 0.345 nan 8.270 nan 0.000 0.438 24 R N 2.004 122.471 120.500 -0.054 0.000 2.265 24 R HA 0.165 4.505 4.340 0.000 0.000 0.194 24 R C 0.188 176.433 176.300 -0.092 0.000 0.931 24 R CA 0.281 56.329 56.100 -0.087 0.000 1.032 24 R CB 0.241 30.500 30.300 -0.069 0.000 0.980 24 R HN 0.397 nan 8.270 nan 0.000 0.497 25 L N 0.322 121.509 121.223 -0.060 0.000 2.307 25 L HA 0.218 4.558 4.340 0.000 0.000 0.282 25 L C 0.998 177.839 176.870 -0.048 0.000 1.051 25 L CA -0.189 54.620 54.840 -0.051 0.000 0.804 25 L CB 2.073 44.113 42.059 -0.031 0.000 1.197 25 L HN -0.075 nan 8.230 nan 0.000 0.431 26 T N 0.865 115.390 114.554 -0.048 0.000 2.953 26 T HA 0.173 4.523 4.350 0.000 0.000 0.247 26 T C 0.662 175.345 174.700 -0.029 0.000 1.029 26 T CA 0.787 62.862 62.100 -0.041 0.000 1.144 26 T CB 0.478 69.320 68.868 -0.044 0.000 0.870 26 T HN 0.812 nan 8.240 nan 0.000 0.446 27 G N 0.125 108.910 108.800 -0.025 0.000 3.291 27 G HA2 0.491 4.451 3.960 0.000 0.000 0.173 27 G HA3 0.491 4.451 3.960 0.000 0.000 0.173 27 G C -1.639 173.252 174.900 -0.014 0.000 1.099 27 G CA -0.367 44.723 45.100 -0.018 0.000 0.794 27 G HN 0.244 nan 8.290 nan 0.000 0.651 28 D N -0.737 119.657 120.400 -0.010 0.000 2.233 28 D HA 0.414 5.054 4.640 0.000 0.000 0.240 28 D C 1.009 177.306 176.300 -0.005 0.000 1.074 28 D CA -0.260 53.735 54.000 -0.007 0.000 0.838 28 D CB 1.881 42.678 40.800 -0.006 0.000 1.124 28 D HN 0.258 nan 8.370 nan 0.000 0.475 29 Q N 1.423 121.221 119.800 -0.003 0.000 2.389 29 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 29 Q C 1.445 177.446 176.000 0.002 0.000 0.944 29 Q CA 0.593 56.396 55.803 0.001 0.000 0.908 29 Q CB 0.328 29.068 28.738 0.004 0.000 1.002 29 Q HN 0.607 nan 8.270 nan 0.000 0.493 30 T N 1.164 115.718 114.554 -0.000 0.000 2.620 30 T HA -0.308 4.042 4.350 0.000 0.000 0.267 30 T C 1.840 176.539 174.700 -0.002 0.000 1.044 30 T CA 1.748 63.848 62.100 -0.001 0.000 1.161 30 T CB -0.296 68.570 68.868 -0.002 0.000 0.862 30 T HN 0.450 nan 8.240 nan 0.000 0.438 31 A N 1.285 124.104 122.820 -0.002 0.000 1.855 31 A HA 0.212 4.532 4.320 0.000 0.000 0.215 31 A C 2.701 180.284 177.584 -0.002 0.000 1.191 31 A CA 1.938 53.973 52.037 -0.003 0.000 0.613 31 A CB -1.259 17.739 19.000 -0.003 0.000 0.829 31 A HN 0.535 nan 8.150 nan 0.000 0.442 32 A N -0.449 122.372 122.820 0.002 0.000 1.908 32 A HA -0.100 4.220 4.320 0.000 0.000 0.218 32 A C 2.213 179.802 177.584 0.009 0.000 1.181 32 A CA 1.593 53.635 52.037 0.008 0.000 0.627 32 A CB -0.593 18.414 19.000 0.013 0.000 0.818 32 A HN 0.470 nan 8.150 nan 0.000 0.445 33 L N -1.219 120.008 121.223 0.006 0.000 2.027 33 L HA -0.155 4.185 4.340 0.000 0.000 0.206 33 L C 2.818 179.682 176.870 -0.009 0.000 1.074 33 L CA 1.847 56.689 54.840 0.003 0.000 0.745 33 L CB -0.540 41.522 42.059 0.004 0.000 0.898 33 L HN 0.506 nan 8.230 nan 0.000 0.433 34 R N 0.182 120.676 120.500 -0.010 0.000 2.105 34 R HA -0.199 4.141 4.340 0.000 0.000 0.239 34 R C 1.590 177.876 176.300 -0.023 0.000 1.135 34 R CA 1.852 57.943 56.100 -0.016 0.000 0.967 34 R CB -0.039 30.254 30.300 -0.013 0.000 0.861 34 R HN 0.381 nan 8.270 nan 0.000 0.442 35 N N -0.462 118.227 118.700 -0.018 0.000 2.521 35 N HA -0.013 4.727 4.740 0.000 0.000 0.188 35 N C 0.750 176.241 175.510 -0.033 0.000 1.146 35 N CA 0.647 53.684 53.050 -0.022 0.000 0.893 35 N CB 0.462 38.943 38.487 -0.010 0.000 0.975 35 N HN 0.082 nan 8.380 nan 0.000 0.451 36 S N -0.236 115.442 115.700 -0.036 0.000 2.503 36 S HA 0.241 4.711 4.470 0.000 0.000 0.215 36 S C 0.579 175.120 174.600 -0.100 0.000 1.003 36 S CA -0.201 57.959 58.200 -0.065 0.000 0.910 36 S CB 0.396 63.575 63.200 -0.034 0.000 0.790 36 S HN 0.209 nan 8.310 nan 0.000 0.514 37 L N 2.479 123.656 121.223 -0.076 0.000 2.433 37 L HA 0.358 4.698 4.340 0.000 0.000 0.284 37 L C 0.156 176.963 176.870 -0.105 0.000 1.120 37 L CA -0.158 54.631 54.840 -0.086 0.000 0.879 37 L CB 0.459 42.481 42.059 -0.061 0.000 1.232 37 L HN 0.030 nan 8.230 nan 0.000 0.454 38 S N 1.593 117.208 115.700 -0.142 0.000 2.594 38 S HA 0.357 4.827 4.470 0.000 0.000 0.296 38 S C -0.145 174.303 174.600 -0.254 0.000 1.124 38 S CA -0.834 57.269 58.200 -0.161 0.000 1.011 38 S CB 1.170 64.281 63.200 -0.148 0.000 1.016 38 S HN 0.684 nan 8.310 nan 0.000 0.485 39 D N 3.025 123.258 120.400 -0.278 0.000 2.559 39 D HA 0.144 4.784 4.640 0.000 0.000 0.234 39 D C 0.289 176.353 176.300 -0.393 0.000 1.226 39 D CA -0.413 53.284 54.000 -0.505 0.000 0.830 39 D CB -0.146 40.457 40.800 -0.328 0.000 1.028 39 D HN 0.618 nan 8.370 nan 0.000 0.492 40 K N 0.200 120.471 120.400 -0.215 0.000 2.102 40 K HA 0.444 4.764 4.320 0.000 0.000 0.244 40 K C -2.368 174.271 176.600 0.066 0.000 1.021 40 K CA -1.504 54.749 56.287 -0.057 0.000 0.913 40 K CB 0.160 32.635 32.500 -0.042 0.000 1.062 40 K HN -0.168 nan 8.250 nan 0.000 0.485 41 P HA 0.010 nan 4.420 nan 0.000 0.272 41 P C -1.128 176.229 177.300 0.096 0.000 1.223 41 P CA -0.300 62.886 63.100 0.143 0.000 0.784 41 P CB 0.991 32.730 31.700 0.066 0.000 0.923 42 A N 2.577 125.437 122.820 0.068 0.000 2.271 42 A HA 0.252 4.572 4.320 0.000 0.000 0.317 42 A C 1.311 178.884 177.584 -0.018 0.000 1.245 42 A CA -0.665 51.385 52.037 0.021 0.000 0.857 42 A CB 0.449 19.454 19.000 0.008 0.000 1.175 42 A HN 0.591 nan 8.150 nan 0.000 0.512 43 K N 1.667 122.056 120.400 -0.018 0.000 2.076 43 K HA -0.033 4.287 4.320 0.000 0.000 0.204 43 K C -0.052 176.496 176.600 -0.087 0.000 1.051 43 K CA 0.971 57.245 56.287 -0.021 0.000 0.949 43 K CB -0.000 32.507 32.500 0.012 0.000 0.726 43 K HN 0.802 nan 8.250 nan 0.000 0.443 44 N N -0.209 118.394 118.700 -0.162 0.000 2.381 44 N HA 0.407 5.147 4.740 0.000 0.000 0.294 44 N C -1.039 174.302 175.510 -0.282 0.000 1.216 44 N CA -0.484 52.311 53.050 -0.426 0.000 0.803 44 N CB 2.132 40.148 38.487 -0.785 0.000 1.372 44 N HN -0.033 nan 8.380 nan 0.000 0.500 45 I N 1.373 121.745 120.570 -0.331 0.000 2.610 45 I HA 0.396 4.566 4.170 0.000 0.000 0.289 45 I C -1.035 174.951 176.117 -0.219 0.000 1.163 45 I CA -0.443 60.775 61.300 -0.137 0.000 1.044 45 I CB 2.204 40.243 38.000 0.064 0.000 1.251 45 I HN 0.265 nan 8.210 nan 0.000 0.424 46 I N 6.782 127.260 120.570 -0.153 0.000 2.418 46 I HA 0.372 4.542 4.170 0.000 0.000 0.287 46 I C -1.096 174.924 176.117 -0.161 0.000 1.008 46 I CA -0.777 60.421 61.300 -0.170 0.000 1.104 46 I CB 2.224 40.186 38.000 -0.063 0.000 1.264 46 I HN 0.280 nan 8.210 nan 0.000 0.438 47 L N 8.023 129.104 121.223 -0.237 0.000 2.316 47 L HA 0.502 4.842 4.340 0.000 0.000 0.280 47 L C -1.274 175.474 176.870 -0.204 0.000 1.006 47 L CA -0.278 54.443 54.840 -0.199 0.000 0.836 47 L CB 0.929 42.889 42.059 -0.165 0.000 1.221 47 L HN 0.381 nan 8.230 nan 0.000 0.418 48 L N 6.425 127.534 121.223 -0.190 0.000 2.282 48 L HA 0.493 4.833 4.340 0.000 0.000 0.288 48 L C -0.382 176.357 176.870 -0.219 0.000 1.033 48 L CA -0.327 54.407 54.840 -0.177 0.000 0.807 48 L CB 1.558 43.524 42.059 -0.155 0.000 1.209 48 L HN 0.511 nan 8.230 nan 0.000 0.423 49 I N 2.725 123.175 120.570 -0.200 0.000 2.389 49 I HA 0.332 4.502 4.170 0.000 0.000 0.288 49 I C 0.693 176.722 176.117 -0.146 0.000 0.999 49 I CA -0.304 60.864 61.300 -0.219 0.000 1.129 49 I CB 1.814 39.690 38.000 -0.207 0.000 1.288 49 I HN 0.586 nan 8.210 nan 0.000 0.444 50 G N 5.146 113.848 108.800 -0.163 0.000 2.475 50 G HA2 0.102 4.062 3.960 0.000 0.000 0.322 50 G HA3 0.102 4.062 3.960 0.000 0.000 0.322 50 G C -0.049 174.770 174.900 -0.133 0.000 1.044 50 G CA -0.354 44.658 45.100 -0.148 0.000 1.047 50 G HN 0.636 nan 8.290 nan 0.000 0.436 51 D N 2.215 122.564 120.400 -0.085 0.000 2.472 51 D HA 0.190 4.830 4.640 0.000 0.000 0.248 51 D C 1.467 177.678 176.300 -0.149 0.000 1.174 51 D CA 1.728 55.681 54.000 -0.078 0.000 0.883 51 D CB 0.582 41.400 40.800 0.029 0.000 1.149 51 D HN 0.774 nan 8.370 nan 0.000 0.488 52 G N 4.157 112.743 108.800 -0.357 0.000 2.153 52 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 52 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 52 G C 0.577 175.384 174.900 -0.155 0.000 0.994 52 G CA 0.430 45.349 45.100 -0.302 0.000 0.698 52 G HN 0.590 nan 8.290 nan 0.000 0.521 53 M N 1.909 121.405 119.600 -0.174 0.000 2.923 53 M HA 0.506 4.986 4.480 0.000 0.000 0.311 53 M C 0.997 177.242 176.300 -0.092 0.000 1.376 53 M CA 0.324 55.549 55.300 -0.124 0.000 1.468 53 M CB -0.407 32.106 32.600 -0.145 0.000 1.151 53 M HN 0.242 nan 8.290 nan 0.000 0.517 54 G N 1.907 110.680 108.800 -0.044 0.000 2.535 54 G HA2 0.119 4.079 3.960 0.000 0.000 0.282 54 G HA3 0.119 4.079 3.960 0.000 0.000 0.282 54 G C 0.242 175.146 174.900 0.007 0.000 1.350 54 G CA -0.399 44.700 45.100 -0.002 0.000 1.039 54 G HN 0.706 nan 8.290 nan 0.000 0.509 55 D N -0.755 119.664 120.400 0.031 0.000 2.178 55 D HA -0.136 4.504 4.640 0.000 0.000 0.202 55 D C 2.448 178.770 176.300 0.038 0.000 0.974 55 D CA 1.438 55.459 54.000 0.036 0.000 0.841 55 D CB 0.157 40.985 40.800 0.046 0.000 0.953 55 D HN 0.286 nan 8.370 nan 0.000 0.478 56 S N 0.714 116.435 115.700 0.034 0.000 2.356 56 S HA -0.179 4.291 4.470 0.000 0.000 0.223 56 S C 1.785 176.397 174.600 0.019 0.000 1.032 56 S CA 1.222 59.436 58.200 0.024 0.000 1.005 56 S CB 0.074 63.284 63.200 0.016 0.000 0.867 56 S HN 0.042 nan 8.310 nan 0.000 0.449 57 E N 1.157 121.363 120.200 0.010 0.000 2.110 57 E HA 0.005 4.355 4.350 0.000 0.000 0.193 57 E C 1.891 178.508 176.600 0.030 0.000 0.988 57 E CA 1.126 57.525 56.400 -0.002 0.000 0.804 57 E CB -0.315 29.362 29.700 -0.037 0.000 0.745 57 E HN 0.605 nan 8.360 nan 0.000 0.458 58 I N 0.371 120.966 120.570 0.042 0.000 2.315 58 I HA -0.227 3.943 4.170 0.000 0.000 0.248 58 I C 1.867 178.101 176.117 0.194 0.000 1.117 58 I CA 1.218 62.586 61.300 0.114 0.000 1.404 58 I CB -0.335 37.715 38.000 0.082 0.000 1.071 58 I HN 0.108 nan 8.210 nan 0.000 0.419 59 T N 0.749 115.371 114.554 0.113 0.000 2.812 59 T HA -0.054 4.296 4.350 0.000 0.000 0.264 59 T C 2.111 176.866 174.700 0.092 0.000 1.042 59 T CA 1.274 63.429 62.100 0.091 0.000 1.140 59 T CB -0.240 68.662 68.868 0.057 0.000 0.870 59 T HN 0.436 nan 8.240 nan 0.000 0.445 60 A N 1.636 124.508 122.820 0.088 0.000 1.877 60 A HA 0.171 4.491 4.320 0.000 0.000 0.216 60 A C 2.649 180.329 177.584 0.160 0.000 1.186 60 A CA 1.804 53.899 52.037 0.096 0.000 0.620 60 A CB -1.152 17.881 19.000 0.056 0.000 0.822 60 A HN 0.495 nan 8.150 nan 0.000 0.443 61 A N -0.567 122.368 122.820 0.190 0.000 1.933 61 A HA -0.146 4.174 4.320 0.000 0.000 0.218 61 A C 2.266 180.046 177.584 0.327 0.000 1.175 61 A CA 1.660 53.874 52.037 0.296 0.000 0.628 61 A CB -0.478 18.697 19.000 0.291 0.000 0.814 61 A HN 0.551 nan 8.150 nan 0.000 0.444 62 R N -0.295 120.301 120.500 0.160 0.000 2.066 62 R HA -0.141 4.199 4.340 0.000 0.000 0.232 62 R C 1.764 177.985 176.300 -0.132 0.000 1.131 62 R CA 1.603 57.505 56.100 -0.330 0.000 0.955 62 R CB -0.338 29.785 30.300 -0.296 0.000 0.851 62 R HN 0.498 nan 8.270 nan 0.000 0.432 63 N N 0.142 118.845 118.700 0.005 0.000 2.069 63 N HA -0.229 4.511 4.740 0.000 0.000 0.191 63 N C 1.523 177.060 175.510 0.046 0.000 1.031 63 N CA 1.472 54.535 53.050 0.022 0.000 0.852 63 N CB -0.673 37.848 38.487 0.057 0.000 1.018 63 N HN 0.307 nan 8.380 nan 0.000 0.423 64 Y N 1.105 121.428 120.300 0.039 0.000 2.109 64 Y HA -0.088 4.462 4.550 0.000 0.000 0.285 64 Y C 2.307 178.261 175.900 0.090 0.000 1.131 64 Y CA 2.116 60.266 58.100 0.084 0.000 1.121 64 Y CB -0.485 38.071 38.460 0.159 0.000 0.987 64 Y HN 0.076 nan 8.280 nan 0.000 0.495 65 A N -0.519 122.464 122.820 0.271 0.000 1.970 65 A HA -0.043 4.277 4.320 0.000 0.000 0.216 65 A C 1.749 179.328 177.584 -0.009 0.000 1.170 65 A CA 1.719 53.881 52.037 0.207 0.000 0.645 65 A CB -0.211 19.035 19.000 0.409 0.000 0.816 65 A HN 0.561 nan 8.150 nan 0.000 0.447 66 E N -1.511 118.620 120.200 -0.116 0.000 2.572 66 E HA 0.329 4.679 4.350 0.000 0.000 0.220 66 E C 0.596 177.130 176.600 -0.109 0.000 0.945 66 E CA 0.570 56.886 56.400 -0.141 0.000 1.070 66 E CB 0.600 30.144 29.700 -0.261 0.000 1.090 66 E HN 0.721 nan 8.360 nan 0.000 0.506 67 G N 1.385 110.124 108.800 -0.102 0.000 2.721 67 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 67 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 67 G C 0.842 175.705 174.900 -0.062 0.000 1.236 67 G CA -0.095 44.960 45.100 -0.074 0.000 0.786 67 G HN 0.194 nan 8.290 nan 0.000 0.616 68 A N 0.783 123.580 122.820 -0.038 0.000 1.896 68 A HA 0.075 4.395 4.320 0.000 0.000 0.220 68 A C 2.782 180.352 177.584 -0.024 0.000 1.206 68 A CA 3.006 55.028 52.037 -0.024 0.000 0.647 68 A CB -0.825 18.167 19.000 -0.014 0.000 0.828 68 A HN 2.500 nan 8.150 nan 0.000 0.455 69 G N -1.118 107.668 108.800 -0.024 0.000 3.026 69 G HA2 0.398 4.359 3.960 0.000 0.000 0.208 69 G HA3 0.398 4.359 3.960 0.000 0.000 0.208 69 G C 0.712 175.606 174.900 -0.011 0.000 1.169 69 G CA 0.698 45.787 45.100 -0.019 0.000 0.788 69 G HN 0.804 nan 8.290 nan 0.000 0.533 70 G N -0.258 108.531 108.800 -0.019 0.000 2.535 70 G HA2 0.529 4.489 3.960 0.000 0.000 0.282 70 G HA3 0.529 4.489 3.960 0.000 0.000 0.282 70 G C -0.857 174.097 174.900 0.090 0.000 1.350 70 G CA -0.804 44.302 45.100 0.009 0.000 1.039 70 G HN 0.606 nan 8.290 nan 0.000 0.509 71 F N -1.597 118.257 119.950 -0.161 0.000 2.622 71 F HA 0.572 5.099 4.527 0.000 0.000 0.318 71 F C -1.638 174.099 175.800 -0.105 0.000 1.135 71 F CA -1.620 56.302 58.000 -0.130 0.000 1.015 71 F CB 1.174 40.148 39.000 -0.044 0.000 1.275 71 F HN 0.299 nan 8.300 nan 0.000 0.457 72 F N 4.717 124.442 119.950 -0.375 0.000 2.557 72 F HA 0.214 4.741 4.527 0.000 0.000 0.384 72 F C 1.646 176.914 175.800 -0.886 0.000 1.057 72 F CA 0.106 57.836 58.000 -0.451 0.000 1.169 72 F CB 1.032 39.885 39.000 -0.246 0.000 1.070 72 F HN 0.719 nan 8.300 nan 0.000 0.554 73 K N 2.019 122.094 120.400 -0.541 0.000 2.360 73 K HA -0.084 4.236 4.320 0.000 0.000 0.201 73 K C 1.781 178.195 176.600 -0.310 0.000 1.046 73 K CA 1.219 57.162 56.287 -0.572 0.000 0.945 73 K CB -0.043 32.327 32.500 -0.217 0.000 0.750 73 K HN 0.902 nan 8.250 nan 0.000 0.464 74 G N 0.109 108.785 108.800 -0.206 0.000 2.865 74 G HA2 -0.006 3.954 3.960 0.000 0.000 0.204 74 G HA3 -0.006 3.954 3.960 0.000 0.000 0.204 74 G C 1.315 176.131 174.900 -0.141 0.000 1.140 74 G CA -0.206 44.802 45.100 -0.154 0.000 0.842 74 G HN 0.097 nan 8.290 nan 0.000 0.631 75 I N 1.559 122.033 120.570 -0.160 0.000 2.163 75 I HA -0.135 4.035 4.170 0.000 0.000 0.243 75 I C 1.470 177.565 176.117 -0.038 0.000 1.085 75 I CA 1.344 62.556 61.300 -0.146 0.000 1.347 75 I CB 0.038 37.854 38.000 -0.307 0.000 1.044 75 I HN 0.100 nan 8.210 nan 0.000 0.408 76 D N 0.538 120.949 120.400 0.018 0.000 2.339 76 D HA 0.117 4.757 4.640 0.000 0.000 0.217 76 D C 1.504 177.887 176.300 0.139 0.000 1.050 76 D CA 0.392 54.452 54.000 0.099 0.000 0.856 76 D CB 0.475 41.393 40.800 0.196 0.000 0.922 76 D HN 0.276 nan 8.370 nan 0.000 0.518 77 A N 0.295 123.146 122.820 0.051 0.000 2.307 77 A HA 0.182 4.502 4.320 0.000 0.000 0.218 77 A C 0.740 178.372 177.584 0.080 0.000 1.228 77 A CA -0.185 51.929 52.037 0.128 0.000 0.857 77 A CB -0.164 18.874 19.000 0.063 0.000 0.897 77 A HN 0.082 nan 8.150 nan 0.000 0.495 78 L N 1.345 122.607 121.223 0.065 0.000 2.278 78 L HA 0.240 4.580 4.340 0.000 0.000 0.287 78 L C -0.921 176.014 176.870 0.109 0.000 1.072 78 L CA -1.490 53.405 54.840 0.091 0.000 0.819 78 L CB 1.000 43.093 42.059 0.058 0.000 1.176 78 L HN 0.147 nan 8.230 nan 0.000 0.435 79 P HA -0.153 nan 4.420 nan 0.000 0.215 79 P C 0.205 177.545 177.300 0.068 0.000 1.157 79 P CA 1.168 64.335 63.100 0.111 0.000 0.874 79 P CB 0.245 32.028 31.700 0.138 0.000 0.790 80 L N 0.937 122.194 121.223 0.055 0.000 2.276 80 L HA 0.315 4.655 4.340 0.000 0.000 0.286 80 L C 0.871 177.751 176.870 0.018 0.000 1.061 80 L CA 0.223 55.078 54.840 0.026 0.000 0.807 80 L CB 0.427 42.490 42.059 0.007 0.000 1.177 80 L HN 0.111 nan 8.230 nan 0.000 0.429 81 T N -0.407 114.156 114.554 0.014 0.000 2.906 81 T HA 0.951 5.301 4.350 0.000 0.000 0.295 81 T C -0.107 174.596 174.700 0.006 0.000 1.075 81 T CA -0.657 61.446 62.100 0.004 0.000 1.005 81 T CB 2.792 71.668 68.868 0.014 0.000 1.136 81 T HN 0.824 nan 8.240 nan 0.000 0.498 82 G N 0.171 108.969 108.800 -0.003 0.000 2.550 82 G HA2 0.558 4.518 3.960 0.000 0.000 0.293 82 G HA3 0.558 4.518 3.960 0.000 0.000 0.293 82 G C -2.204 172.713 174.900 0.028 0.000 1.402 82 G CA -0.934 44.179 45.100 0.021 0.000 0.784 82 G HN 0.738 nan 8.290 nan 0.000 0.482 83 Q N -0.515 119.332 119.800 0.077 0.000 2.309 83 Q HA 0.674 5.014 4.340 0.000 0.000 0.264 83 Q C -1.132 175.012 176.000 0.239 0.000 1.008 83 Q CA -0.743 55.140 55.803 0.132 0.000 0.853 83 Q CB 2.230 31.047 28.738 0.131 0.000 1.314 83 Q HN 0.713 nan 8.270 nan 0.000 0.448 84 Y N -1.604 118.766 120.300 0.117 0.000 2.477 84 Y HA 0.755 5.305 4.550 0.000 0.000 0.347 84 Y C -0.627 175.399 175.900 0.210 0.000 0.981 84 Y CA -1.910 56.275 58.100 0.143 0.000 1.033 84 Y CB 0.405 38.940 38.460 0.126 0.000 1.245 84 Y HN 0.602 nan 8.280 nan 0.000 0.455 85 T N 0.330 114.976 114.554 0.153 0.000 2.882 85 T HA 0.460 4.810 4.350 0.000 0.000 0.287 85 T C -0.381 174.218 174.700 -0.169 0.000 1.014 85 T CA 0.174 62.287 62.100 0.022 0.000 1.049 85 T CB 0.669 69.623 68.868 0.144 0.000 1.001 85 T HN 1.014 nan 8.240 nan 0.000 0.525 86 H N -1.849 117.174 119.070 -0.078 0.000 3.109 86 H HA 0.282 4.838 4.556 0.000 0.000 0.248 86 H C -0.443 174.818 175.328 -0.112 0.000 1.177 86 H CA -1.168 54.762 56.048 -0.196 0.000 0.977 86 H CB -1.388 28.291 29.762 -0.138 0.000 2.165 86 H HN 0.703 nan 8.280 nan 0.000 0.693 87 Y N 0.789 121.009 120.300 -0.133 0.000 2.550 87 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 87 Y C 0.543 176.413 175.900 -0.049 0.000 1.245 87 Y CA -0.643 57.416 58.100 -0.069 0.000 1.462 87 Y CB 0.365 38.785 38.460 -0.068 0.000 1.340 87 Y HN 0.316 nan 8.280 nan 0.000 0.604 88 A N 3.845 126.696 122.820 0.050 0.000 2.717 88 A HA 0.826 5.146 4.320 0.000 0.000 0.262 88 A C -0.805 176.799 177.584 0.034 0.000 1.483 88 A CA -0.999 51.025 52.037 -0.021 0.000 0.889 88 A CB 0.418 19.413 19.000 -0.008 0.000 1.604 88 A HN 0.820 nan 8.150 nan 0.000 0.523 89 L N 0.018 121.247 121.223 0.010 0.000 2.371 89 L HA 0.367 4.707 4.340 0.000 0.000 0.262 89 L C -0.355 176.528 176.870 0.022 0.000 1.006 89 L CA -0.827 54.022 54.840 0.016 0.000 0.818 89 L CB 1.882 43.952 42.059 0.018 0.000 1.354 89 L HN 0.774 nan 8.230 nan 0.000 0.415 90 N N 1.907 120.601 118.700 -0.010 0.000 2.444 90 N HA 0.047 4.787 4.740 0.000 0.000 0.271 90 N C 0.554 176.059 175.510 -0.008 0.000 1.069 90 N CA 0.003 53.047 53.050 -0.010 0.000 0.965 90 N CB 1.678 40.144 38.487 -0.036 0.000 1.092 90 N HN 0.656 nan 8.380 nan 0.000 0.476 91 K N 3.620 124.003 120.400 -0.028 0.000 2.074 91 K HA -0.211 4.109 4.320 0.000 0.000 0.209 91 K C 1.006 177.543 176.600 -0.105 0.000 1.048 91 K CA 1.707 57.911 56.287 -0.137 0.000 0.926 91 K CB 0.240 32.486 32.500 -0.424 0.000 0.713 91 K HN 0.414 nan 8.250 nan 0.000 0.444 92 K N -0.200 120.151 120.400 -0.081 0.000 1.975 92 K HA -0.082 4.238 4.320 0.000 0.000 0.210 92 K C 2.277 178.863 176.600 -0.024 0.000 1.041 92 K CA 2.133 58.388 56.287 -0.052 0.000 0.942 92 K CB -0.920 31.552 32.500 -0.046 0.000 0.729 92 K HN 0.390 nan 8.250 nan 0.000 0.439 93 T N -2.312 112.229 114.554 -0.021 0.000 2.995 93 T HA 0.060 4.410 4.350 0.000 0.000 0.269 93 T C 1.532 176.230 174.700 -0.003 0.000 1.091 93 T CA 0.795 62.888 62.100 -0.011 0.000 1.128 93 T CB -0.505 68.355 68.868 -0.015 0.000 0.891 93 T HN 0.410 nan 8.240 nan 0.000 0.492 94 G N 1.447 110.243 108.800 -0.006 0.000 2.179 94 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 94 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 94 G C -0.075 174.822 174.900 -0.005 0.000 1.010 94 G CA 0.461 45.561 45.100 0.001 0.000 0.736 94 G HN 0.707 nan 8.290 nan 0.000 0.513 95 K N 0.104 120.489 120.400 -0.026 0.000 2.139 95 K HA 0.513 4.833 4.320 0.000 0.000 0.243 95 K C -2.512 174.025 176.600 -0.104 0.000 0.983 95 K CA -2.216 54.040 56.287 -0.052 0.000 0.890 95 K CB 1.255 33.723 32.500 -0.054 0.000 1.090 95 K HN -0.050 nan 8.250 nan 0.000 0.445 96 P HA -0.031 nan 4.420 nan 0.000 0.268 96 P C -1.143 175.829 177.300 -0.546 0.000 1.205 96 P CA 0.140 63.050 63.100 -0.316 0.000 0.771 96 P CB 0.463 31.835 31.700 -0.547 0.000 0.858 97 D N 1.719 121.918 120.400 -0.335 0.000 2.381 97 D HA 0.133 4.773 4.640 0.000 0.000 0.235 97 D C 0.272 176.427 176.300 -0.241 0.000 1.068 97 D CA -0.416 53.417 54.000 -0.277 0.000 0.832 97 D CB 0.689 41.442 40.800 -0.078 0.000 1.101 97 D HN 0.274 nan 8.370 nan 0.000 0.515 98 Y N 1.511 121.846 120.300 0.058 0.000 2.421 98 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 98 Y C 1.101 177.050 175.900 0.081 0.000 1.136 98 Y CA 0.347 58.481 58.100 0.056 0.000 1.255 98 Y CB 0.263 38.726 38.460 0.005 0.000 0.991 98 Y HN 0.130 nan 8.280 nan 0.000 0.552 99 V N 0.731 120.757 119.914 0.186 0.000 2.304 99 V HA 0.199 4.319 4.120 0.000 0.000 0.278 99 V C 0.302 176.467 176.094 0.117 0.000 1.018 99 V CA -0.887 61.511 62.300 0.164 0.000 0.814 99 V CB 1.002 32.901 31.823 0.126 0.000 1.021 99 V HN 0.088 nan 8.190 nan 0.000 0.440 100 T N 3.317 117.972 114.554 0.168 0.000 2.816 100 T HA 0.312 4.662 4.350 0.000 0.000 0.282 100 T C -0.160 174.599 174.700 0.098 0.000 0.993 100 T CA -0.395 61.775 62.100 0.118 0.000 0.994 100 T CB 0.983 69.944 68.868 0.155 0.000 1.025 100 T HN 0.906 nan 8.240 nan 0.000 0.529 101 D N 0.238 120.671 120.400 0.056 0.000 2.592 101 D HA 0.309 4.949 4.640 0.000 0.000 0.259 101 D C 1.216 177.620 176.300 0.174 0.000 1.144 101 D CA -0.547 53.498 54.000 0.075 0.000 1.080 101 D CB 0.712 41.489 40.800 -0.038 0.000 1.225 101 D HN 0.425 nan 8.370 nan 0.000 0.619 102 S N -0.967 114.881 115.700 0.246 0.000 2.383 102 S HA -0.083 4.387 4.470 0.000 0.000 0.227 102 S C 1.978 176.586 174.600 0.013 0.000 1.026 102 S CA 1.554 59.880 58.200 0.211 0.000 0.981 102 S CB -0.800 62.542 63.200 0.237 0.000 0.818 102 S HN 0.585 nan 8.310 nan 0.000 0.472 103 A N 1.462 124.262 122.820 -0.032 0.000 1.858 103 A HA 0.158 4.478 4.320 0.000 0.000 0.216 103 A C 2.465 179.919 177.584 -0.217 0.000 1.190 103 A CA 1.921 53.878 52.037 -0.134 0.000 0.617 103 A CB -1.472 17.456 19.000 -0.120 0.000 0.827 103 A HN 0.728 nan 8.150 nan 0.000 0.443 104 A N 0.106 122.816 122.820 -0.184 0.000 1.972 104 A HA -0.071 4.250 4.320 0.000 0.000 0.219 104 A C 2.474 179.930 177.584 -0.213 0.000 1.169 104 A CA 2.353 54.261 52.037 -0.214 0.000 0.635 104 A CB -0.847 18.059 19.000 -0.156 0.000 0.810 104 A HN 0.881 nan 8.150 nan 0.000 0.446 105 S N 0.122 115.728 115.700 -0.157 0.000 2.377 105 S HA 0.138 4.608 4.470 0.000 0.000 0.223 105 S C 2.169 176.463 174.600 -0.511 0.000 1.030 105 S CA 1.025 59.140 58.200 -0.142 0.000 0.970 105 S CB -0.760 62.498 63.200 0.096 0.000 0.830 105 S HN 0.835 nan 8.310 nan 0.000 0.473 106 A N 1.985 124.311 122.820 -0.824 0.000 1.908 106 A HA -0.071 4.249 4.320 0.000 0.000 0.218 106 A C 2.385 179.276 177.584 -1.155 0.000 1.181 106 A CA 2.166 53.231 52.037 -1.620 0.000 0.627 106 A CB -1.719 16.770 19.000 -0.852 0.000 0.818 106 A HN 0.542 nan 8.150 nan 0.000 0.445 107 T N 0.086 114.262 114.554 -0.630 0.000 2.833 107 T HA 0.011 4.361 4.350 0.000 0.000 0.269 107 T C 2.155 176.616 174.700 -0.398 0.000 1.054 107 T CA 1.436 63.266 62.100 -0.450 0.000 1.135 107 T CB -0.352 68.306 68.868 -0.350 0.000 0.869 107 T HN 0.607 nan 8.240 nan 0.000 0.466 108 A N 1.347 123.955 122.820 -0.352 0.000 1.873 108 A HA -0.052 4.268 4.320 0.000 0.000 0.215 108 A C 2.132 179.683 177.584 -0.054 0.000 1.186 108 A CA 1.600 53.510 52.037 -0.211 0.000 0.616 108 A CB -1.006 17.901 19.000 -0.155 0.000 0.823 108 A HN 0.835 nan 8.150 nan 0.000 0.442 109 W N 1.259 122.571 121.300 0.020 0.000 2.584 109 W HA 0.026 4.686 4.660 0.000 0.000 0.264 109 W C 1.638 178.279 176.519 0.204 0.000 1.264 109 W CA 1.270 58.697 57.345 0.136 0.000 1.306 109 W CB -0.946 28.613 29.460 0.165 0.000 1.110 109 W HN 0.326 nan 8.180 nan 0.000 0.606 110 S N -1.803 113.916 115.700 0.032 0.000 2.517 110 S HA 0.161 4.631 4.470 0.000 0.000 0.214 110 S C 1.285 175.930 174.600 0.075 0.000 0.991 110 S CA 0.819 59.125 58.200 0.176 0.000 0.906 110 S CB -0.152 63.035 63.200 -0.023 0.000 0.789 110 S HN 0.203 nan 8.310 nan 0.000 0.513 111 T N 0.056 114.404 114.554 -0.343 0.000 3.028 111 T HA 0.493 4.843 4.350 0.000 0.000 0.250 111 T C 1.274 175.052 174.700 -1.537 0.000 0.979 111 T CA 0.537 62.165 62.100 -0.787 0.000 1.004 111 T CB 0.339 68.943 68.868 -0.441 0.000 1.120 111 T HN 0.723 nan 8.240 nan 0.000 0.482 112 G N 1.344 109.568 108.800 -0.961 0.000 2.157 112 G HA2 -0.159 3.801 3.960 0.000 0.000 0.239 112 G HA3 -0.159 3.801 3.960 0.000 0.000 0.239 112 G C 0.011 174.761 174.900 -0.251 0.000 0.982 112 G CA 0.176 44.923 45.100 -0.588 0.000 0.650 112 G HN 0.710 nan 8.290 nan 0.000 0.527 113 V N 0.628 120.324 119.914 -0.364 0.000 2.656 113 V HA 0.714 4.834 4.120 0.000 0.000 0.307 113 V C 0.047 175.987 176.094 -0.257 0.000 1.051 113 V CA -1.227 60.889 62.300 -0.307 0.000 0.893 113 V CB 1.691 33.207 31.823 -0.510 0.000 0.999 113 V HN 0.189 nan 8.190 nan 0.000 0.426 114 K N 2.657 122.940 120.400 -0.194 0.000 2.180 114 K HA 0.498 4.818 4.320 0.000 0.000 0.251 114 K C -0.085 176.415 176.600 -0.167 0.000 1.014 114 K CA 0.029 56.204 56.287 -0.186 0.000 0.913 114 K CB 1.368 33.776 32.500 -0.154 0.000 1.008 114 K HN 0.885 nan 8.250 nan 0.000 0.490 115 T N -0.283 114.179 114.554 -0.153 0.000 2.711 115 T HA 0.387 4.737 4.350 0.000 0.000 0.302 115 T C -1.448 173.203 174.700 -0.083 0.000 1.373 115 T CA -0.798 61.227 62.100 -0.124 0.000 1.000 115 T CB 0.279 69.005 68.868 -0.238 0.000 1.483 115 T HN 0.411 nan 8.240 nan 0.000 0.499 116 Y N 1.078 121.328 120.300 -0.084 0.000 2.300 116 Y HA 0.649 5.199 4.550 0.000 0.000 0.328 116 Y C 0.481 176.344 175.900 -0.061 0.000 1.270 116 Y CA -1.248 56.812 58.100 -0.066 0.000 1.352 116 Y CB 0.011 38.439 38.460 -0.054 0.000 1.286 116 Y HN 0.379 nan 8.280 nan 0.000 0.536 117 N N 1.205 119.927 118.700 0.036 0.000 2.452 117 N HA 0.314 5.054 4.740 0.000 0.000 0.266 117 N C 0.931 176.415 175.510 -0.043 0.000 1.209 117 N CA 1.120 54.147 53.050 -0.038 0.000 0.929 117 N CB 0.844 39.332 38.487 0.002 0.000 1.063 117 N HN 1.083 nan 8.380 nan 0.000 0.472 118 G N 0.210 108.919 108.800 -0.152 0.000 2.253 118 G HA2 -0.160 3.800 3.960 0.000 0.000 0.209 118 G HA3 -0.160 3.800 3.960 0.000 0.000 0.209 118 G C 0.127 174.884 174.900 -0.238 0.000 0.997 118 G CA -0.002 45.032 45.100 -0.111 0.000 0.640 118 G HN 0.855 nan 8.290 nan 0.000 0.496 119 A N 0.573 123.040 122.820 -0.588 0.000 2.354 119 A HA 0.784 5.105 4.320 0.000 0.000 0.269 119 A C 0.004 177.377 177.584 -0.350 0.000 1.109 119 A CA 0.015 51.685 52.037 -0.613 0.000 0.800 119 A CB 0.516 18.820 19.000 -1.160 0.000 1.045 119 A HN 0.804 nan 8.150 nan 0.000 0.489 120 L N 2.261 123.345 121.223 -0.232 0.000 2.342 120 L HA 0.530 4.870 4.340 0.000 0.000 0.276 120 L C 1.125 177.860 176.870 -0.224 0.000 0.997 120 L CA 0.148 54.858 54.840 -0.217 0.000 0.838 120 L CB 1.510 43.472 42.059 -0.162 0.000 1.224 120 L HN 1.214 nan 8.230 nan 0.000 0.416 121 G N 2.976 111.612 108.800 -0.273 0.000 2.155 121 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 121 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 121 G C -0.059 174.855 174.900 0.024 0.000 0.983 121 G CA 0.364 45.296 45.100 -0.281 0.000 0.676 121 G HN 0.652 nan 8.290 nan 0.000 0.528 122 V N -2.009 117.900 119.914 -0.007 0.000 2.789 122 V HA 0.791 4.911 4.120 0.000 0.000 0.311 122 V C 0.152 176.280 176.094 0.056 0.000 1.073 122 V CA -0.708 61.654 62.300 0.103 0.000 0.921 122 V CB 1.985 33.868 31.823 0.100 0.000 1.009 122 V HN 0.393 nan 8.190 nan 0.000 0.426 123 D N 3.308 123.802 120.400 0.157 0.000 2.414 123 D HA 0.140 4.780 4.640 0.000 0.000 0.259 123 D C 1.320 177.667 176.300 0.079 0.000 1.269 123 D CA -0.028 54.001 54.000 0.048 0.000 1.028 123 D CB 0.531 41.380 40.800 0.082 0.000 1.093 123 D HN 0.821 nan 8.370 nan 0.000 0.545 124 I N -3.199 117.345 120.570 -0.042 0.000 3.083 124 I HA -0.086 4.084 4.170 0.000 0.000 0.273 124 I C 0.747 176.869 176.117 0.010 0.000 1.297 124 I CA 0.734 62.066 61.300 0.053 0.000 1.452 124 I CB -0.502 37.487 38.000 -0.018 0.000 1.078 124 I HN 0.204 nan 8.210 nan 0.000 0.484 125 H N 1.838 120.971 119.070 0.104 0.000 2.539 125 H HA 0.235 4.791 4.556 0.000 0.000 0.269 125 H C 0.305 175.672 175.328 0.065 0.000 0.980 125 H CA 0.175 56.255 56.048 0.054 0.000 1.152 125 H CB -0.202 29.587 29.762 0.045 0.000 1.407 125 H HN 0.540 nan 8.280 nan 0.000 0.564 126 E N 0.041 120.363 120.200 0.204 0.000 3.070 126 E HA -0.190 4.160 4.350 0.000 0.000 0.285 126 E C 0.334 177.010 176.600 0.125 0.000 0.972 126 E CA 0.373 56.883 56.400 0.183 0.000 0.915 126 E CB -0.889 28.895 29.700 0.140 0.000 1.466 126 E HN 0.334 nan 8.360 nan 0.000 0.432 127 K N 2.105 122.578 120.400 0.123 0.000 2.234 127 K HA 0.163 4.483 4.320 0.000 0.000 0.282 127 K C -0.377 176.209 176.600 -0.024 0.000 1.039 127 K CA -0.287 56.012 56.287 0.020 0.000 0.928 127 K CB 0.640 33.139 32.500 -0.001 0.000 1.039 127 K HN 0.027 nan 8.250 nan 0.000 0.470 128 D N 2.446 122.807 120.400 -0.064 0.000 2.304 128 D HA 0.184 4.824 4.640 0.000 0.000 0.247 128 D C -0.227 175.973 176.300 -0.167 0.000 1.089 128 D CA -0.073 53.936 54.000 0.015 0.000 0.910 128 D CB 0.799 41.596 40.800 -0.005 0.000 1.199 128 D HN 0.408 nan 8.370 nan 0.000 0.426 129 H N -0.314 118.811 119.070 0.092 0.000 2.797 129 H HA 0.396 4.952 4.556 0.000 0.000 0.372 129 H C -2.343 173.054 175.328 0.115 0.000 1.168 129 H CA -1.846 54.215 56.048 0.023 0.000 1.163 129 H CB 2.053 31.785 29.762 -0.050 0.000 1.778 129 H HN 0.396 nan 8.280 nan 0.000 0.551 130 P HA 0.005 nan 4.420 nan 0.000 0.275 130 P C 0.120 177.512 177.300 0.155 0.000 1.228 130 P CA -0.235 62.970 63.100 0.176 0.000 0.786 130 P CB 1.066 32.823 31.700 0.095 0.000 0.927 131 T N -0.535 114.113 114.554 0.156 0.000 2.881 131 T HA 0.198 4.548 4.350 0.000 0.000 0.278 131 T C 1.234 175.996 174.700 0.103 0.000 0.982 131 T CA -0.641 61.518 62.100 0.098 0.000 0.989 131 T CB 0.497 69.382 68.868 0.028 0.000 1.058 131 T HN 0.206 nan 8.240 nan 0.000 0.529 132 I N 1.061 121.676 120.570 0.076 0.000 2.493 132 I HA 0.044 4.214 4.170 0.000 0.000 0.254 132 I C 1.974 177.861 176.117 -0.384 0.000 1.160 132 I CA 1.041 62.218 61.300 -0.204 0.000 1.445 132 I CB -0.506 37.243 38.000 -0.419 0.000 1.086 132 I HN 0.777 nan 8.210 nan 0.000 0.433 133 L N -0.072 120.999 121.223 -0.255 0.000 2.072 133 L HA -0.138 4.202 4.340 0.000 0.000 0.205 133 L C 2.298 179.160 176.870 -0.014 0.000 1.079 133 L CA 1.430 56.205 54.840 -0.108 0.000 0.752 133 L CB -0.423 41.701 42.059 0.107 0.000 0.906 133 L HN 0.216 nan 8.230 nan 0.000 0.436 134 E N -0.431 119.778 120.200 0.015 0.000 2.153 134 E HA -0.234 4.116 4.350 0.000 0.000 0.194 134 E C 2.142 178.752 176.600 0.017 0.000 0.988 134 E CA 1.565 57.991 56.400 0.043 0.000 0.811 134 E CB -0.106 29.642 29.700 0.080 0.000 0.746 134 E HN 0.579 nan 8.360 nan 0.000 0.466 135 M N 0.020 119.611 119.600 -0.015 0.000 2.236 135 M HA -0.019 4.462 4.480 0.000 0.000 0.266 135 M C 2.445 178.717 176.300 -0.047 0.000 1.070 135 M CA 1.000 56.281 55.300 -0.030 0.000 1.137 135 M CB -0.001 32.570 32.600 -0.049 0.000 1.378 135 M HN 0.105 nan 8.290 nan 0.000 0.426 136 A N 0.699 123.474 122.820 -0.075 0.000 1.898 136 A HA -0.193 4.127 4.320 0.000 0.000 0.216 136 A C 2.128 179.723 177.584 0.018 0.000 1.181 136 A CA 1.898 53.914 52.037 -0.035 0.000 0.620 136 A CB -0.622 18.367 19.000 -0.019 0.000 0.819 136 A HN 0.430 nan 8.150 nan 0.000 0.442 137 K N -0.313 120.105 120.400 0.030 0.000 2.103 137 K HA -0.105 4.215 4.320 0.000 0.000 0.207 137 K C 2.042 178.660 176.600 0.030 0.000 1.048 137 K CA 1.275 57.588 56.287 0.044 0.000 0.930 137 K CB -0.288 32.243 32.500 0.051 0.000 0.716 137 K HN 0.389 nan 8.250 nan 0.000 0.444 138 A N 0.790 123.622 122.820 0.019 0.000 1.897 138 A HA 0.035 4.355 4.320 0.000 0.000 0.215 138 A C 2.240 179.832 177.584 0.013 0.000 1.181 138 A CA 1.398 53.445 52.037 0.015 0.000 0.620 138 A CB -0.663 18.344 19.000 0.012 0.000 0.821 138 A HN 0.419 nan 8.150 nan 0.000 0.443 139 A N -1.900 120.924 122.820 0.007 0.000 2.216 139 A HA 0.343 4.663 4.320 0.000 0.000 0.214 139 A C 1.877 179.471 177.584 0.017 0.000 1.160 139 A CA 1.617 53.658 52.037 0.006 0.000 0.725 139 A CB -0.845 18.151 19.000 -0.007 0.000 0.784 139 A HN 1.861 nan 8.150 nan 0.000 0.472 140 G N -2.574 106.241 108.800 0.025 0.000 2.231 140 G HA2 -0.143 3.817 3.960 0.000 0.000 0.206 140 G HA3 -0.143 3.817 3.960 0.000 0.000 0.206 140 G C -0.016 174.913 174.900 0.050 0.000 0.996 140 G CA -0.013 45.107 45.100 0.033 0.000 0.645 140 G HN 0.319 nan 8.290 nan 0.000 0.498 141 L N 1.834 123.093 121.223 0.059 0.000 2.467 141 L HA 0.629 4.969 4.340 0.000 0.000 0.270 141 L C 1.235 178.175 176.870 0.117 0.000 1.205 141 L CA 0.766 55.663 54.840 0.095 0.000 0.828 141 L CB 0.540 42.659 42.059 0.100 0.000 1.101 141 L HN 0.592 nan 8.230 nan 0.000 0.479 142 A N 1.061 123.975 122.820 0.157 0.000 2.340 142 A HA 0.662 4.982 4.320 0.000 0.000 0.268 142 A C 0.013 177.718 177.584 0.200 0.000 1.100 142 A CA -0.124 51.998 52.037 0.140 0.000 0.803 142 A CB 0.187 19.253 19.000 0.110 0.000 1.043 142 A HN 0.760 nan 8.150 nan 0.000 0.488 143 T N -0.770 113.879 114.554 0.158 0.000 2.893 143 T HA 0.778 5.128 4.350 0.000 0.000 0.291 143 T C -0.153 174.627 174.700 0.134 0.000 1.028 143 T CA -0.088 62.139 62.100 0.211 0.000 0.995 143 T CB 1.865 70.869 68.868 0.226 0.000 1.051 143 T HN 1.461 nan 8.240 nan 0.000 0.470 144 G N 0.697 109.571 108.800 0.123 0.000 2.612 144 G HA2 0.624 4.584 3.960 0.000 0.000 0.298 144 G HA3 0.624 4.584 3.960 0.000 0.000 0.298 144 G C -1.674 173.250 174.900 0.040 0.000 1.336 144 G CA -0.951 44.173 45.100 0.041 0.000 0.953 144 G HN 0.979 nan 8.290 nan 0.000 0.482 145 N N -0.144 118.581 118.700 0.042 0.000 2.571 145 N HA 0.401 5.141 4.740 0.000 0.000 0.286 145 N C -1.600 173.933 175.510 0.039 0.000 1.138 145 N CA -0.463 52.620 53.050 0.055 0.000 0.859 145 N CB 2.340 40.888 38.487 0.102 0.000 1.414 145 N HN 0.552 nan 8.380 nan 0.000 0.529 146 V N 1.724 121.648 119.914 0.017 0.000 2.735 146 V HA 0.901 5.021 4.120 0.000 0.000 0.310 146 V C -1.005 175.101 176.094 0.020 0.000 1.061 146 V CA -0.124 62.189 62.300 0.022 0.000 0.913 146 V CB 1.777 33.599 31.823 -0.002 0.000 1.005 146 V HN 0.609 nan 8.190 nan 0.000 0.428 147 S N 2.513 118.234 115.700 0.035 0.000 2.565 147 S HA 0.515 4.985 4.470 0.000 0.000 0.269 147 S C 0.406 175.027 174.600 0.035 0.000 1.153 147 S CA 0.173 58.390 58.200 0.029 0.000 0.835 147 S CB 1.891 65.118 63.200 0.045 0.000 1.122 147 S HN 1.550 nan 8.310 nan 0.000 0.462 148 T N 0.418 114.983 114.554 0.018 0.000 3.107 148 T HA 0.569 4.919 4.350 0.000 0.000 0.249 148 T C 0.762 175.486 174.700 0.040 0.000 1.096 148 T CA 0.391 62.503 62.100 0.019 0.000 1.012 148 T CB -0.042 68.817 68.868 -0.015 0.000 0.977 148 T HN 0.885 nan 8.240 nan 0.000 0.527 149 A N 2.131 124.979 122.820 0.047 0.000 2.242 149 A HA 0.576 4.896 4.320 0.000 0.000 0.304 149 A C 0.275 177.894 177.584 0.057 0.000 1.100 149 A CA -1.011 51.060 52.037 0.058 0.000 0.860 149 A CB 0.486 19.524 19.000 0.064 0.000 1.168 149 A HN 0.606 nan 8.150 nan 0.000 0.503 150 E N 0.412 120.647 120.200 0.058 0.000 2.384 150 E HA 0.112 4.462 4.350 0.000 0.000 0.266 150 E C -0.135 176.456 176.600 -0.014 0.000 1.012 150 E CA -0.735 55.690 56.400 0.043 0.000 0.901 150 E CB 0.345 30.087 29.700 0.070 0.000 0.967 150 E HN 0.365 nan 8.360 nan 0.000 0.435 151 L N 2.627 123.850 121.223 0.000 0.000 2.189 151 L HA -0.220 4.120 4.340 0.000 0.000 0.214 151 L C 2.017 178.802 176.870 -0.142 0.000 1.097 151 L CA 1.753 56.580 54.840 -0.021 0.000 0.764 151 L CB -1.349 40.745 42.059 0.058 0.000 0.900 151 L HN 0.648 nan 8.230 nan 0.000 0.436 152 Q N -1.018 118.589 119.800 -0.321 0.000 2.472 152 Q HA -0.040 4.300 4.340 0.000 0.000 0.208 152 Q C 0.585 176.170 176.000 -0.692 0.000 0.958 152 Q CA 0.041 55.444 55.803 -0.667 0.000 0.932 152 Q CB -0.185 27.805 28.738 -1.247 0.000 1.007 152 Q HN 0.381 nan 8.270 nan 0.000 0.508 153 D N -0.745 119.448 120.400 -0.345 0.000 2.368 153 D HA 0.152 4.792 4.640 0.000 0.000 0.240 153 D C 0.926 177.198 176.300 -0.046 0.000 1.169 153 D CA 0.563 54.510 54.000 -0.088 0.000 0.906 153 D CB 0.757 41.579 40.800 0.037 0.000 1.187 153 D HN 0.122 nan 8.370 nan 0.000 0.435 154 A N 1.493 124.329 122.820 0.027 0.000 1.908 154 A HA -0.200 4.120 4.320 0.000 0.000 0.218 154 A C 2.083 179.656 177.584 -0.019 0.000 1.181 154 A CA 2.290 54.325 52.037 -0.003 0.000 0.627 154 A CB -0.933 18.077 19.000 0.017 0.000 0.818 154 A HN 0.698 nan 8.150 nan 0.000 0.445 155 T N 0.321 114.901 114.554 0.044 0.000 2.737 155 T HA -0.067 4.283 4.350 0.000 0.000 0.265 155 T C -0.182 174.578 174.700 0.099 0.000 1.038 155 T CA 1.531 63.689 62.100 0.096 0.000 1.144 155 T CB -1.108 67.883 68.868 0.204 0.000 0.866 155 T HN 0.529 nan 8.240 nan 0.000 0.434 156 P HA 0.170 nan 4.420 nan 0.000 0.219 156 P C 1.546 178.859 177.300 0.022 0.000 1.154 156 P CA 1.024 64.165 63.100 0.069 0.000 0.826 156 P CB -0.180 31.549 31.700 0.049 0.000 0.795 157 A N 1.081 123.881 122.820 -0.034 0.000 1.940 157 A HA -0.084 4.236 4.320 0.000 0.000 0.219 157 A C 2.440 179.965 177.584 -0.097 0.000 1.176 157 A CA 2.052 54.043 52.037 -0.076 0.000 0.631 157 A CB -1.600 17.329 19.000 -0.118 0.000 0.814 157 A HN 0.219 nan 8.150 nan 0.000 0.446 158 A N -0.723 122.027 122.820 -0.117 0.000 2.186 158 A HA 0.037 4.357 4.320 0.000 0.000 0.219 158 A C 1.959 179.443 177.584 -0.165 0.000 1.159 158 A CA 1.249 53.171 52.037 -0.193 0.000 0.680 158 A CB -0.459 18.378 19.000 -0.271 0.000 0.787 158 A HN 0.500 nan 8.150 nan 0.000 0.467 159 L N -0.877 120.314 121.223 -0.053 0.000 2.446 159 L HA -0.008 4.332 4.340 0.000 0.000 0.219 159 L C 1.839 178.713 176.870 0.008 0.000 1.116 159 L CA 1.052 55.905 54.840 0.022 0.000 0.844 159 L CB 0.322 42.474 42.059 0.155 0.000 0.970 159 L HN 0.448 nan 8.230 nan 0.000 0.457 160 V N -5.414 114.485 119.914 -0.025 0.000 3.451 160 V HA 0.534 4.654 4.120 0.000 0.000 0.288 160 V C 0.435 176.521 176.094 -0.013 0.000 1.502 160 V CA -0.049 62.258 62.300 0.013 0.000 1.026 160 V CB 0.314 32.161 31.823 0.041 0.000 0.840 160 V HN 0.065 nan 8.190 nan 0.000 0.437 161 A N 0.139 122.877 122.820 -0.137 0.000 2.374 161 A HA 0.887 5.207 4.320 0.000 0.000 0.317 161 A C -1.247 176.129 177.584 -0.346 0.000 1.094 161 A CA -0.535 51.431 52.037 -0.118 0.000 0.765 161 A CB 0.965 19.917 19.000 -0.080 0.000 1.268 161 A HN 0.615 nan 8.150 nan 0.000 0.438 162 H N 0.242 119.299 119.070 -0.023 0.000 2.736 162 H HA 0.554 5.110 4.556 0.000 0.000 0.271 162 H C -0.884 174.436 175.328 -0.013 0.000 1.184 162 H CA -0.248 55.786 56.048 -0.022 0.000 1.378 162 H CB 1.213 30.967 29.762 -0.014 0.000 1.428 162 H HN 0.354 nan 8.280 nan 0.000 0.500 163 V N 1.793 121.724 119.914 0.028 0.000 2.789 163 V HA 0.154 4.274 4.120 0.000 0.000 0.311 163 V C 1.133 177.241 176.094 0.023 0.000 1.073 163 V CA -0.520 61.798 62.300 0.031 0.000 0.921 163 V CB 2.356 34.188 31.823 0.014 0.000 1.009 163 V HN 0.916 nan 8.190 nan 0.000 0.426 164 T N -0.749 113.845 114.554 0.067 0.000 3.118 164 T HA 0.089 4.439 4.350 0.000 0.000 0.260 164 T C 0.600 175.382 174.700 0.137 0.000 1.139 164 T CA 0.686 62.867 62.100 0.134 0.000 1.085 164 T CB 0.089 69.056 68.868 0.164 0.000 0.934 164 T HN 0.574 nan 8.240 nan 0.000 0.518 165 S N 0.822 116.562 115.700 0.066 0.000 2.649 165 S HA 0.348 4.818 4.470 0.000 0.000 0.274 165 S C 0.799 175.421 174.600 0.037 0.000 1.176 165 S CA -1.048 57.186 58.200 0.056 0.000 0.988 165 S CB 1.274 64.511 63.200 0.062 0.000 1.071 165 S HN 0.482 nan 8.310 nan 0.000 0.478 166 R N 3.344 123.859 120.500 0.025 0.000 2.341 166 R HA 0.025 4.365 4.340 0.000 0.000 0.213 166 R C 0.817 177.212 176.300 0.158 0.000 1.082 166 R CA 1.053 57.195 56.100 0.070 0.000 1.017 166 R CB -0.445 29.886 30.300 0.051 0.000 0.860 166 R HN 0.491 nan 8.270 nan 0.000 0.473 167 K N 0.277 120.715 120.400 0.065 0.000 2.426 167 K HA 0.110 4.430 4.320 0.000 0.000 0.193 167 K C 0.124 176.734 176.600 0.015 0.000 1.028 167 K CA 0.133 56.401 56.287 -0.033 0.000 1.047 167 K CB 0.417 32.865 32.500 -0.086 0.000 0.821 167 K HN 0.115 nan 8.250 nan 0.000 0.513 168 c N 2.584 121.248 118.600 0.108 0.000 3.247 168 c HA 0.156 4.726 4.570 0.000 0.000 0.573 168 c C 1.249 175.446 174.090 0.179 0.000 1.106 168 c CA -0.824 55.565 56.329 0.099 0.000 1.209 168 c CB -2.246 40.298 42.510 0.058 0.000 1.460 168 c HN 0.359 nan 8.230 nan 0.000 0.634 169 Y N 1.711 121.979 120.300 -0.054 0.000 2.114 169 Y HA 0.118 4.668 4.550 0.000 0.000 0.284 169 Y C 1.858 177.691 175.900 -0.111 0.000 1.143 169 Y CA 1.616 59.669 58.100 -0.078 0.000 1.135 169 Y CB -0.671 37.747 38.460 -0.070 0.000 0.980 169 Y HN 0.530 nan 8.280 nan 0.000 0.499 170 G N -3.151 105.697 108.800 0.081 0.000 2.949 170 G HA2 0.379 4.339 3.960 0.000 0.000 0.285 170 G HA3 0.379 4.339 3.960 0.000 0.000 0.285 170 G C -2.150 172.745 174.900 -0.009 0.000 1.395 170 G CA -1.136 43.952 45.100 -0.020 0.000 0.901 170 G HN -0.219 nan 8.290 nan 0.000 0.519 171 P HA -0.267 nan 4.420 nan 0.000 0.221 171 P C 2.375 179.674 177.300 -0.002 0.000 1.160 171 P CA 3.173 66.268 63.100 -0.007 0.000 0.933 171 P CB 0.133 31.829 31.700 -0.007 0.000 0.793 172 S N -1.181 114.516 115.700 -0.004 0.000 2.357 172 S HA -0.082 4.388 4.470 0.000 0.000 0.221 172 S C 2.113 176.708 174.600 -0.008 0.000 1.031 172 S CA 1.224 59.421 58.200 -0.006 0.000 0.982 172 S CB -1.453 61.742 63.200 -0.008 0.000 0.853 172 S HN 0.145 nan 8.310 nan 0.000 0.458 173 A N 1.798 124.612 122.820 -0.009 0.000 1.902 173 A HA -0.020 4.300 4.320 0.000 0.000 0.217 173 A C 2.439 180.020 177.584 -0.005 0.000 1.181 173 A CA 2.146 54.172 52.037 -0.017 0.000 0.623 173 A CB -1.714 17.272 19.000 -0.023 0.000 0.818 173 A HN 0.618 nan 8.150 nan 0.000 0.443 174 T N -0.055 114.504 114.554 0.007 0.000 2.746 174 T HA -0.120 4.230 4.350 0.000 0.000 0.267 174 T C 2.218 176.923 174.700 0.008 0.000 1.039 174 T CA 1.519 63.627 62.100 0.013 0.000 1.142 174 T CB -0.406 68.471 68.868 0.015 0.000 0.866 174 T HN 0.447 nan 8.240 nan 0.000 0.444 175 S N 1.765 117.467 115.700 0.004 0.000 2.368 175 S HA -0.259 4.211 4.470 0.000 0.000 0.226 175 S C 2.348 176.949 174.600 0.000 0.000 1.044 175 S CA 1.942 60.144 58.200 0.003 0.000 1.062 175 S CB -0.414 62.786 63.200 0.000 0.000 0.931 175 S HN 0.814 nan 8.310 nan 0.000 0.440 176 Q N 0.327 120.124 119.800 -0.004 0.000 2.204 176 Q HA 0.089 4.429 4.340 0.000 0.000 0.198 176 Q C 1.620 177.617 176.000 -0.004 0.000 0.946 176 Q CA 0.886 56.685 55.803 -0.006 0.000 0.859 176 Q CB -0.247 28.484 28.738 -0.011 0.000 0.946 176 Q HN 0.356 nan 8.270 nan 0.000 0.474 177 K N -0.294 120.104 120.400 -0.003 0.000 2.284 177 K HA 0.169 4.489 4.320 0.000 0.000 0.198 177 K C 0.056 176.664 176.600 0.014 0.000 1.048 177 K CA 0.459 56.747 56.287 0.002 0.000 0.987 177 K CB 0.780 33.277 32.500 -0.005 0.000 0.800 177 K HN 0.117 nan 8.250 nan 0.000 0.486 178 c N 1.424 120.035 118.600 0.017 0.000 3.418 178 c HA 0.281 4.852 4.570 0.000 0.000 0.238 178 c C -2.170 171.932 174.090 0.020 0.000 1.205 178 c CA -1.279 55.066 56.329 0.026 0.000 1.376 178 c CB 0.719 43.249 42.510 0.035 0.000 1.826 178 c HN 0.189 nan 8.230 nan 0.000 0.513 179 P HA -0.002 nan 4.420 nan 0.000 0.218 179 P C 1.741 179.048 177.300 0.012 0.000 1.152 179 P CA 1.343 64.449 63.100 0.010 0.000 0.826 179 P CB 0.206 31.909 31.700 0.006 0.000 0.790 180 G N -0.581 108.228 108.800 0.015 0.000 2.498 180 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 180 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 180 G C 1.232 176.143 174.900 0.018 0.000 1.119 180 G CA 0.721 45.830 45.100 0.015 0.000 0.766 180 G HN 0.327 nan 8.290 nan 0.000 0.552 181 N N 0.185 118.899 118.700 0.023 0.000 2.405 181 N HA 0.284 5.024 4.740 0.000 0.000 0.175 181 N C 1.131 176.654 175.510 0.023 0.000 1.051 181 N CA 0.146 53.213 53.050 0.027 0.000 0.899 181 N CB 0.241 38.749 38.487 0.035 0.000 1.000 181 N HN 0.275 nan 8.380 nan 0.000 0.451 182 A N 0.989 123.820 122.820 0.019 0.000 2.546 182 A HA -0.007 4.313 4.320 0.000 0.000 0.243 182 A C 1.304 178.898 177.584 0.018 0.000 1.063 182 A CA -0.167 51.880 52.037 0.016 0.000 0.757 182 A CB 0.041 19.049 19.000 0.012 0.000 0.991 182 A HN 0.301 nan 8.150 nan 0.000 0.503 183 L N 2.633 123.869 121.223 0.022 0.000 2.021 183 L HA -0.254 4.086 4.340 0.000 0.000 0.215 183 L C 2.225 179.108 176.870 0.020 0.000 1.074 183 L CA 2.893 57.749 54.840 0.027 0.000 0.760 183 L CB -0.665 41.417 42.059 0.038 0.000 0.889 183 L HN 0.876 nan 8.230 nan 0.000 0.433 184 E N -0.339 119.871 120.200 0.016 0.000 2.049 184 E HA -0.254 4.097 4.350 0.000 0.000 0.198 184 E C 1.878 178.482 176.600 0.007 0.000 1.007 184 E CA 1.638 58.045 56.400 0.011 0.000 0.809 184 E CB -0.381 29.325 29.700 0.009 0.000 0.749 184 E HN 0.272 nan 8.360 nan 0.000 0.450 185 K N -0.481 119.924 120.400 0.008 0.000 2.616 185 K HA 0.133 4.453 4.320 0.000 0.000 0.192 185 K C 0.911 177.514 176.600 0.005 0.000 1.031 185 K CA 0.769 57.059 56.287 0.005 0.000 1.004 185 K CB -0.129 32.375 32.500 0.006 0.000 0.810 185 K HN 0.369 nan 8.250 nan 0.000 0.497 186 G N -0.941 107.864 108.800 0.007 0.000 2.157 186 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 186 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 186 G C 0.481 175.387 174.900 0.009 0.000 0.982 186 G CA -0.270 44.834 45.100 0.007 0.000 0.650 186 G HN 0.571 nan 8.290 nan 0.000 0.527 187 G N -0.528 108.280 108.800 0.013 0.000 2.599 187 G HA2 0.514 4.474 3.960 0.000 0.000 0.264 187 G HA3 0.514 4.474 3.960 0.000 0.000 0.264 187 G C 0.897 175.810 174.900 0.022 0.000 1.200 187 G CA 0.232 45.341 45.100 0.016 0.000 0.896 187 G HN 0.319 nan 8.290 nan 0.000 0.536 188 K N -0.134 120.280 120.400 0.023 0.000 2.209 188 K HA 0.185 4.505 4.320 0.000 0.000 0.204 188 K C 1.281 177.904 176.600 0.037 0.000 1.048 188 K CA 1.008 57.313 56.287 0.031 0.000 0.940 188 K CB -0.125 32.395 32.500 0.032 0.000 0.729 188 K HN 0.924 nan 8.250 nan 0.000 0.451 189 G N 0.271 109.090 108.800 0.032 0.000 2.371 189 G HA2 -0.133 3.827 3.960 0.000 0.000 0.663 189 G HA3 -0.133 3.827 3.960 0.000 0.000 0.663 189 G C -0.537 174.372 174.900 0.015 0.000 1.311 189 G CA -0.484 44.630 45.100 0.024 0.000 0.985 189 G HN 0.171 nan 8.290 nan 0.000 0.566 190 S N -0.968 114.731 115.700 -0.001 0.000 2.626 190 S HA 0.520 4.990 4.470 0.000 0.000 0.257 190 S C 1.796 176.376 174.600 -0.032 0.000 1.288 190 S CA 0.165 58.359 58.200 -0.009 0.000 0.980 190 S CB 0.766 63.953 63.200 -0.023 0.000 0.975 190 S HN 0.846 nan 8.310 nan 0.000 0.577 191 I N 0.869 121.413 120.570 -0.044 0.000 2.142 191 I HA -0.196 3.974 4.170 0.000 0.000 0.240 191 I C 2.756 178.788 176.117 -0.141 0.000 1.078 191 I CA 1.692 62.939 61.300 -0.088 0.000 1.343 191 I CB -1.008 36.916 38.000 -0.128 0.000 1.046 191 I HN 0.736 nan 8.210 nan 0.000 0.405 192 T N 0.073 114.497 114.554 -0.216 0.000 2.759 192 T HA -0.207 4.143 4.350 0.000 0.000 0.269 192 T C 1.708 176.254 174.700 -0.257 0.000 1.042 192 T CA 1.502 63.394 62.100 -0.347 0.000 1.140 192 T CB -0.305 68.224 68.868 -0.564 0.000 0.864 192 T HN 0.435 nan 8.240 nan 0.000 0.455 193 E N 0.869 120.971 120.200 -0.164 0.000 2.107 193 E HA -0.081 4.269 4.350 0.000 0.000 0.191 193 E C 2.474 179.045 176.600 -0.049 0.000 0.982 193 E CA 0.702 57.044 56.400 -0.097 0.000 0.809 193 E CB -0.095 29.580 29.700 -0.041 0.000 0.756 193 E HN 0.532 nan 8.360 nan 0.000 0.459 194 Q N 0.457 120.237 119.800 -0.032 0.000 2.224 194 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 194 Q C 2.269 178.276 176.000 0.012 0.000 0.970 194 Q CA 0.606 56.416 55.803 0.011 0.000 0.865 194 Q CB 0.033 28.791 28.738 0.032 0.000 0.922 194 Q HN 0.305 nan 8.270 nan 0.000 0.445 195 L N 0.020 121.227 121.223 -0.027 0.000 2.044 195 L HA -0.175 4.165 4.340 0.000 0.000 0.205 195 L C 1.840 178.718 176.870 0.013 0.000 1.075 195 L CA 0.788 55.625 54.840 -0.006 0.000 0.747 195 L CB -0.093 41.945 42.059 -0.035 0.000 0.903 195 L HN 0.204 nan 8.230 nan 0.000 0.435 196 L N 0.411 121.605 121.223 -0.048 0.000 2.187 196 L HA -0.208 4.132 4.340 0.000 0.000 0.213 196 L C 2.242 179.153 176.870 0.069 0.000 1.100 196 L CA 1.519 56.319 54.840 -0.068 0.000 0.765 196 L CB -1.275 40.684 42.059 -0.167 0.000 0.904 196 L HN 0.413 nan 8.230 nan 0.000 0.437 197 N N -1.146 117.586 118.700 0.054 0.000 2.368 197 N HA 0.019 4.759 4.740 0.000 0.000 0.176 197 N C 1.827 177.396 175.510 0.098 0.000 1.021 197 N CA 0.974 54.072 53.050 0.080 0.000 0.888 197 N CB 0.216 38.746 38.487 0.071 0.000 0.995 197 N HN 0.290 nan 8.380 nan 0.000 0.437 198 A N 1.395 124.274 122.820 0.098 0.000 1.892 198 A HA -0.152 4.168 4.320 0.000 0.000 0.218 198 A C 1.148 178.799 177.584 0.113 0.000 1.188 198 A CA 1.087 53.184 52.037 0.102 0.000 0.631 198 A CB -0.507 18.551 19.000 0.098 0.000 0.822 198 A HN 0.443 nan 8.150 nan 0.000 0.447 199 R N -1.732 118.868 120.500 0.166 0.000 3.209 199 R HA -0.160 4.180 4.340 0.000 0.000 0.252 199 R C 0.110 176.467 176.300 0.095 0.000 0.958 199 R CA 0.130 56.326 56.100 0.159 0.000 0.651 199 R CB -1.955 28.377 30.300 0.054 0.000 1.142 199 R HN 0.938 nan 8.270 nan 0.000 0.441 200 A N 0.867 123.767 122.820 0.132 0.000 2.366 200 A HA 0.201 4.521 4.320 0.000 0.000 0.249 200 A C 0.793 178.423 177.584 0.077 0.000 1.084 200 A CA 0.193 52.295 52.037 0.108 0.000 0.794 200 A CB 0.329 19.407 19.000 0.129 0.000 1.034 200 A HN 0.521 nan 8.150 nan 0.000 0.491 201 D N -0.520 119.910 120.400 0.049 0.000 2.123 201 D HA 0.067 4.707 4.640 0.000 0.000 0.200 201 D C 0.076 176.384 176.300 0.014 0.000 0.976 201 D CA 1.391 55.396 54.000 0.008 0.000 0.831 201 D CB -0.129 40.669 40.800 -0.003 0.000 0.974 201 D HN 0.186 nan 8.370 nan 0.000 0.469 202 V N 0.539 120.469 119.914 0.026 0.000 2.443 202 V HA 0.411 4.531 4.120 0.000 0.000 0.293 202 V C -0.453 175.671 176.094 0.049 0.000 1.021 202 V CA -0.601 61.712 62.300 0.021 0.000 0.848 202 V CB 1.881 33.688 31.823 -0.026 0.000 0.998 202 V HN -0.071 nan 8.190 nan 0.000 0.424 203 T N 6.955 121.547 114.554 0.064 0.000 2.864 203 T HA 0.706 5.056 4.350 0.000 0.000 0.299 203 T C -0.617 174.108 174.700 0.041 0.000 1.011 203 T CA -0.268 61.868 62.100 0.060 0.000 0.975 203 T CB 0.744 69.655 68.868 0.070 0.000 0.962 203 T HN 0.374 nan 8.240 nan 0.000 0.448 204 L N 2.510 123.778 121.223 0.074 0.000 2.408 204 L HA 0.940 5.280 4.340 0.000 0.000 0.268 204 L C 0.614 177.585 176.870 0.168 0.000 0.986 204 L CA -0.671 54.265 54.840 0.161 0.000 0.820 204 L CB 2.201 44.417 42.059 0.262 0.000 1.303 204 L HN 0.868 nan 8.230 nan 0.000 0.411 205 G N 0.973 109.908 108.800 0.226 0.000 2.452 205 G HA2 0.482 4.442 3.960 0.000 0.000 0.224 205 G HA3 0.482 4.442 3.960 0.000 0.000 0.224 205 G C -1.071 173.933 174.900 0.173 0.000 1.208 205 G CA 0.076 45.294 45.100 0.196 0.000 0.946 205 G HN 0.852 nan 8.290 nan 0.000 0.481 206 G N -2.202 106.658 108.800 0.100 0.000 3.075 206 G HA2 0.685 4.645 3.960 0.000 0.000 0.253 206 G HA3 0.685 4.645 3.960 0.000 0.000 0.253 206 G C 0.772 175.707 174.900 0.059 0.000 1.353 206 G CA 0.336 45.481 45.100 0.075 0.000 1.051 206 G HN 2.343 nan 8.290 nan 0.000 0.553 207 G N -1.883 106.963 108.800 0.076 0.000 2.303 207 G HA2 0.214 4.174 3.960 0.000 0.000 0.260 207 G HA3 0.214 4.174 3.960 0.000 0.000 0.260 207 G C 0.858 175.885 174.900 0.212 0.000 1.106 207 G CA 0.814 45.986 45.100 0.121 0.000 0.900 207 G HN 1.620 nan 8.290 nan 0.000 0.495 208 A N -0.326 122.568 122.820 0.123 0.000 2.021 208 A HA 0.265 4.585 4.320 0.000 0.000 0.216 208 A C 2.137 179.841 177.584 0.201 0.000 1.163 208 A CA 2.015 54.121 52.037 0.115 0.000 0.676 208 A CB -0.209 18.773 19.000 -0.031 0.000 0.818 208 A HN 0.570 nan 8.150 nan 0.000 0.453 209 K N -0.416 120.069 120.400 0.141 0.000 2.034 209 K HA -0.178 4.142 4.320 0.000 0.000 0.214 209 K C 1.791 178.454 176.600 0.106 0.000 1.051 209 K CA 2.106 58.458 56.287 0.107 0.000 0.931 209 K CB -0.312 32.243 32.500 0.092 0.000 0.715 209 K HN 0.458 nan 8.250 nan 0.000 0.446 210 T N 0.251 114.865 114.554 0.100 0.000 3.007 210 T HA -0.066 4.284 4.350 0.000 0.000 0.270 210 T C 1.145 175.778 174.700 -0.112 0.000 1.107 210 T CA 0.808 62.901 62.100 -0.012 0.000 1.118 210 T CB -0.175 68.655 68.868 -0.063 0.000 0.889 210 T HN 0.139 nan 8.240 nan 0.000 0.506 211 F N 1.175 121.100 119.950 -0.041 0.000 2.802 211 F HA 0.283 4.810 4.527 0.000 0.000 0.300 211 F C 2.210 177.984 175.800 -0.044 0.000 1.168 211 F CA -0.124 57.837 58.000 -0.065 0.000 1.433 211 F CB -0.247 38.694 39.000 -0.099 0.000 1.115 211 F HN 0.137 nan 8.300 nan 0.000 0.582 212 A N -0.865 122.021 122.820 0.111 0.000 2.218 212 A HA 0.038 4.358 4.320 0.000 0.000 0.209 212 A C 0.900 178.504 177.584 0.034 0.000 1.168 212 A CA 0.034 52.110 52.037 0.066 0.000 0.804 212 A CB -0.403 18.630 19.000 0.054 0.000 0.834 212 A HN 0.205 nan 8.150 nan 0.000 0.482 213 E N 1.563 121.769 120.200 0.010 0.000 2.289 213 E HA 0.274 4.625 4.350 0.000 0.000 0.278 213 E C -0.162 176.439 176.600 0.002 0.000 1.032 213 E CA -0.039 56.358 56.400 -0.004 0.000 0.854 213 E CB 0.834 30.515 29.700 -0.031 0.000 1.046 213 E HN 0.450 nan 8.360 nan 0.000 0.409 214 T N -0.521 114.043 114.554 0.016 0.000 2.909 214 T HA 0.558 4.908 4.350 0.000 0.000 0.286 214 T C 0.267 174.986 174.700 0.033 0.000 1.002 214 T CA -1.036 61.084 62.100 0.033 0.000 1.074 214 T CB 1.600 70.491 68.868 0.038 0.000 0.984 214 T HN 0.438 nan 8.240 nan 0.000 0.495 215 A N 2.080 124.934 122.820 0.057 0.000 2.386 215 A HA 0.503 4.823 4.320 0.000 0.000 0.246 215 A C 1.510 179.124 177.584 0.050 0.000 1.089 215 A CA -0.071 52.003 52.037 0.060 0.000 0.790 215 A CB -0.100 18.967 19.000 0.112 0.000 1.042 215 A HN 1.156 nan 8.150 nan 0.000 0.497 216 T N -2.371 112.207 114.554 0.040 0.000 3.023 216 T HA 0.577 4.927 4.350 0.000 0.000 0.253 216 T C 0.442 175.157 174.700 0.026 0.000 1.038 216 T CA 0.692 62.809 62.100 0.028 0.000 0.962 216 T CB -0.134 68.745 68.868 0.018 0.000 1.018 216 T HN 1.667 nan 8.240 nan 0.000 0.521 217 A N -0.291 122.551 122.820 0.037 0.000 2.534 217 A HA 0.874 5.194 4.320 0.000 0.000 0.300 217 A C 0.501 178.107 177.584 0.036 0.000 1.223 217 A CA -0.210 51.843 52.037 0.026 0.000 0.666 217 A CB 0.566 19.579 19.000 0.021 0.000 1.316 217 A HN 1.410 nan 8.150 nan 0.000 0.468 218 G N -0.744 108.060 108.800 0.007 0.000 2.645 218 G HA2 -0.074 3.886 3.960 0.000 0.000 0.239 218 G HA3 -0.074 3.886 3.960 0.000 0.000 0.239 218 G C 0.261 175.086 174.900 -0.125 0.000 1.331 218 G CA 0.912 46.001 45.100 -0.019 0.000 0.890 218 G HN 1.010 nan 8.290 nan 0.000 0.572 219 E N -0.657 119.351 120.200 -0.320 0.000 2.072 219 E HA 0.046 4.396 4.350 0.000 0.000 0.190 219 E C 1.978 178.203 176.600 -0.624 0.000 0.982 219 E CA 1.984 57.987 56.400 -0.663 0.000 0.803 219 E CB -0.034 28.858 29.700 -1.346 0.000 0.755 219 E HN 0.540 nan 8.360 nan 0.000 0.453 220 W N 2.799 124.108 121.300 0.015 0.000 3.388 220 W HA 0.123 4.783 4.660 0.000 0.000 0.324 220 W C -0.144 176.381 176.519 0.011 0.000 1.250 220 W CA -0.308 57.047 57.345 0.016 0.000 1.809 220 W CB -0.669 28.805 29.460 0.022 0.000 1.083 220 W HN 0.168 nan 8.180 nan 0.000 0.685 221 Q N -0.044 119.826 119.800 0.116 0.000 2.326 221 Q HA 0.243 4.583 4.340 0.000 0.000 0.314 221 Q C 1.287 177.329 176.000 0.070 0.000 1.091 221 Q CA 1.309 57.160 55.803 0.080 0.000 0.974 221 Q CB 0.335 29.090 28.738 0.029 0.000 1.220 221 Q HN 0.230 nan 8.270 nan 0.000 0.398 222 G N 1.981 110.819 108.800 0.063 0.000 2.284 222 G HA2 -0.308 3.652 3.960 0.000 0.000 0.247 222 G HA3 -0.308 3.652 3.960 0.000 0.000 0.247 222 G C -0.225 174.714 174.900 0.066 0.000 1.012 222 G CA 0.405 45.536 45.100 0.051 0.000 0.618 222 G HN 0.584 nan 8.290 nan 0.000 0.521 223 K N 2.069 122.529 120.400 0.101 0.000 2.185 223 K HA 0.526 4.846 4.320 0.000 0.000 0.269 223 K C 0.917 177.576 176.600 0.099 0.000 0.987 223 K CA 0.078 56.432 56.287 0.112 0.000 0.865 223 K CB 1.466 34.068 32.500 0.171 0.000 1.090 223 K HN 0.393 nan 8.250 nan 0.000 0.450 224 T N -0.242 114.354 114.554 0.070 0.000 2.788 224 T HA -0.040 4.310 4.350 0.000 0.000 0.333 224 T C 1.205 175.936 174.700 0.051 0.000 1.090 224 T CA -0.422 61.711 62.100 0.054 0.000 1.094 224 T CB 0.307 69.206 68.868 0.052 0.000 0.999 224 T HN 0.297 nan 8.240 nan 0.000 0.549 225 L N 0.648 121.891 121.223 0.034 0.000 2.291 225 L HA 0.187 4.527 4.340 0.000 0.000 0.214 225 L C 2.827 179.767 176.870 0.117 0.000 1.120 225 L CA 1.334 56.180 54.840 0.010 0.000 0.799 225 L CB -1.337 40.648 42.059 -0.124 0.000 0.925 225 L HN 0.788 nan 8.230 nan 0.000 0.446 226 R N -0.115 120.481 120.500 0.160 0.000 2.066 226 R HA -0.134 4.206 4.340 0.000 0.000 0.232 226 R C 2.098 178.396 176.300 -0.003 0.000 1.131 226 R CA 1.344 57.497 56.100 0.089 0.000 0.955 226 R CB 0.015 30.341 30.300 0.042 0.000 0.851 226 R HN 0.400 nan 8.270 nan 0.000 0.432 227 E N 0.129 120.337 120.200 0.013 0.000 2.077 227 E HA -0.256 4.094 4.350 0.000 0.000 0.193 227 E C 1.885 178.467 176.600 -0.031 0.000 0.989 227 E CA 1.412 57.820 56.400 0.013 0.000 0.800 227 E CB -0.075 29.658 29.700 0.055 0.000 0.746 227 E HN 0.472 nan 8.360 nan 0.000 0.452 228 E N 0.894 121.033 120.200 -0.102 0.000 2.085 228 E HA -0.234 4.116 4.350 0.000 0.000 0.194 228 E C 2.077 178.442 176.600 -0.391 0.000 0.994 228 E CA 1.080 57.235 56.400 -0.408 0.000 0.801 228 E CB -0.087 29.325 29.700 -0.479 0.000 0.743 228 E HN 0.211 nan 8.360 nan 0.000 0.453 229 A N 1.228 123.915 122.820 -0.223 0.000 1.908 229 A HA -0.261 4.059 4.320 0.000 0.000 0.218 229 A C 1.956 179.566 177.584 0.043 0.000 1.181 229 A CA 1.899 53.839 52.037 -0.162 0.000 0.627 229 A CB -0.583 18.241 19.000 -0.293 0.000 0.818 229 A HN 0.407 nan 8.150 nan 0.000 0.445 230 E N -0.284 119.908 120.200 -0.013 0.000 2.047 230 E HA -0.052 4.298 4.350 0.000 0.000 0.191 230 E C 1.983 178.605 176.600 0.037 0.000 0.987 230 E CA 0.859 57.273 56.400 0.024 0.000 0.799 230 E CB -0.305 29.399 29.700 0.005 0.000 0.752 230 E HN 0.574 nan 8.360 nan 0.000 0.449 231 A N 1.152 123.985 122.820 0.022 0.000 2.263 231 A HA -0.062 4.258 4.320 0.000 0.000 0.205 231 A C 1.515 179.160 177.584 0.101 0.000 1.226 231 A CA 0.522 52.619 52.037 0.100 0.000 0.810 231 A CB -0.165 18.967 19.000 0.219 0.000 0.784 231 A HN 0.053 nan 8.150 nan 0.000 0.486 232 R N -2.215 118.301 120.500 0.027 0.000 2.531 232 R HA 0.233 4.573 4.340 0.000 0.000 0.316 232 R C 1.080 177.378 176.300 -0.004 0.000 0.955 232 R CA 0.683 56.799 56.100 0.028 0.000 1.120 232 R CB 0.656 30.934 30.300 -0.036 0.000 1.361 232 R HN 0.694 nan 8.270 nan 0.000 0.534 233 G N 0.706 109.509 108.800 0.004 0.000 2.195 233 G HA2 -0.280 3.680 3.960 0.000 0.000 0.224 233 G HA3 -0.280 3.680 3.960 0.000 0.000 0.224 233 G C -0.185 174.651 174.900 -0.106 0.000 0.990 233 G CA -0.433 44.629 45.100 -0.063 0.000 0.639 233 G HN 0.232 nan 8.290 nan 0.000 0.514 234 Y N 2.177 122.439 120.300 -0.062 0.000 2.526 234 Y HA 0.375 4.925 4.550 0.000 0.000 0.330 234 Y C 1.358 177.213 175.900 -0.075 0.000 1.156 234 Y CA 0.439 58.495 58.100 -0.073 0.000 1.419 234 Y CB 0.515 38.917 38.460 -0.096 0.000 1.250 234 Y HN 0.288 nan 8.280 nan 0.000 0.540 235 Q N 3.447 123.283 119.800 0.060 0.000 2.288 235 Q HA 0.346 4.686 4.340 0.000 0.000 0.258 235 Q C -1.274 174.726 176.000 -0.000 0.000 0.957 235 Q CA -0.653 55.158 55.803 0.013 0.000 0.919 235 Q CB 0.982 29.715 28.738 -0.008 0.000 1.185 235 Q HN 0.441 nan 8.270 nan 0.000 0.408 236 L N 3.593 124.789 121.223 -0.044 0.000 2.287 236 L HA 0.406 4.746 4.340 0.000 0.000 0.287 236 L C -0.682 176.113 176.870 -0.125 0.000 1.022 236 L CA -0.488 54.280 54.840 -0.119 0.000 0.814 236 L CB 1.738 43.710 42.059 -0.145 0.000 1.217 236 L HN 0.483 nan 8.230 nan 0.000 0.420 237 V N 0.620 120.429 119.914 -0.176 0.000 2.680 237 V HA 0.840 4.960 4.120 0.000 0.000 0.309 237 V C 0.157 176.061 176.094 -0.315 0.000 1.052 237 V CA -0.032 62.184 62.300 -0.139 0.000 0.908 237 V CB 1.833 33.644 31.823 -0.021 0.000 1.001 237 V HN 0.748 nan 8.190 nan 0.000 0.431 238 S N 0.458 116.054 115.700 -0.174 0.000 2.847 238 S HA 0.354 4.824 4.470 0.000 0.000 0.254 238 S C -0.062 174.634 174.600 0.160 0.000 1.039 238 S CA 0.173 58.247 58.200 -0.210 0.000 1.113 238 S CB -0.271 62.830 63.200 -0.165 0.000 1.092 238 S HN 1.189 nan 8.310 nan 0.000 0.620 239 D N -0.079 120.509 120.400 0.314 0.000 2.677 239 D HA 0.638 5.278 4.640 0.000 0.000 0.298 239 D C 1.045 177.471 176.300 0.211 0.000 1.250 239 D CA -0.208 53.965 54.000 0.289 0.000 0.888 239 D CB 1.013 41.887 40.800 0.124 0.000 1.397 239 D HN -0.036 nan 8.370 nan 0.000 0.461 240 A N 0.623 123.472 122.820 0.049 0.000 1.841 240 A HA 0.081 4.401 4.320 0.000 0.000 0.216 240 A C 2.234 179.825 177.584 0.012 0.000 1.199 240 A CA 3.418 55.439 52.037 -0.027 0.000 0.621 240 A CB -1.526 17.443 19.000 -0.052 0.000 0.835 240 A HN 0.934 nan 8.150 nan 0.000 0.445 241 A N 0.077 122.909 122.820 0.019 0.000 1.948 241 A HA -0.178 4.142 4.320 0.000 0.000 0.220 241 A C 2.510 180.110 177.584 0.027 0.000 1.177 241 A CA 2.859 54.906 52.037 0.017 0.000 0.636 241 A CB -1.020 17.989 19.000 0.014 0.000 0.815 241 A HN 1.081 nan 8.150 nan 0.000 0.449 242 S N -0.646 115.084 115.700 0.049 0.000 2.395 242 S HA -0.060 4.410 4.470 0.000 0.000 0.225 242 S C 1.843 176.478 174.600 0.058 0.000 1.027 242 S CA 1.122 59.349 58.200 0.046 0.000 0.965 242 S CB -0.632 62.594 63.200 0.043 0.000 0.812 242 S HN 0.486 nan 8.310 nan 0.000 0.482 243 L N 2.800 124.087 121.223 0.106 0.000 2.042 243 L HA -0.014 4.326 4.340 0.000 0.000 0.210 243 L C 2.067 178.960 176.870 0.038 0.000 1.076 243 L CA 2.148 57.054 54.840 0.110 0.000 0.749 243 L CB -1.420 40.726 42.059 0.145 0.000 0.893 243 L HN 0.418 nan 8.230 nan 0.000 0.432 244 N N -1.407 117.303 118.700 0.017 0.000 2.149 244 N HA -0.200 4.540 4.740 0.000 0.000 0.188 244 N C 1.734 177.242 175.510 -0.003 0.000 1.019 244 N CA 1.381 54.428 53.050 -0.004 0.000 0.857 244 N CB -0.045 38.437 38.487 -0.009 0.000 0.997 244 N HN 0.376 nan 8.380 nan 0.000 0.426 245 S N -0.434 115.269 115.700 0.004 0.000 2.447 245 S HA 0.019 4.489 4.470 0.000 0.000 0.233 245 S C 0.299 174.898 174.600 -0.003 0.000 1.006 245 S CA 0.076 58.276 58.200 0.001 0.000 0.957 245 S CB 0.096 63.298 63.200 0.003 0.000 0.773 245 S HN 0.116 nan 8.310 nan 0.000 0.507 246 V N 3.152 123.066 119.914 -0.000 0.000 2.509 246 V HA -0.026 4.094 4.120 0.000 0.000 0.297 246 V C 1.228 177.313 176.094 -0.015 0.000 1.014 246 V CA 0.713 63.010 62.300 -0.006 0.000 1.127 246 V CB 0.512 32.334 31.823 -0.002 0.000 0.925 246 V HN 0.380 nan 8.190 nan 0.000 0.480 247 T N 3.959 118.503 114.554 -0.017 0.000 3.037 247 T HA 0.138 4.488 4.350 0.000 0.000 0.252 247 T C 0.393 175.077 174.700 -0.025 0.000 1.073 247 T CA 0.568 62.656 62.100 -0.019 0.000 1.091 247 T CB 0.011 68.870 68.868 -0.014 0.000 0.935 247 T HN 0.950 nan 8.240 nan 0.000 0.488 248 E N -0.268 119.915 120.200 -0.028 0.000 2.416 248 E HA 0.686 5.036 4.350 0.000 0.000 0.280 248 E C -1.894 174.683 176.600 -0.038 0.000 1.055 248 E CA -1.447 54.932 56.400 -0.034 0.000 0.825 248 E CB 1.442 31.125 29.700 -0.029 0.000 1.312 248 E HN 0.029 nan 8.360 nan 0.000 0.452 249 A N 1.862 124.655 122.820 -0.045 0.000 2.456 249 A HA 0.728 5.048 4.320 0.000 0.000 0.288 249 A C -1.473 176.081 177.584 -0.049 0.000 1.042 249 A CA -0.583 51.425 52.037 -0.049 0.000 0.738 249 A CB 0.713 19.685 19.000 -0.046 0.000 1.266 249 A HN 0.768 nan 8.150 nan 0.000 0.407 250 N N 0.769 119.435 118.700 -0.056 0.000 3.439 250 N HA 0.305 5.045 4.740 0.000 0.000 0.313 250 N C 0.079 175.546 175.510 -0.071 0.000 1.598 250 N CA -0.685 52.337 53.050 -0.047 0.000 0.830 250 N CB 0.228 38.694 38.487 -0.034 0.000 1.849 250 N HN 0.179 nan 8.380 nan 0.000 0.598 251 Q N -0.452 119.315 119.800 -0.056 0.000 2.488 251 Q HA 0.027 4.367 4.340 0.000 0.000 0.211 251 Q C 0.359 176.303 176.000 -0.093 0.000 0.967 251 Q CA 1.137 56.897 55.803 -0.073 0.000 0.926 251 Q CB -0.109 28.606 28.738 -0.037 0.000 0.992 251 Q HN 0.568 nan 8.270 nan 0.000 0.506 252 Q N -0.880 118.870 119.800 -0.082 0.000 2.402 252 Q HA 0.139 4.480 4.340 0.000 0.000 0.231 252 Q C 0.413 176.354 176.000 -0.098 0.000 0.888 252 Q CA 0.384 56.142 55.803 -0.076 0.000 0.938 252 Q CB 0.771 29.483 28.738 -0.044 0.000 1.086 252 Q HN -0.021 nan 8.270 nan 0.000 0.543 253 K N 1.412 121.751 120.400 -0.102 0.000 2.954 253 K HA 0.418 4.738 4.320 0.000 0.000 0.171 253 K C -2.728 173.796 176.600 -0.126 0.000 1.079 253 K CA -1.733 54.493 56.287 -0.102 0.000 0.908 253 K CB 1.842 34.305 32.500 -0.061 0.000 1.142 253 K HN 0.013 nan 8.250 nan 0.000 0.613 254 P HA 0.088 nan 4.420 nan 0.000 0.271 254 P C -0.588 176.669 177.300 -0.072 0.000 1.218 254 P CA -0.595 62.369 63.100 -0.226 0.000 0.780 254 P CB 0.637 31.979 31.700 -0.597 0.000 0.901 255 L N 4.470 125.705 121.223 0.021 0.000 2.282 255 L HA 0.578 4.918 4.340 0.000 0.000 0.288 255 L C -1.294 175.636 176.870 0.100 0.000 1.033 255 L CA -0.483 54.389 54.840 0.054 0.000 0.807 255 L CB 0.805 42.874 42.059 0.016 0.000 1.209 255 L HN 0.147 nan 8.230 nan 0.000 0.423 256 L N 5.279 126.532 121.223 0.049 0.000 2.372 256 L HA 0.837 5.177 4.340 0.000 0.000 0.273 256 L C -0.245 176.480 176.870 -0.241 0.000 0.989 256 L CA 0.002 54.794 54.840 -0.079 0.000 0.841 256 L CB 1.493 43.454 42.059 -0.163 0.000 1.225 256 L HN 0.666 nan 8.230 nan 0.000 0.414 257 G N 5.652 114.273 108.800 -0.298 0.000 2.372 257 G HA2 0.617 4.577 3.960 0.000 0.000 0.323 257 G HA3 0.617 4.577 3.960 0.000 0.000 0.323 257 G C -1.251 173.135 174.900 -0.856 0.000 1.152 257 G CA -0.488 44.194 45.100 -0.697 0.000 0.906 257 G HN 0.540 nan 8.290 nan 0.000 0.460 258 L N 2.799 123.429 121.223 -0.989 0.000 2.417 258 L HA 0.316 4.656 4.340 0.000 0.000 0.259 258 L C -0.241 176.266 176.870 -0.604 0.000 1.023 258 L CA -0.608 53.848 54.840 -0.640 0.000 0.901 258 L CB 1.102 42.843 42.059 -0.531 0.000 1.227 258 L HN 0.551 nan 8.230 nan 0.000 0.454 259 F N 1.342 121.252 119.950 -0.067 0.000 2.765 259 F HA 0.451 4.978 4.527 0.000 0.000 0.302 259 F C 1.148 176.932 175.800 -0.027 0.000 1.111 259 F CA -0.237 57.736 58.000 -0.044 0.000 1.359 259 F CB 0.344 39.321 39.000 -0.038 0.000 1.097 259 F HN 0.438 nan 8.300 nan 0.000 0.577 260 A N -0.707 122.162 122.820 0.081 0.000 2.594 260 A HA 0.433 4.754 4.320 0.000 0.000 0.296 260 A C 0.001 177.609 177.584 0.041 0.000 1.061 260 A CA -0.634 51.443 52.037 0.067 0.000 0.689 260 A CB 0.532 19.583 19.000 0.086 0.000 1.280 260 A HN -0.072 nan 8.150 nan 0.000 0.406 261 D N 0.762 121.188 120.400 0.043 0.000 2.097 261 D HA 0.064 4.704 4.640 0.000 0.000 0.195 261 D C 1.521 177.864 176.300 0.072 0.000 0.989 261 D CA 2.609 56.640 54.000 0.051 0.000 0.827 261 D CB 0.099 40.926 40.800 0.045 0.000 0.966 261 D HN 0.705 nan 8.370 nan 0.000 0.456 262 G N -0.870 107.972 108.800 0.070 0.000 3.434 262 G HA2 0.204 4.164 3.960 0.000 0.000 0.197 262 G HA3 0.204 4.164 3.960 0.000 0.000 0.197 262 G C -0.159 174.789 174.900 0.079 0.000 1.559 262 G CA -0.421 44.729 45.100 0.083 0.000 0.852 262 G HN 0.147 nan 8.290 nan 0.000 0.682 263 N N 0.017 118.762 118.700 0.074 0.000 2.513 263 N HA 0.418 5.158 4.740 0.000 0.000 0.274 263 N C 0.017 175.563 175.510 0.060 0.000 1.189 263 N CA -0.247 52.844 53.050 0.068 0.000 0.975 263 N CB 1.260 39.785 38.487 0.064 0.000 1.157 263 N HN 0.228 nan 8.380 nan 0.000 0.465 264 M N 1.718 121.353 119.600 0.059 0.000 2.248 264 M HA 0.178 4.658 4.480 0.000 0.000 0.337 264 M C -2.072 174.247 176.300 0.031 0.000 1.121 264 M CA -1.278 54.053 55.300 0.051 0.000 1.155 264 M CB 0.240 32.867 32.600 0.045 0.000 1.514 264 M HN 0.267 nan 8.290 nan 0.000 0.452 265 P HA 0.070 nan 4.420 nan 0.000 0.268 265 P C -0.838 176.468 177.300 0.010 0.000 1.204 265 P CA -0.494 62.620 63.100 0.022 0.000 0.768 265 P CB 0.087 31.802 31.700 0.027 0.000 0.842 266 V N 1.946 121.866 119.914 0.010 0.000 2.843 266 V HA 0.151 4.272 4.120 0.000 0.000 0.305 266 V C 1.631 177.735 176.094 0.015 0.000 1.065 266 V CA -0.122 62.173 62.300 -0.009 0.000 1.116 266 V CB 0.366 32.184 31.823 -0.009 0.000 0.968 266 V HN 0.466 nan 8.190 nan 0.000 0.487 267 R N 1.536 122.022 120.500 -0.022 0.000 2.066 267 R HA 0.016 4.356 4.340 0.000 0.000 0.232 267 R C 0.067 176.550 176.300 0.304 0.000 1.131 267 R CA 1.550 57.685 56.100 0.057 0.000 0.955 267 R CB 0.050 30.287 30.300 -0.104 0.000 0.851 267 R HN 0.763 nan 8.270 nan 0.000 0.432 268 W N -0.092 121.200 121.300 -0.014 0.000 2.647 268 W HA 0.429 5.089 4.660 0.000 0.000 0.353 268 W C -0.472 176.037 176.519 -0.017 0.000 1.080 268 W CA -1.301 56.036 57.345 -0.013 0.000 1.208 268 W CB 0.263 29.709 29.460 -0.024 0.000 1.396 268 W HN -0.134 nan 8.180 nan 0.000 0.573 269 L N 1.524 122.883 121.223 0.226 0.000 2.342 269 L HA 0.968 5.308 4.340 0.000 0.000 0.271 269 L C 0.004 176.929 176.870 0.090 0.000 1.008 269 L CA -0.179 54.731 54.840 0.117 0.000 0.818 269 L CB 1.818 43.918 42.059 0.069 0.000 1.296 269 L HN 0.521 nan 8.230 nan 0.000 0.427 270 G N 2.926 111.765 108.800 0.065 0.000 2.523 270 G HA2 0.514 4.475 3.960 0.000 0.000 0.291 270 G HA3 0.514 4.475 3.960 0.000 0.000 0.291 270 G C -3.284 171.637 174.900 0.034 0.000 1.450 270 G CA -0.679 44.450 45.100 0.047 0.000 0.790 270 G HN 0.523 nan 8.290 nan 0.000 0.496 271 P HA 0.365 nan 4.420 nan 0.000 0.281 271 P C -0.708 176.601 177.300 0.015 0.000 1.264 271 P CA -0.531 62.583 63.100 0.022 0.000 0.824 271 P CB 1.780 33.496 31.700 0.027 0.000 1.092 272 K N 0.799 121.200 120.400 0.002 0.000 2.326 272 K HA 0.420 4.740 4.320 0.000 0.000 0.275 272 K C 0.110 176.709 176.600 -0.002 0.000 1.018 272 K CA -0.508 55.765 56.287 -0.023 0.000 0.962 272 K CB 0.275 32.759 32.500 -0.028 0.000 0.953 272 K HN 0.544 nan 8.250 nan 0.000 0.475 273 A N 2.664 125.473 122.820 -0.019 0.000 2.466 273 A HA 0.243 4.563 4.320 0.000 0.000 0.238 273 A C -0.000 177.619 177.584 0.059 0.000 1.074 273 A CA 0.256 52.324 52.037 0.053 0.000 0.774 273 A CB 0.062 19.133 19.000 0.118 0.000 1.015 273 A HN 0.875 nan 8.150 nan 0.000 0.498 274 T N -1.575 113.035 114.554 0.093 0.000 2.865 274 T HA 0.489 4.839 4.350 0.000 0.000 0.294 274 T C -0.609 174.178 174.700 0.144 0.000 1.119 274 T CA -0.545 61.620 62.100 0.108 0.000 1.007 274 T CB 0.729 69.653 68.868 0.094 0.000 1.225 274 T HN 0.666 nan 8.240 nan 0.000 0.515 275 Y N 2.469 122.772 120.300 0.005 0.000 2.650 275 Y HA 0.206 4.757 4.550 0.000 0.000 0.331 275 Y C 0.956 176.857 175.900 0.002 0.000 1.165 275 Y CA 0.661 58.722 58.100 -0.065 0.000 1.473 275 Y CB -0.659 37.715 38.460 -0.144 0.000 1.224 275 Y HN 0.913 nan 8.280 nan 0.000 0.533 276 H N 1.970 120.831 119.070 -0.348 0.000 2.899 276 H HA -0.181 4.375 4.556 0.000 0.000 0.282 276 H C 1.494 176.767 175.328 -0.092 0.000 1.198 276 H CA 0.591 56.471 56.048 -0.280 0.000 1.140 276 H CB -1.512 28.035 29.762 -0.359 0.000 1.317 276 H HN 0.884 nan 8.280 nan 0.000 0.375 277 G N 0.631 109.481 108.800 0.083 0.000 2.509 277 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 277 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 277 G C 1.641 176.575 174.900 0.058 0.000 1.124 277 G CA 0.707 45.852 45.100 0.076 0.000 0.776 277 G HN 0.670 nan 8.290 nan 0.000 0.547 278 N N 1.166 119.895 118.700 0.048 0.000 2.446 278 N HA -0.025 4.715 4.740 0.000 0.000 0.179 278 N C 1.929 177.442 175.510 0.005 0.000 1.054 278 N CA 1.074 54.142 53.050 0.031 0.000 0.905 278 N CB -0.202 38.302 38.487 0.028 0.000 0.973 278 N HN 0.581 nan 8.380 nan 0.000 0.448 279 I N -4.209 116.353 120.570 -0.014 0.000 4.154 279 I HA 0.361 4.531 4.170 0.000 0.000 0.334 279 I C -0.050 176.054 176.117 -0.022 0.000 1.371 279 I CA 0.024 61.298 61.300 -0.043 0.000 1.110 279 I CB 0.390 38.318 38.000 -0.120 0.000 1.085 279 I HN -0.307 nan 8.210 nan 0.000 0.398 280 D N 1.493 121.901 120.400 0.013 0.000 2.455 280 D HA 0.163 4.803 4.640 0.000 0.000 0.228 280 D C -0.007 176.312 176.300 0.031 0.000 1.070 280 D CA 0.816 54.833 54.000 0.029 0.000 0.881 280 D CB 0.624 41.461 40.800 0.062 0.000 1.087 280 D HN 0.190 nan 8.370 nan 0.000 0.498 281 K N 1.144 121.564 120.400 0.034 0.000 2.259 281 K HA 0.447 4.767 4.320 0.000 0.000 0.249 281 K C -2.387 174.231 176.600 0.029 0.000 0.942 281 K CA -1.832 54.475 56.287 0.034 0.000 0.816 281 K CB 1.562 34.087 32.500 0.042 0.000 1.155 281 K HN -0.139 nan 8.250 nan 0.000 0.428 282 P HA 0.068 nan 4.420 nan 0.000 0.271 282 P C -0.762 176.558 177.300 0.032 0.000 1.244 282 P CA -0.486 62.628 63.100 0.024 0.000 0.793 282 P CB 0.523 32.236 31.700 0.020 0.000 0.984 283 A N 0.847 123.686 122.820 0.033 0.000 2.462 283 A HA 0.378 4.698 4.320 0.000 0.000 0.243 283 A C 0.488 178.102 177.584 0.051 0.000 1.076 283 A CA -0.313 51.752 52.037 0.045 0.000 0.773 283 A CB -0.287 18.738 19.000 0.042 0.000 1.010 283 A HN 0.477 nan 8.150 nan 0.000 0.493 284 V N 0.471 120.427 119.914 0.070 0.000 2.732 284 V HA 0.879 4.999 4.120 0.000 0.000 0.310 284 V C -0.157 175.999 176.094 0.103 0.000 1.053 284 V CA -0.249 62.093 62.300 0.069 0.000 0.957 284 V CB 1.816 33.675 31.823 0.060 0.000 1.018 284 V HN 0.792 nan 8.190 nan 0.000 0.452 285 T N 3.927 118.526 114.554 0.076 0.000 2.864 285 T HA 0.378 4.728 4.350 0.000 0.000 0.299 285 T C -0.074 174.642 174.700 0.027 0.000 1.011 285 T CA -0.229 61.928 62.100 0.095 0.000 0.975 285 T CB 0.438 69.327 68.868 0.035 0.000 0.962 285 T HN 1.085 nan 8.240 nan 0.000 0.448 286 c N 3.589 122.199 118.600 0.017 0.000 2.746 286 c HA 0.486 5.056 4.570 0.000 0.000 0.403 286 c C 1.405 175.340 174.090 -0.258 0.000 1.270 286 c CA -0.439 55.811 56.329 -0.132 0.000 1.978 286 c CB -0.812 41.549 42.510 -0.248 0.000 2.724 286 c HN 1.000 nan 8.230 nan 0.000 0.678 287 T N -0.846 113.570 114.554 -0.229 0.000 2.900 287 T HA 0.527 4.877 4.350 0.000 0.000 0.303 287 T C -3.218 171.383 174.700 -0.166 0.000 1.142 287 T CA -1.631 60.339 62.100 -0.216 0.000 1.007 287 T CB 1.534 70.346 68.868 -0.094 0.000 1.156 287 T HN 0.327 nan 8.240 nan 0.000 0.490 288 P HA 0.152 nan 4.420 nan 0.000 0.266 288 P C -0.378 176.956 177.300 0.056 0.000 1.195 288 P CA -0.235 62.869 63.100 0.008 0.000 0.768 288 P CB 0.261 31.962 31.700 0.003 0.000 0.838 289 N N 4.998 123.767 118.700 0.115 0.000 2.400 289 N HA 0.018 4.758 4.740 0.000 0.000 0.267 289 N C -1.130 174.412 175.510 0.054 0.000 1.208 289 N CA -1.867 51.234 53.050 0.085 0.000 0.951 289 N CB 0.008 38.553 38.487 0.096 0.000 1.227 289 N HN 0.267 nan 8.380 nan 0.000 0.488 290 P HA -0.181 nan 4.420 nan 0.000 0.218 290 P C 0.323 177.638 177.300 0.025 0.000 1.146 290 P CA 1.357 64.472 63.100 0.026 0.000 0.813 290 P CB 0.428 32.139 31.700 0.019 0.000 0.778 291 Q N -0.958 118.859 119.800 0.029 0.000 2.403 291 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 291 Q C 1.192 177.208 176.000 0.028 0.000 0.932 291 Q CA -0.080 55.738 55.803 0.026 0.000 0.945 291 Q CB -0.012 28.742 28.738 0.026 0.000 1.045 291 Q HN 0.202 nan 8.270 nan 0.000 0.511 292 R N 2.408 122.927 120.500 0.031 0.000 2.220 292 R HA 0.089 4.429 4.340 0.000 0.000 0.340 292 R C -0.761 175.553 176.300 0.022 0.000 1.076 292 R CA -0.240 55.877 56.100 0.028 0.000 0.920 292 R CB 0.342 30.663 30.300 0.033 0.000 1.062 292 R HN 0.167 nan 8.270 nan 0.000 0.469 293 N N 3.971 122.683 118.700 0.020 0.000 2.454 293 N HA -0.101 4.639 4.740 0.000 0.000 0.260 293 N C 0.197 175.714 175.510 0.011 0.000 1.218 293 N CA 0.129 53.189 53.050 0.017 0.000 0.904 293 N CB 0.782 39.281 38.487 0.021 0.000 1.065 293 N HN 0.626 nan 8.380 nan 0.000 0.462 294 D N 0.973 121.378 120.400 0.008 0.000 2.254 294 D HA -0.161 4.479 4.640 0.000 0.000 0.201 294 D C 1.388 177.685 176.300 -0.006 0.000 0.998 294 D CA 1.475 55.477 54.000 0.002 0.000 0.885 294 D CB 0.171 40.973 40.800 0.003 0.000 0.915 294 D HN 0.588 nan 8.370 nan 0.000 0.460 295 S N -0.371 115.330 115.700 0.001 0.000 2.593 295 S HA 0.056 4.526 4.470 0.000 0.000 0.217 295 S C 0.669 175.262 174.600 -0.011 0.000 0.966 295 S CA -0.387 57.812 58.200 -0.001 0.000 0.914 295 S CB 0.289 63.499 63.200 0.017 0.000 0.776 295 S HN -0.115 nan 8.310 nan 0.000 0.523 296 V N 4.969 124.871 119.914 -0.021 0.000 2.408 296 V HA 0.343 4.463 4.120 0.000 0.000 0.267 296 V C -1.976 174.033 176.094 -0.142 0.000 1.047 296 V CA -2.093 60.175 62.300 -0.052 0.000 0.937 296 V CB 0.395 32.210 31.823 -0.014 0.000 0.999 296 V HN 0.335 nan 8.190 nan 0.000 0.472 297 P HA 0.119 nan 4.420 nan 0.000 0.268 297 P C 0.152 177.300 177.300 -0.254 0.000 1.205 297 P CA 0.059 62.959 63.100 -0.333 0.000 0.771 297 P CB 0.578 31.919 31.700 -0.598 0.000 0.858 298 T N -0.047 114.402 114.554 -0.175 0.000 2.816 298 T HA 0.110 4.460 4.350 0.000 0.000 0.282 298 T C 1.258 175.870 174.700 -0.147 0.000 0.993 298 T CA -0.720 61.301 62.100 -0.132 0.000 0.994 298 T CB 0.420 69.234 68.868 -0.089 0.000 1.025 298 T HN 0.171 nan 8.240 nan 0.000 0.529 299 L N 1.248 122.398 121.223 -0.122 0.000 2.131 299 L HA 0.131 4.471 4.340 0.000 0.000 0.210 299 L C 2.696 179.497 176.870 -0.113 0.000 1.092 299 L CA 2.196 56.965 54.840 -0.117 0.000 0.759 299 L CB -1.413 40.580 42.059 -0.110 0.000 0.903 299 L HN 0.934 nan 8.230 nan 0.000 0.435 300 A N -1.388 121.369 122.820 -0.105 0.000 1.969 300 A HA -0.198 4.122 4.320 0.000 0.000 0.218 300 A C 2.153 179.679 177.584 -0.095 0.000 1.169 300 A CA 1.474 53.455 52.037 -0.093 0.000 0.635 300 A CB -0.409 18.545 19.000 -0.077 0.000 0.810 300 A HN 0.632 nan 8.150 nan 0.000 0.445 301 Q N -0.793 118.941 119.800 -0.109 0.000 2.079 301 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 301 Q C 2.175 178.097 176.000 -0.130 0.000 0.974 301 Q CA 1.604 57.337 55.803 -0.116 0.000 0.840 301 Q CB -0.294 28.365 28.738 -0.133 0.000 0.898 301 Q HN 0.703 nan 8.270 nan 0.000 0.430 302 M N -0.079 119.427 119.600 -0.155 0.000 2.132 302 M HA -0.122 4.358 4.480 0.000 0.000 0.263 302 M C 2.123 178.359 176.300 -0.108 0.000 1.065 302 M CA 1.316 56.533 55.300 -0.139 0.000 1.122 302 M CB -0.358 32.155 32.600 -0.145 0.000 1.365 302 M HN 0.154 nan 8.290 nan 0.000 0.411 303 T N -0.068 114.421 114.554 -0.109 0.000 2.746 303 T HA -0.161 4.189 4.350 0.000 0.000 0.267 303 T C 1.352 175.978 174.700 -0.124 0.000 1.039 303 T CA 1.699 63.733 62.100 -0.111 0.000 1.142 303 T CB -0.361 68.447 68.868 -0.101 0.000 0.866 303 T HN 0.353 nan 8.240 nan 0.000 0.444 304 D N 0.802 121.137 120.400 -0.108 0.000 2.084 304 D HA -0.093 4.547 4.640 0.000 0.000 0.194 304 D C 2.180 178.408 176.300 -0.120 0.000 0.990 304 D CA 1.140 55.079 54.000 -0.101 0.000 0.826 304 D CB -0.133 40.622 40.800 -0.075 0.000 0.971 304 D HN 0.102 nan 8.370 nan 0.000 0.453 305 K N 0.353 120.689 120.400 -0.107 0.000 2.057 305 K HA -0.004 4.316 4.320 0.000 0.000 0.207 305 K C 1.800 178.321 176.600 -0.133 0.000 1.049 305 K CA 1.508 57.735 56.287 -0.101 0.000 0.931 305 K CB -0.705 31.750 32.500 -0.074 0.000 0.714 305 K HN 0.119 nan 8.250 nan 0.000 0.440 306 A N 0.891 123.623 122.820 -0.147 0.000 1.858 306 A HA -0.126 4.194 4.320 0.000 0.000 0.216 306 A C 2.254 179.638 177.584 -0.334 0.000 1.190 306 A CA 1.822 53.745 52.037 -0.189 0.000 0.617 306 A CB -0.773 18.135 19.000 -0.154 0.000 0.827 306 A HN 0.338 nan 8.150 nan 0.000 0.443 307 I N -0.342 120.003 120.570 -0.376 0.000 2.248 307 I HA -0.306 3.864 4.170 0.000 0.000 0.248 307 I C 2.618 178.395 176.117 -0.567 0.000 1.107 307 I CA 1.956 62.890 61.300 -0.610 0.000 1.373 307 I CB -0.490 37.214 38.000 -0.495 0.000 1.055 307 I HN 0.616 nan 8.210 nan 0.000 0.418 308 E N 1.714 121.723 120.200 -0.317 0.000 2.007 308 E HA -0.228 4.122 4.350 0.000 0.000 0.194 308 E C 2.413 178.890 176.600 -0.205 0.000 0.999 308 E CA 1.433 57.712 56.400 -0.201 0.000 0.811 308 E CB -0.117 29.512 29.700 -0.118 0.000 0.762 308 E HN 0.443 nan 8.360 nan 0.000 0.450 309 L N 0.425 121.531 121.223 -0.196 0.000 2.042 309 L HA -0.218 4.122 4.340 0.000 0.000 0.210 309 L C 2.734 179.476 176.870 -0.213 0.000 1.076 309 L CA 0.558 55.302 54.840 -0.160 0.000 0.749 309 L CB -0.431 41.551 42.059 -0.128 0.000 0.893 309 L HN 0.249 nan 8.230 nan 0.000 0.432 310 L N -0.013 120.987 121.223 -0.371 0.000 2.093 310 L HA -0.144 4.196 4.340 0.000 0.000 0.208 310 L C 2.820 179.393 176.870 -0.495 0.000 1.085 310 L CA 1.950 56.488 54.840 -0.503 0.000 0.755 310 L CB -0.934 40.583 42.059 -0.903 0.000 0.904 310 L HN 0.357 nan 8.230 nan 0.000 0.435 311 S N -1.944 113.434 115.700 -0.536 0.000 2.547 311 S HA -0.100 4.370 4.470 0.000 0.000 0.235 311 S C 1.684 176.297 174.600 0.022 0.000 0.980 311 S CA 0.407 58.520 58.200 -0.145 0.000 0.941 311 S CB -0.345 62.832 63.200 -0.038 0.000 0.763 311 S HN 0.273 nan 8.310 nan 0.000 0.532 312 K N 1.844 122.219 120.400 -0.042 0.000 2.525 312 K HA 0.182 4.502 4.320 0.000 0.000 0.192 312 K C 0.290 176.907 176.600 0.028 0.000 1.029 312 K CA 0.013 56.301 56.287 0.001 0.000 1.029 312 K CB -0.376 32.109 32.500 -0.025 0.000 0.814 312 K HN 0.424 nan 8.250 nan 0.000 0.503 313 N N 1.544 120.274 118.700 0.050 0.000 2.419 313 N HA -0.036 4.704 4.740 0.000 0.000 0.264 313 N C 0.672 176.249 175.510 0.110 0.000 1.031 313 N CA 0.238 53.334 53.050 0.076 0.000 0.951 313 N CB 1.736 40.278 38.487 0.093 0.000 1.101 313 N HN -0.073 nan 8.380 nan 0.000 0.488 314 E N 3.473 123.722 120.200 0.082 0.000 2.208 314 E HA -0.088 4.262 4.350 0.000 0.000 0.193 314 E C 0.724 177.374 176.600 0.082 0.000 0.988 314 E CA 1.590 58.038 56.400 0.080 0.000 0.828 314 E CB 0.270 30.003 29.700 0.055 0.000 0.763 314 E HN 0.468 nan 8.360 nan 0.000 0.478 315 K N -0.383 120.064 120.400 0.079 0.000 2.217 315 K HA 0.229 4.549 4.320 0.000 0.000 0.202 315 K C 0.680 177.331 176.600 0.085 0.000 1.051 315 K CA 0.724 57.052 56.287 0.069 0.000 0.952 315 K CB 0.274 32.809 32.500 0.058 0.000 0.736 315 K HN 0.268 nan 8.250 nan 0.000 0.453 316 G N -0.367 108.514 108.800 0.135 0.000 2.353 316 G HA2 0.174 4.134 3.960 0.000 0.000 0.615 316 G HA3 0.174 4.134 3.960 0.000 0.000 0.615 316 G C -1.392 173.663 174.900 0.258 0.000 1.280 316 G CA -0.655 44.542 45.100 0.161 0.000 1.000 316 G HN 0.229 nan 8.290 nan 0.000 0.516 317 F N -2.142 117.851 119.950 0.072 0.000 2.668 317 F HA 0.860 5.387 4.527 0.000 0.000 0.309 317 F C -1.396 174.472 175.800 0.113 0.000 1.117 317 F CA -1.869 56.173 58.000 0.070 0.000 0.951 317 F CB 1.739 40.743 39.000 0.007 0.000 1.323 317 F HN 0.928 nan 8.300 nan 0.000 0.451 318 F N 4.208 124.259 119.950 0.167 0.000 2.493 318 F HA 0.816 5.343 4.527 0.000 0.000 0.329 318 F C -2.097 173.818 175.800 0.193 0.000 1.126 318 F CA -1.258 56.784 58.000 0.070 0.000 0.937 318 F CB 1.808 40.830 39.000 0.035 0.000 1.146 318 F HN 0.728 nan 8.300 nan 0.000 0.442 319 L N 5.982 126.784 121.223 -0.701 0.000 2.436 319 L HA 0.518 4.858 4.340 0.000 0.000 0.268 319 L C -1.663 174.784 176.870 -0.705 0.000 0.974 319 L CA -0.325 54.232 54.840 -0.472 0.000 0.826 319 L CB 2.084 44.111 42.059 -0.055 0.000 1.291 319 L HN 0.758 nan 8.230 nan 0.000 0.406 320 Q N 3.685 123.211 119.800 -0.455 0.000 2.331 320 Q HA 0.754 5.094 4.340 0.000 0.000 0.267 320 Q C -1.895 174.036 176.000 -0.114 0.000 1.006 320 Q CA -0.728 54.920 55.803 -0.258 0.000 0.818 320 Q CB 2.017 30.743 28.738 -0.019 0.000 1.276 320 Q HN 0.663 nan 8.270 nan 0.000 0.450 321 V N 3.232 123.079 119.914 -0.111 0.000 2.628 321 V HA 0.543 4.663 4.120 0.000 0.000 0.306 321 V C -0.595 175.460 176.094 -0.065 0.000 1.045 321 V CA -0.727 61.525 62.300 -0.080 0.000 0.905 321 V CB 1.782 33.545 31.823 -0.101 0.000 0.997 321 V HN 0.807 nan 8.190 nan 0.000 0.436 322 E N 2.013 122.190 120.200 -0.039 0.000 2.275 322 E HA 0.530 4.880 4.350 0.000 0.000 0.270 322 E C -0.475 176.100 176.600 -0.043 0.000 0.882 322 E CA -0.601 55.782 56.400 -0.029 0.000 0.758 322 E CB 2.245 31.964 29.700 0.033 0.000 1.195 322 E HN 0.873 nan 8.360 nan 0.000 0.419 323 G N 2.670 111.428 108.800 -0.069 0.000 2.922 323 G HA2 0.417 4.377 3.960 0.000 0.000 0.335 323 G HA3 0.417 4.377 3.960 0.000 0.000 0.335 323 G C 0.648 175.514 174.900 -0.057 0.000 1.016 323 G CA 0.319 45.369 45.100 -0.083 0.000 1.306 323 G HN 0.532 nan 8.290 nan 0.000 0.465 324 A N 2.066 124.873 122.820 -0.020 0.000 1.877 324 A HA -0.029 4.291 4.320 0.000 0.000 0.216 324 A C 2.462 180.055 177.584 0.014 0.000 1.186 324 A CA 1.921 53.968 52.037 0.016 0.000 0.620 324 A CB -0.315 18.711 19.000 0.043 0.000 0.822 324 A HN 0.501 nan 8.150 nan 0.000 0.443 325 S N -0.031 115.663 115.700 -0.009 0.000 2.595 325 S HA 0.028 4.498 4.470 0.000 0.000 0.235 325 S C 1.446 176.016 174.600 -0.050 0.000 0.974 325 S CA 0.693 58.886 58.200 -0.012 0.000 0.942 325 S CB -0.588 62.602 63.200 -0.017 0.000 0.766 325 S HN 0.529 nan 8.310 nan 0.000 0.536 326 I N 1.513 122.036 120.570 -0.078 0.000 2.163 326 I HA -0.192 3.978 4.170 0.000 0.000 0.240 326 I C 2.585 178.623 176.117 -0.132 0.000 1.081 326 I CA 1.351 62.580 61.300 -0.119 0.000 1.353 326 I CB -0.414 37.506 38.000 -0.134 0.000 1.054 326 I HN 0.312 nan 8.210 nan 0.000 0.407 327 D N 1.741 122.095 120.400 -0.078 0.000 2.087 327 D HA -0.233 4.407 4.640 0.000 0.000 0.192 327 D C 2.067 178.351 176.300 -0.026 0.000 0.993 327 D CA 1.760 55.729 54.000 -0.052 0.000 0.828 327 D CB 0.040 40.944 40.800 0.174 0.000 0.968 327 D HN 0.295 nan 8.370 nan 0.000 0.448 328 K N -0.205 120.279 120.400 0.139 0.000 2.074 328 K HA -0.176 4.144 4.320 0.000 0.000 0.209 328 K C 2.300 178.957 176.600 0.095 0.000 1.048 328 K CA 1.074 57.486 56.287 0.209 0.000 0.926 328 K CB -0.085 32.501 32.500 0.144 0.000 0.713 328 K HN 0.240 nan 8.250 nan 0.000 0.444 329 Q N 0.376 120.169 119.800 -0.012 0.000 2.311 329 Q HA -0.044 4.297 4.340 0.000 0.000 0.203 329 Q C 1.719 177.653 176.000 -0.111 0.000 0.954 329 Q CA 0.721 56.494 55.803 -0.050 0.000 0.885 329 Q CB -0.196 28.506 28.738 -0.060 0.000 0.963 329 Q HN 0.328 nan 8.270 nan 0.000 0.471 330 N N 0.249 118.824 118.700 -0.208 0.000 2.171 330 N HA -0.138 4.602 4.740 0.000 0.000 0.184 330 N C 1.556 176.925 175.510 -0.236 0.000 1.021 330 N CA 0.873 53.737 53.050 -0.309 0.000 0.854 330 N CB 0.075 38.048 38.487 -0.856 0.000 0.994 330 N HN 0.326 nan 8.380 nan 0.000 0.426 331 H N 0.278 119.320 119.070 -0.046 0.000 2.387 331 H HA 0.042 4.598 4.556 0.000 0.000 0.299 331 H C 1.526 176.851 175.328 -0.005 0.000 1.090 331 H CA 1.265 57.386 56.048 0.122 0.000 1.332 331 H CB -0.166 29.698 29.762 0.170 0.000 1.386 331 H HN 0.265 nan 8.280 nan 0.000 0.516 332 A N 0.455 123.307 122.820 0.053 0.000 2.206 332 A HA 0.326 4.646 4.320 0.000 0.000 0.211 332 A C 1.520 178.992 177.584 -0.187 0.000 1.158 332 A CA 0.878 52.893 52.037 -0.037 0.000 0.761 332 A CB -0.331 18.655 19.000 -0.022 0.000 0.801 332 A HN 0.440 nan 8.150 nan 0.000 0.473 333 A N -0.330 122.243 122.820 -0.411 0.000 2.739 333 A HA -0.173 4.147 4.320 0.000 0.000 0.296 333 A C 0.127 177.347 177.584 -0.605 0.000 1.488 333 A CA 0.862 52.312 52.037 -0.979 0.000 0.746 333 A CB -2.338 16.263 19.000 -0.665 0.000 1.047 333 A HN 0.643 nan 8.150 nan 0.000 0.477 334 N N -0.423 118.065 118.700 -0.354 0.000 2.682 334 N HA 0.401 5.141 4.740 0.000 0.000 0.252 334 N C -1.867 173.627 175.510 -0.028 0.000 1.081 334 N CA -1.604 51.368 53.050 -0.130 0.000 0.844 334 N CB 1.315 39.759 38.487 -0.073 0.000 1.167 334 N HN 0.037 nan 8.380 nan 0.000 0.523 335 P HA -0.147 nan 4.420 nan 0.000 0.216 335 P C 1.336 178.650 177.300 0.024 0.000 1.167 335 P CA 1.324 64.494 63.100 0.117 0.000 0.914 335 P CB 0.370 32.149 31.700 0.131 0.000 0.793 336 c N -1.200 117.416 118.600 0.027 0.000 2.413 336 c HA -0.082 4.488 4.570 0.000 0.000 0.276 336 c C 2.958 177.100 174.090 0.086 0.000 1.236 336 c CA 1.630 58.013 56.329 0.090 0.000 1.735 336 c CB -2.073 40.518 42.510 0.135 0.000 2.031 336 c HN 0.342 nan 8.230 nan 0.000 0.474 337 G N -1.011 107.809 108.800 0.034 0.000 2.422 337 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 337 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 337 G C 1.586 176.418 174.900 -0.114 0.000 1.146 337 G CA 0.913 46.001 45.100 -0.020 0.000 0.769 337 G HN 0.683 nan 8.290 nan 0.000 0.547 338 Q N -0.183 119.561 119.800 -0.093 0.000 2.046 338 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 338 Q C 2.597 178.484 176.000 -0.187 0.000 0.975 338 Q CA 1.119 56.851 55.803 -0.119 0.000 0.836 338 Q CB -0.192 28.512 28.738 -0.056 0.000 0.896 338 Q HN 0.539 nan 8.270 nan 0.000 0.428 339 I N 0.289 120.742 120.570 -0.194 0.000 2.286 339 I HA -0.184 3.986 4.170 0.000 0.000 0.248 339 I C 2.311 178.055 176.117 -0.620 0.000 1.115 339 I CA 1.058 62.199 61.300 -0.265 0.000 1.392 339 I CB -0.503 37.394 38.000 -0.171 0.000 1.065 339 I HN 0.352 nan 8.210 nan 0.000 0.418 340 G N 0.280 108.520 108.800 -0.934 0.000 2.422 340 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 340 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 340 G C 1.526 175.947 174.900 -0.798 0.000 1.146 340 G CA 0.537 44.693 45.100 -1.574 0.000 0.769 340 G HN 0.282 nan 8.290 nan 0.000 0.547 341 E N 0.336 120.252 120.200 -0.473 0.000 2.285 341 E HA -0.025 4.325 4.350 0.000 0.000 0.194 341 E C 2.604 179.027 176.600 -0.295 0.000 0.997 341 E CA 0.848 57.063 56.400 -0.309 0.000 0.845 341 E CB -0.364 29.212 29.700 -0.207 0.000 0.782 341 E HN 0.351 nan 8.360 nan 0.000 0.491 342 T N 0.593 114.954 114.554 -0.321 0.000 2.978 342 T HA -0.013 4.337 4.350 0.000 0.000 0.262 342 T C 2.122 176.582 174.700 -0.400 0.000 1.063 342 T CA 0.482 62.387 62.100 -0.325 0.000 1.140 342 T CB 0.030 68.744 68.868 -0.258 0.000 0.886 342 T HN -0.044 nan 8.240 nan 0.000 0.470 343 V N 1.990 121.691 119.914 -0.355 0.000 2.358 343 V HA -0.158 3.963 4.120 0.000 0.000 0.246 343 V C 2.427 178.387 176.094 -0.224 0.000 1.047 343 V CA 1.897 64.054 62.300 -0.239 0.000 1.035 343 V CB -0.523 31.177 31.823 -0.203 0.000 0.658 343 V HN 0.462 nan 8.190 nan 0.000 0.452 344 D N 0.009 120.253 120.400 -0.260 0.000 2.092 344 D HA -0.209 4.431 4.640 0.000 0.000 0.193 344 D C 1.971 178.160 176.300 -0.185 0.000 0.994 344 D CA 1.572 55.457 54.000 -0.193 0.000 0.828 344 D CB -0.210 40.471 40.800 -0.198 0.000 0.963 344 D HN 0.274 nan 8.370 nan 0.000 0.450 345 L N 0.553 121.642 121.223 -0.223 0.000 2.083 345 L HA -0.101 4.239 4.340 0.000 0.000 0.209 345 L C 1.700 178.425 176.870 -0.242 0.000 1.083 345 L CA 2.094 56.802 54.840 -0.219 0.000 0.752 345 L CB -0.967 40.951 42.059 -0.234 0.000 0.899 345 L HN 0.087 nan 8.230 nan 0.000 0.433 346 D N -0.676 119.534 120.400 -0.317 0.000 2.123 346 D HA -0.244 4.396 4.640 0.000 0.000 0.196 346 D C 1.954 178.146 176.300 -0.179 0.000 0.992 346 D CA 1.678 55.486 54.000 -0.320 0.000 0.833 346 D CB -0.040 40.506 40.800 -0.423 0.000 0.954 346 D HN 0.555 nan 8.370 nan 0.000 0.455 347 E N -0.145 119.973 120.200 -0.137 0.000 2.085 347 E HA -0.220 4.130 4.350 0.000 0.000 0.194 347 E C 2.173 178.716 176.600 -0.095 0.000 0.994 347 E CA 1.053 57.399 56.400 -0.090 0.000 0.801 347 E CB -0.232 29.425 29.700 -0.071 0.000 0.743 347 E HN 0.420 nan 8.360 nan 0.000 0.453 348 A N 0.898 123.650 122.820 -0.113 0.000 1.902 348 A HA -0.146 4.174 4.320 0.000 0.000 0.217 348 A C 2.509 180.033 177.584 -0.099 0.000 1.181 348 A CA 1.220 53.194 52.037 -0.105 0.000 0.623 348 A CB -0.622 18.308 19.000 -0.116 0.000 0.818 348 A HN 0.122 nan 8.150 nan 0.000 0.443 349 V N 0.017 119.860 119.914 -0.119 0.000 2.407 349 V HA -0.327 3.793 4.120 0.000 0.000 0.248 349 V C 2.605 178.645 176.094 -0.090 0.000 1.055 349 V CA 2.224 64.457 62.300 -0.111 0.000 1.049 349 V CB -0.990 30.747 31.823 -0.142 0.000 0.662 349 V HN 0.636 nan 8.190 nan 0.000 0.455 350 Q N -0.531 119.215 119.800 -0.089 0.000 2.084 350 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 350 Q C 2.564 178.538 176.000 -0.044 0.000 0.978 350 Q CA 1.217 56.977 55.803 -0.071 0.000 0.844 350 Q CB -0.207 28.494 28.738 -0.062 0.000 0.898 350 Q HN 0.484 nan 8.270 nan 0.000 0.426 351 R N 0.259 120.736 120.500 -0.040 0.000 2.096 351 R HA -0.057 4.283 4.340 0.000 0.000 0.235 351 R C 2.099 178.410 176.300 0.019 0.000 1.127 351 R CA 1.267 57.358 56.100 -0.015 0.000 0.968 351 R CB -0.877 29.401 30.300 -0.037 0.000 0.861 351 R HN 0.273 nan 8.270 nan 0.000 0.440 352 A N 1.110 123.928 122.820 -0.002 0.000 1.877 352 A HA -0.126 4.194 4.320 0.000 0.000 0.216 352 A C 2.168 179.802 177.584 0.084 0.000 1.186 352 A CA 1.042 53.101 52.037 0.035 0.000 0.620 352 A CB -0.484 18.509 19.000 -0.013 0.000 0.822 352 A HN 0.111 nan 8.150 nan 0.000 0.443 353 L N 0.067 121.288 121.223 -0.003 0.000 2.046 353 L HA -0.138 4.202 4.340 0.000 0.000 0.208 353 L C 2.336 179.167 176.870 -0.065 0.000 1.077 353 L CA 2.042 56.831 54.840 -0.085 0.000 0.747 353 L CB -1.153 40.807 42.059 -0.165 0.000 0.896 353 L HN 0.511 nan 8.230 nan 0.000 0.432 354 E N -1.522 118.671 120.200 -0.011 0.000 2.085 354 E HA -0.300 4.050 4.350 0.000 0.000 0.194 354 E C 2.081 178.714 176.600 0.055 0.000 0.994 354 E CA 1.653 58.057 56.400 0.007 0.000 0.801 354 E CB -0.295 29.420 29.700 0.025 0.000 0.743 354 E HN 0.447 nan 8.360 nan 0.000 0.453 355 F N 1.079 121.025 119.950 -0.006 0.000 2.146 355 F HA -0.080 4.447 4.527 0.000 0.000 0.298 355 F C 2.117 177.948 175.800 0.051 0.000 1.096 355 F CA 1.223 59.242 58.000 0.033 0.000 1.275 355 F CB -0.261 38.777 39.000 0.063 0.000 1.008 355 F HN -0.046 nan 8.300 nan 0.000 0.480 356 A N 0.926 123.826 122.820 0.133 0.000 1.865 356 A HA -0.243 4.077 4.320 0.000 0.000 0.217 356 A C 2.187 179.787 177.584 0.027 0.000 1.191 356 A CA 2.178 54.276 52.037 0.102 0.000 0.623 356 A CB -0.774 18.364 19.000 0.231 0.000 0.826 356 A HN 0.502 nan 8.150 nan 0.000 0.444 357 K N -0.265 120.120 120.400 -0.026 0.000 2.211 357 K HA -0.114 4.206 4.320 0.000 0.000 0.203 357 K C 2.128 178.698 176.600 -0.051 0.000 1.050 357 K CA 1.267 57.551 56.287 -0.004 0.000 0.945 357 K CB -0.055 32.397 32.500 -0.080 0.000 0.732 357 K HN 0.425 nan 8.250 nan 0.000 0.451 358 K N 1.623 121.945 120.400 -0.130 0.000 2.076 358 K HA -0.122 4.198 4.320 0.000 0.000 0.204 358 K C 1.859 178.319 176.600 -0.234 0.000 1.051 358 K CA 1.337 57.528 56.287 -0.160 0.000 0.949 358 K CB 0.198 32.607 32.500 -0.152 0.000 0.726 358 K HN 0.052 nan 8.250 nan 0.000 0.443 359 E N -0.048 119.896 120.200 -0.427 0.000 2.051 359 E HA -0.094 4.256 4.350 0.000 0.000 0.189 359 E C 1.061 177.550 176.600 -0.185 0.000 0.979 359 E CA 1.554 57.697 56.400 -0.427 0.000 0.803 359 E CB 0.061 29.246 29.700 -0.858 0.000 0.761 359 E HN 0.557 nan 8.360 nan 0.000 0.451 360 G N 0.769 109.499 108.800 -0.117 0.000 2.241 360 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 360 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 360 G C 0.702 175.582 174.900 -0.033 0.000 0.998 360 G CA 0.399 45.474 45.100 -0.042 0.000 0.621 360 G HN 0.329 nan 8.290 nan 0.000 0.519 361 N N 1.013 119.694 118.700 -0.031 0.000 2.416 361 N HA 0.190 4.931 4.740 0.000 0.000 0.267 361 N C -0.598 174.911 175.510 -0.002 0.000 1.294 361 N CA 0.276 53.317 53.050 -0.014 0.000 0.891 361 N CB 1.087 39.571 38.487 -0.005 0.000 1.238 361 N HN 0.307 nan 8.380 nan 0.000 0.508 362 T N 1.518 116.085 114.554 0.021 0.000 2.779 362 T HA 0.342 4.692 4.350 0.000 0.000 0.280 362 T C -0.329 174.404 174.700 0.056 0.000 0.987 362 T CA -0.431 61.702 62.100 0.056 0.000 0.966 362 T CB 1.924 70.909 68.868 0.196 0.000 0.933 362 T HN 0.039 nan 8.240 nan 0.000 0.442 363 L N 5.418 126.652 121.223 0.017 0.000 2.272 363 L HA 0.714 5.054 4.340 0.000 0.000 0.289 363 L C -1.013 175.879 176.870 0.036 0.000 1.032 363 L CA -0.344 54.507 54.840 0.019 0.000 0.810 363 L CB 0.817 42.879 42.059 0.005 0.000 1.205 363 L HN 0.414 nan 8.230 nan 0.000 0.422 364 V N 6.643 126.609 119.914 0.086 0.000 2.555 364 V HA 0.571 4.691 4.120 0.000 0.000 0.302 364 V C -0.065 176.041 176.094 0.021 0.000 1.038 364 V CA -0.431 61.905 62.300 0.060 0.000 0.887 364 V CB 1.741 33.631 31.823 0.112 0.000 0.991 364 V HN 0.668 nan 8.190 nan 0.000 0.434 365 I N 4.192 124.736 120.570 -0.043 0.000 2.569 365 I HA 0.553 4.723 4.170 0.000 0.000 0.290 365 I C -1.052 174.983 176.117 -0.136 0.000 1.088 365 I CA -0.794 60.456 61.300 -0.084 0.000 1.047 365 I CB 2.366 40.304 38.000 -0.103 0.000 1.237 365 I HN 0.259 nan 8.210 nan 0.000 0.421 366 V N 4.701 124.528 119.914 -0.146 0.000 2.487 366 V HA 0.746 4.866 4.120 0.000 0.000 0.298 366 V C -0.120 175.842 176.094 -0.221 0.000 1.028 366 V CA -0.184 62.010 62.300 -0.176 0.000 0.860 366 V CB 1.784 33.520 31.823 -0.145 0.000 0.991 366 V HN 0.919 nan 8.190 nan 0.000 0.427 367 T N 2.695 117.091 114.554 -0.262 0.000 2.647 367 T HA 0.845 5.195 4.350 0.000 0.000 0.302 367 T C -1.542 173.009 174.700 -0.249 0.000 1.389 367 T CA 0.405 62.327 62.100 -0.298 0.000 1.037 367 T CB 1.683 70.264 68.868 -0.479 0.000 1.755 367 T HN 1.204 nan 8.240 nan 0.000 0.467 368 A N 0.315 123.018 122.820 -0.196 0.000 2.566 368 A HA 0.668 4.988 4.320 0.000 0.000 0.292 368 A C 0.157 177.730 177.584 -0.019 0.000 1.112 368 A CA 0.217 52.163 52.037 -0.150 0.000 0.707 368 A CB 1.239 20.135 19.000 -0.173 0.000 1.302 368 A HN 0.850 nan 8.150 nan 0.000 0.409 369 D N -0.403 119.979 120.400 -0.030 0.000 2.194 369 D HA 0.138 4.778 4.640 0.000 0.000 0.204 369 D C 0.513 176.762 176.300 -0.086 0.000 0.964 369 D CA 2.063 56.185 54.000 0.204 0.000 0.846 369 D CB -0.305 40.724 40.800 0.381 0.000 0.962 369 D HN 0.863 nan 8.370 nan 0.000 0.490 370 H N -2.785 116.137 119.070 -0.248 0.000 2.917 370 H HA 0.706 5.262 4.556 0.000 0.000 0.299 370 H C -1.326 173.823 175.328 -0.300 0.000 1.418 370 H CA -0.894 54.791 56.048 -0.606 0.000 1.138 370 H CB 0.654 30.268 29.762 -0.247 0.000 1.830 370 H HN 0.080 nan 8.280 nan 0.000 0.514 371 A N 0.505 123.351 122.820 0.045 0.000 2.272 371 A HA 0.519 4.839 4.320 0.000 0.000 0.275 371 A C -0.462 177.264 177.584 0.236 0.000 1.096 371 A CA -0.179 51.941 52.037 0.137 0.000 0.822 371 A CB 0.391 19.514 19.000 0.206 0.000 1.088 371 A HN 0.771 nan 8.150 nan 0.000 0.495 372 H N -1.745 117.380 119.070 0.091 0.000 3.043 372 H HA 0.616 5.172 4.556 0.000 0.000 0.302 372 H C 1.104 176.483 175.328 0.084 0.000 1.506 372 H CA 0.176 56.274 56.048 0.084 0.000 1.282 372 H CB 1.902 31.665 29.762 0.002 0.000 1.914 372 H HN 0.607 nan 8.280 nan 0.000 0.625 373 A N 0.321 123.416 122.820 0.459 0.000 1.930 373 A HA -0.027 4.293 4.320 0.000 0.000 0.215 373 A C 0.893 178.527 177.584 0.083 0.000 1.176 373 A CA 0.940 53.145 52.037 0.280 0.000 0.632 373 A CB -0.688 18.546 19.000 0.389 0.000 0.819 373 A HN 0.562 nan 8.150 nan 0.000 0.445 374 S N 0.329 116.017 115.700 -0.019 0.000 2.563 374 S HA 0.238 4.708 4.470 0.000 0.000 0.294 374 S C -0.276 174.196 174.600 -0.214 0.000 1.279 374 S CA -0.086 57.892 58.200 -0.370 0.000 1.069 374 S CB 0.296 63.315 63.200 -0.302 0.000 0.828 374 S HN 0.505 nan 8.310 nan 0.000 0.497 375 Q N 2.145 121.783 119.800 -0.270 0.000 2.356 375 Q HA 0.506 4.846 4.340 0.000 0.000 0.270 375 Q C -0.817 175.111 176.000 -0.120 0.000 1.058 375 Q CA -0.595 55.129 55.803 -0.132 0.000 0.802 375 Q CB 2.118 30.808 28.738 -0.080 0.000 1.303 375 Q HN 0.758 nan 8.270 nan 0.000 0.444 376 I N 3.502 124.037 120.570 -0.058 0.000 2.352 376 I HA 0.275 4.445 4.170 0.000 0.000 0.290 376 I C 0.123 176.229 176.117 -0.017 0.000 1.036 376 I CA -0.538 60.744 61.300 -0.030 0.000 1.336 376 I CB 0.582 38.580 38.000 -0.003 0.000 1.407 376 I HN 0.322 nan 8.210 nan 0.000 0.497 377 V N 3.093 122.999 119.914 -0.013 0.000 3.158 377 V HA 0.816 4.936 4.120 0.000 0.000 0.311 377 V C 0.225 176.321 176.094 0.004 0.000 1.181 377 V CA -1.191 61.107 62.300 -0.003 0.000 1.054 377 V CB 1.505 33.326 31.823 -0.004 0.000 1.085 377 V HN 0.734 nan 8.190 nan 0.000 0.446 378 A N 1.122 123.945 122.820 0.004 0.000 2.540 378 A HA 0.446 4.766 4.320 0.000 0.000 0.239 378 A C -1.218 176.368 177.584 0.003 0.000 1.061 378 A CA -0.325 51.714 52.037 0.004 0.000 0.758 378 A CB -0.552 18.448 19.000 0.001 0.000 0.991 378 A HN 0.851 nan 8.150 nan 0.000 0.502 379 P HA -0.195 nan 4.420 nan 0.000 0.217 379 P C 0.596 177.894 177.300 -0.005 0.000 1.151 379 P CA 1.850 64.953 63.100 0.005 0.000 0.849 379 P CB 0.098 31.801 31.700 0.004 0.000 0.787 380 D N -2.953 117.440 120.400 -0.011 0.000 2.358 380 D HA 0.011 4.651 4.640 0.000 0.000 0.224 380 D C -0.242 176.039 176.300 -0.031 0.000 1.123 380 D CA 0.117 54.102 54.000 -0.024 0.000 0.833 380 D CB -0.685 40.101 40.800 -0.024 0.000 0.946 380 D HN 0.031 nan 8.370 nan 0.000 0.505 381 T N 1.462 116.005 114.554 -0.018 0.000 2.888 381 T HA 0.023 4.373 4.350 0.000 0.000 0.301 381 T C 0.253 174.937 174.700 -0.027 0.000 1.001 381 T CA -0.039 62.053 62.100 -0.013 0.000 1.147 381 T CB 1.465 70.335 68.868 0.004 0.000 0.931 381 T HN 0.119 nan 8.240 nan 0.000 0.541 382 K N 2.610 122.992 120.400 -0.030 0.000 2.357 382 K HA 0.565 4.886 4.320 0.000 0.000 0.251 382 K C -0.483 176.153 176.600 0.061 0.000 1.069 382 K CA -0.596 55.663 56.287 -0.048 0.000 0.994 382 K CB 0.197 32.632 32.500 -0.109 0.000 1.411 382 K HN 0.664 nan 8.250 nan 0.000 0.450 383 A N 3.902 126.778 122.820 0.093 0.000 2.295 383 A HA 0.465 4.785 4.320 0.000 0.000 0.318 383 A C -1.687 175.970 177.584 0.122 0.000 1.134 383 A CA -1.465 50.632 52.037 0.100 0.000 0.827 383 A CB 0.542 19.591 19.000 0.082 0.000 1.136 383 A HN 0.667 nan 8.150 nan 0.000 0.493 384 P HA 0.009 nan 4.420 nan 0.000 0.225 384 P C 0.963 178.422 177.300 0.265 0.000 1.156 384 P CA 1.423 64.663 63.100 0.234 0.000 0.787 384 P CB 0.255 32.049 31.700 0.156 0.000 0.802 385 G N 0.370 109.288 108.800 0.197 0.000 3.022 385 G HA2 0.498 4.458 3.960 0.000 0.000 0.157 385 G HA3 0.498 4.458 3.960 0.000 0.000 0.157 385 G C -0.614 174.419 174.900 0.221 0.000 1.468 385 G CA -0.579 44.640 45.100 0.199 0.000 1.058 385 G HN 0.064 nan 8.290 nan 0.000 0.581 386 L N 1.268 122.621 121.223 0.217 0.000 2.282 386 L HA 0.518 4.859 4.340 0.000 0.000 0.288 386 L C 0.299 177.326 176.870 0.262 0.000 1.033 386 L CA -0.608 54.362 54.840 0.217 0.000 0.807 386 L CB 1.674 43.842 42.059 0.182 0.000 1.209 386 L HN 0.664 nan 8.230 nan 0.000 0.423 387 T N 0.248 114.915 114.554 0.189 0.000 2.907 387 T HA 0.683 5.033 4.350 0.000 0.000 0.290 387 T C -0.873 173.915 174.700 0.145 0.000 1.066 387 T CA -0.852 61.347 62.100 0.164 0.000 1.012 387 T CB 2.506 71.434 68.868 0.100 0.000 1.184 387 T HN 0.609 nan 8.240 nan 0.000 0.522 388 Q N -0.051 119.825 119.800 0.127 0.000 2.378 388 Q HA 0.572 4.912 4.340 0.000 0.000 0.262 388 Q C -1.888 174.165 176.000 0.088 0.000 0.978 388 Q CA -0.869 54.997 55.803 0.106 0.000 0.918 388 Q CB 1.856 30.669 28.738 0.125 0.000 1.415 388 Q HN 1.192 nan 8.270 nan 0.000 0.409 389 A N 3.479 126.342 122.820 0.073 0.000 2.310 389 A HA 0.763 5.083 4.320 0.000 0.000 0.299 389 A C -1.218 176.420 177.584 0.090 0.000 1.147 389 A CA -0.258 51.820 52.037 0.069 0.000 0.818 389 A CB 0.473 19.503 19.000 0.050 0.000 1.096 389 A HN 0.562 nan 8.150 nan 0.000 0.495 390 L N 1.650 122.941 121.223 0.113 0.000 2.371 390 L HA 0.404 4.744 4.340 0.000 0.000 0.262 390 L C -0.291 176.677 176.870 0.164 0.000 1.006 390 L CA -0.545 54.400 54.840 0.175 0.000 0.818 390 L CB 2.007 44.217 42.059 0.252 0.000 1.354 390 L HN 0.602 nan 8.230 nan 0.000 0.415 391 N N 1.207 120.008 118.700 0.168 0.000 2.500 391 N HA 0.248 4.988 4.740 0.000 0.000 0.236 391 N C -0.225 175.236 175.510 -0.082 0.000 1.022 391 N CA -0.156 52.922 53.050 0.045 0.000 0.935 391 N CB 1.250 39.745 38.487 0.014 0.000 1.147 391 N HN 0.779 nan 8.380 nan 0.000 0.512 392 T N -1.314 113.176 114.554 -0.106 0.000 2.732 392 T HA 0.126 4.476 4.350 0.000 0.000 0.287 392 T C 1.337 175.860 174.700 -0.295 0.000 0.993 392 T CA -0.378 61.560 62.100 -0.271 0.000 0.966 392 T CB 1.520 70.334 68.868 -0.091 0.000 1.047 392 T HN 0.293 nan 8.240 nan 0.000 0.527 393 K N -0.221 119.998 120.400 -0.302 0.000 2.283 393 K HA -0.106 4.214 4.320 0.000 0.000 0.202 393 K C 1.062 177.587 176.600 -0.124 0.000 1.048 393 K CA 1.031 57.194 56.287 -0.207 0.000 0.948 393 K CB -0.186 32.215 32.500 -0.165 0.000 0.742 393 K HN 0.539 nan 8.250 nan 0.000 0.458 394 D N -0.403 119.937 120.400 -0.101 0.000 2.363 394 D HA -0.022 4.618 4.640 0.000 0.000 0.220 394 D C 1.006 177.273 176.300 -0.056 0.000 0.994 394 D CA 1.042 55.003 54.000 -0.065 0.000 0.890 394 D CB 0.412 41.184 40.800 -0.047 0.000 0.906 394 D HN 0.476 nan 8.370 nan 0.000 0.530 395 G N 0.426 109.186 108.800 -0.067 0.000 2.143 395 G HA2 -0.186 3.774 3.960 0.000 0.000 0.249 395 G HA3 -0.186 3.774 3.960 0.000 0.000 0.249 395 G C 0.433 175.312 174.900 -0.035 0.000 0.981 395 G CA 0.371 45.441 45.100 -0.051 0.000 0.665 395 G HN 0.643 nan 8.290 nan 0.000 0.528 396 A N -1.122 121.678 122.820 -0.033 0.000 2.282 396 A HA 0.916 5.236 4.320 0.000 0.000 0.324 396 A C 0.055 177.638 177.584 -0.002 0.000 1.119 396 A CA -0.178 51.849 52.037 -0.015 0.000 0.880 396 A CB 1.803 20.795 19.000 -0.012 0.000 1.294 396 A HN 1.094 nan 8.150 nan 0.000 0.493 397 V N 1.130 121.050 119.914 0.011 0.000 2.472 397 V HA 0.524 4.644 4.120 0.000 0.000 0.290 397 V C -0.048 176.069 176.094 0.039 0.000 1.037 397 V CA -0.164 62.154 62.300 0.030 0.000 0.908 397 V CB 1.289 33.127 31.823 0.025 0.000 0.985 397 V HN 0.882 nan 8.190 nan 0.000 0.454 398 M N 5.439 125.078 119.600 0.066 0.000 2.259 398 M HA 0.631 5.111 4.480 0.000 0.000 0.304 398 M C -1.662 174.679 176.300 0.068 0.000 1.019 398 M CA -0.454 54.886 55.300 0.067 0.000 0.922 398 M CB 1.826 34.483 32.600 0.096 0.000 1.600 398 M HN 0.425 nan 8.290 nan 0.000 0.433 399 V N 5.911 125.852 119.914 0.045 0.000 2.472 399 V HA 0.499 4.619 4.120 0.000 0.000 0.290 399 V C 0.058 176.165 176.094 0.022 0.000 1.037 399 V CA -0.548 61.776 62.300 0.041 0.000 0.908 399 V CB 1.789 33.630 31.823 0.029 0.000 0.985 399 V HN 0.875 nan 8.190 nan 0.000 0.454 400 M N 3.297 122.911 119.600 0.025 0.000 2.404 400 M HA 0.475 4.955 4.480 0.000 0.000 0.338 400 M C -0.253 175.996 176.300 -0.085 0.000 1.150 400 M CA -0.041 55.228 55.300 -0.050 0.000 1.016 400 M CB 1.849 34.441 32.600 -0.013 0.000 1.672 400 M HN 0.659 nan 8.290 nan 0.000 0.448 401 S N 1.955 117.512 115.700 -0.237 0.000 2.536 401 S HA 0.724 5.194 4.470 0.000 0.000 0.298 401 S C -1.765 172.580 174.600 -0.425 0.000 1.083 401 S CA -0.422 57.676 58.200 -0.171 0.000 0.995 401 S CB 0.995 64.159 63.200 -0.058 0.000 1.058 401 S HN 0.552 nan 8.310 nan 0.000 0.488 402 Y N 1.685 122.024 120.300 0.064 0.000 2.535 402 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 402 Y C 0.815 176.764 175.900 0.082 0.000 1.041 402 Y CA -0.738 57.406 58.100 0.074 0.000 1.307 402 Y CB 1.652 40.154 38.460 0.069 0.000 1.095 402 Y HN 0.815 nan 8.280 nan 0.000 0.534 403 G N 1.308 110.212 108.800 0.173 0.000 4.432 403 G HA2 0.016 3.976 3.960 0.000 0.000 0.294 403 G HA3 0.016 3.976 3.960 0.000 0.000 0.294 403 G C 0.153 175.127 174.900 0.124 0.000 1.141 403 G CA -0.441 44.745 45.100 0.144 0.000 0.895 403 G HN 0.530 nan 8.290 nan 0.000 0.548 404 N N -0.748 118.037 118.700 0.143 0.000 2.200 404 N HA 0.194 4.934 4.740 0.000 0.000 0.224 404 N C -0.117 175.459 175.510 0.110 0.000 1.179 404 N CA -0.361 52.760 53.050 0.118 0.000 0.877 404 N CB 0.965 39.525 38.487 0.121 0.000 1.072 404 N HN 0.055 nan 8.380 nan 0.000 0.519 405 S N -0.644 115.125 115.700 0.114 0.000 2.535 405 S HA 0.307 4.777 4.470 0.000 0.000 0.272 405 S C -0.739 173.905 174.600 0.074 0.000 1.149 405 S CA -0.551 57.704 58.200 0.091 0.000 0.888 405 S CB 1.195 64.459 63.200 0.106 0.000 1.110 405 S HN 0.163 nan 8.310 nan 0.000 0.463 406 E N 1.124 121.353 120.200 0.048 0.000 2.481 406 E HA 0.169 4.519 4.350 0.000 0.000 0.198 406 E C -0.026 176.587 176.600 0.020 0.000 1.027 406 E CA -0.041 56.376 56.400 0.029 0.000 0.900 406 E CB 0.520 30.228 29.700 0.013 0.000 0.993 406 E HN 0.516 nan 8.360 nan 0.000 0.482 407 E N 0.659 120.876 120.200 0.028 0.000 2.869 407 E HA 0.007 4.357 4.350 0.000 0.000 0.258 407 E C 0.292 176.906 176.600 0.023 0.000 1.354 407 E CA 0.101 56.512 56.400 0.019 0.000 1.065 407 E CB 0.483 30.193 29.700 0.017 0.000 1.215 407 E HN -0.110 nan 8.360 nan 0.000 0.659 408 D N -0.803 119.606 120.400 0.014 0.000 2.349 408 D HA 0.054 4.694 4.640 0.000 0.000 0.224 408 D C -0.303 176.016 176.300 0.031 0.000 1.029 408 D CA 0.443 54.451 54.000 0.014 0.000 0.879 408 D CB 0.212 41.012 40.800 0.001 0.000 0.906 408 D HN 0.050 nan 8.370 nan 0.000 0.528 409 S N 0.266 115.999 115.700 0.054 0.000 2.557 409 S HA 0.248 4.719 4.470 0.000 0.000 0.291 409 S C -0.620 174.098 174.600 0.196 0.000 1.116 409 S CA -0.856 57.415 58.200 0.118 0.000 0.992 409 S CB 1.247 64.479 63.200 0.053 0.000 1.028 409 S HN -0.221 nan 8.310 nan 0.000 0.484 410 Q N 2.751 122.721 119.800 0.284 0.000 2.340 410 Q HA 0.328 4.668 4.340 0.000 0.000 0.249 410 Q C -0.003 176.256 176.000 0.432 0.000 0.957 410 Q CA -0.011 55.979 55.803 0.311 0.000 0.882 410 Q CB 0.742 29.666 28.738 0.310 0.000 1.235 410 Q HN 0.692 nan 8.270 nan 0.000 0.439 411 E N 1.300 121.674 120.200 0.290 0.000 2.277 411 E HA 0.178 4.528 4.350 0.000 0.000 0.274 411 E C -0.193 176.468 176.600 0.101 0.000 1.022 411 E CA -0.376 56.145 56.400 0.202 0.000 0.853 411 E CB 0.831 30.603 29.700 0.120 0.000 1.086 411 E HN 0.476 nan 8.360 nan 0.000 0.397 412 H N 0.438 119.371 119.070 -0.228 0.000 2.822 412 H HA 0.095 4.651 4.556 0.000 0.000 0.373 412 H C 0.442 175.718 175.328 -0.088 0.000 1.223 412 H CA 0.174 55.994 56.048 -0.381 0.000 1.436 412 H CB 0.794 30.285 29.762 -0.451 0.000 1.439 412 H HN 0.466 nan 8.280 nan 0.000 0.618 413 T N -1.808 112.830 114.554 0.140 0.000 2.906 413 T HA 0.372 4.722 4.350 0.000 0.000 0.295 413 T C 0.983 175.834 174.700 0.252 0.000 1.075 413 T CA -0.569 61.634 62.100 0.171 0.000 1.005 413 T CB 1.700 70.658 68.868 0.149 0.000 1.136 413 T HN 0.608 nan 8.240 nan 0.000 0.498 414 G N 0.212 109.141 108.800 0.215 0.000 3.088 414 G HA2 0.240 4.200 3.960 0.000 0.000 0.217 414 G HA3 0.240 4.200 3.960 0.000 0.000 0.217 414 G C 0.601 175.601 174.900 0.167 0.000 1.159 414 G CA 0.065 45.299 45.100 0.223 0.000 0.760 414 G HN 0.936 nan 8.290 nan 0.000 0.550 415 S N 0.806 116.625 115.700 0.198 0.000 2.558 415 S HA 0.117 4.588 4.470 0.000 0.000 0.291 415 S C 0.946 175.713 174.600 0.277 0.000 1.306 415 S CA -0.368 57.937 58.200 0.175 0.000 1.056 415 S CB 0.306 63.597 63.200 0.152 0.000 0.836 415 S HN 0.612 nan 8.310 nan 0.000 0.504 416 Q N 4.096 124.014 119.800 0.198 0.000 2.421 416 Q HA 0.445 4.785 4.340 0.000 0.000 0.255 416 Q C 0.008 176.181 176.000 0.288 0.000 1.013 416 Q CA -0.518 55.444 55.803 0.264 0.000 0.895 416 Q CB 0.323 29.170 28.738 0.181 0.000 1.271 416 Q HN 0.611 nan 8.270 nan 0.000 0.460 417 L N -1.598 119.834 121.223 0.348 0.000 2.322 417 L HA 0.620 4.960 4.340 0.000 0.000 0.252 417 L C -0.587 176.363 176.870 0.134 0.000 1.055 417 L CA -1.257 53.711 54.840 0.214 0.000 0.849 417 L CB 1.526 43.682 42.059 0.162 0.000 1.446 417 L HN 0.894 nan 8.230 nan 0.000 0.416 418 R N 1.011 121.531 120.500 0.033 0.000 2.590 418 R HA 0.524 4.864 4.340 0.000 0.000 0.274 418 R C -1.102 175.087 176.300 -0.184 0.000 1.061 418 R CA -0.062 56.013 56.100 -0.043 0.000 1.081 418 R CB 0.594 30.877 30.300 -0.029 0.000 0.984 418 R HN 0.795 nan 8.270 nan 0.000 0.448 419 I N 2.872 123.312 120.570 -0.218 0.000 2.534 419 I HA 0.507 4.677 4.170 0.000 0.000 0.288 419 I C -1.556 174.461 176.117 -0.167 0.000 1.077 419 I CA -0.416 60.684 61.300 -0.333 0.000 1.051 419 I CB 1.902 39.580 38.000 -0.537 0.000 1.234 419 I HN 0.789 nan 8.210 nan 0.000 0.425 420 A N 5.794 128.529 122.820 -0.142 0.000 2.414 420 A HA 0.990 5.310 4.320 0.000 0.000 0.306 420 A C -1.245 176.310 177.584 -0.047 0.000 1.054 420 A CA -0.218 51.779 52.037 -0.066 0.000 0.724 420 A CB 1.749 20.724 19.000 -0.041 0.000 1.267 420 A HN 1.022 nan 8.150 nan 0.000 0.418 421 A N 0.501 123.320 122.820 -0.003 0.000 2.566 421 A HA 0.861 5.181 4.320 0.000 0.000 0.292 421 A C -1.610 176.031 177.584 0.096 0.000 1.112 421 A CA -0.479 51.574 52.037 0.027 0.000 0.707 421 A CB 1.310 20.309 19.000 -0.003 0.000 1.302 421 A HN 1.942 nan 8.150 nan 0.000 0.409 422 Y N -0.136 120.155 120.300 -0.016 0.000 2.441 422 Y HA 0.578 5.128 4.550 0.000 0.000 0.334 422 Y C 0.034 175.933 175.900 -0.003 0.000 1.061 422 Y CA 0.582 58.678 58.100 -0.007 0.000 1.032 422 Y CB 1.610 40.068 38.460 -0.004 0.000 1.266 422 Y HN 2.256 nan 8.280 nan 0.000 0.441 423 G N 4.793 113.090 108.800 -0.839 0.000 2.408 423 G HA2 0.010 3.970 3.960 0.000 0.000 0.682 423 G HA3 0.010 3.970 3.960 0.000 0.000 0.682 423 G C -3.303 171.441 174.900 -0.259 0.000 1.303 423 G CA -0.877 43.920 45.100 -0.505 0.000 0.966 423 G HN 0.529 nan 8.290 nan 0.000 0.560 424 P HA 0.170 nan 4.420 nan 0.000 0.265 424 P C 0.281 177.598 177.300 0.029 0.000 1.193 424 P CA 1.007 64.055 63.100 -0.085 0.000 0.765 424 P CB 0.157 31.850 31.700 -0.011 0.000 0.823 425 H N 0.761 119.787 119.070 -0.074 0.000 3.257 425 H HA -0.170 4.386 4.556 0.000 0.000 0.222 425 H C 1.151 176.451 175.328 -0.046 0.000 1.143 425 H CA 0.951 56.970 56.048 -0.049 0.000 1.152 425 H CB -1.848 27.892 29.762 -0.036 0.000 1.188 425 H HN 0.618 nan 8.280 nan 0.000 0.315 426 A N 0.650 123.467 122.820 -0.005 0.000 2.168 426 A HA 0.331 4.651 4.320 0.000 0.000 0.215 426 A C 2.403 179.982 177.584 -0.009 0.000 1.152 426 A CA 1.220 53.249 52.037 -0.014 0.000 0.716 426 A CB -0.275 18.690 19.000 -0.059 0.000 0.794 426 A HN 0.500 nan 8.150 nan 0.000 0.465 427 A N 0.340 123.149 122.820 -0.018 0.000 2.121 427 A HA -0.089 4.231 4.320 0.000 0.000 0.218 427 A C 1.510 179.105 177.584 0.018 0.000 1.154 427 A CA 1.050 53.081 52.037 -0.010 0.000 0.679 427 A CB -0.428 18.555 19.000 -0.028 0.000 0.795 427 A HN 0.536 nan 8.150 nan 0.000 0.458 428 N N -0.190 118.534 118.700 0.040 0.000 2.521 428 N HA 0.008 4.748 4.740 0.000 0.000 0.188 428 N C 0.948 176.495 175.510 0.062 0.000 1.146 428 N CA 0.625 53.713 53.050 0.063 0.000 0.893 428 N CB 0.566 39.111 38.487 0.096 0.000 0.975 428 N HN 0.318 nan 8.380 nan 0.000 0.451 429 V N 0.145 120.082 119.914 0.039 0.000 3.565 429 V HA 0.081 4.201 4.120 0.000 0.000 0.260 429 V C 0.819 176.928 176.094 0.024 0.000 1.231 429 V CA 0.265 62.580 62.300 0.024 0.000 1.100 429 V CB 0.699 32.517 31.823 -0.008 0.000 0.807 429 V HN -0.105 nan 8.190 nan 0.000 0.454 430 V N 1.230 121.160 119.914 0.026 0.000 2.686 430 V HA 0.666 4.787 4.120 0.000 0.000 0.295 430 V C 0.952 177.070 176.094 0.040 0.000 1.055 430 V CA 0.817 63.133 62.300 0.026 0.000 1.050 430 V CB 0.128 31.962 31.823 0.019 0.000 0.984 430 V HN 0.629 nan 8.190 nan 0.000 0.482 431 G N 3.239 112.065 108.800 0.042 0.000 2.615 431 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 431 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 431 G C -0.961 173.982 174.900 0.072 0.000 1.339 431 G CA -0.137 44.993 45.100 0.051 0.000 0.884 431 G HN 1.070 nan 8.290 nan 0.000 0.559 432 L N 1.719 122.988 121.223 0.077 0.000 2.276 432 L HA 0.765 5.105 4.340 0.000 0.000 0.286 432 L C 1.120 178.060 176.870 0.117 0.000 1.061 432 L CA 1.111 56.013 54.840 0.103 0.000 0.807 432 L CB 1.046 43.157 42.059 0.088 0.000 1.177 432 L HN 1.544 nan 8.230 nan 0.000 0.429 433 T N 0.266 114.917 114.554 0.163 0.000 2.669 433 T HA 0.606 4.956 4.350 0.000 0.000 0.283 433 T C -0.948 173.867 174.700 0.192 0.000 1.019 433 T CA -0.797 61.404 62.100 0.169 0.000 1.039 433 T CB 1.357 70.338 68.868 0.188 0.000 1.374 433 T HN 0.538 nan 8.240 nan 0.000 0.523 434 D N -1.407 119.093 120.400 0.166 0.000 2.414 434 D HA 0.343 4.984 4.640 0.000 0.000 0.241 434 D C 1.030 177.374 176.300 0.073 0.000 1.008 434 D CA -0.673 53.376 54.000 0.082 0.000 1.001 434 D CB 2.166 42.990 40.800 0.041 0.000 1.277 434 D HN 0.662 nan 8.370 nan 0.000 0.538 435 Q N -0.411 119.296 119.800 -0.156 0.000 2.224 435 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 435 Q C 1.455 177.540 176.000 0.142 0.000 0.970 435 Q CA 1.912 57.619 55.803 -0.160 0.000 0.865 435 Q CB 0.046 28.619 28.738 -0.274 0.000 0.922 435 Q HN 0.692 nan 8.270 nan 0.000 0.445 436 T N -2.435 112.181 114.554 0.104 0.000 2.942 436 T HA -0.087 4.263 4.350 0.000 0.000 0.265 436 T C 1.306 176.249 174.700 0.405 0.000 1.062 436 T CA 1.012 63.240 62.100 0.213 0.000 1.139 436 T CB -0.181 68.762 68.868 0.125 0.000 0.883 436 T HN 0.204 nan 8.240 nan 0.000 0.468 437 D N 1.256 121.839 120.400 0.306 0.000 2.149 437 D HA -0.073 4.567 4.640 0.000 0.000 0.198 437 D C 2.044 178.556 176.300 0.354 0.000 0.990 437 D CA 0.902 55.097 54.000 0.325 0.000 0.839 437 D CB -0.263 40.664 40.800 0.212 0.000 0.948 437 D HN 0.265 nan 8.370 nan 0.000 0.460 438 L N 0.659 122.085 121.223 0.338 0.000 2.051 438 L HA -0.212 4.128 4.340 0.000 0.000 0.214 438 L C 2.115 179.134 176.870 0.247 0.000 1.076 438 L CA 1.492 56.503 54.840 0.286 0.000 0.758 438 L CB -0.953 41.316 42.059 0.350 0.000 0.890 438 L HN -0.020 nan 8.230 nan 0.000 0.433 439 F N -0.866 119.185 119.950 0.169 0.000 2.075 439 F HA -0.283 4.244 4.527 0.000 0.000 0.297 439 F C 2.119 177.846 175.800 -0.120 0.000 1.113 439 F CA 1.803 59.802 58.000 -0.002 0.000 1.218 439 F CB -0.633 38.291 39.000 -0.127 0.000 0.984 439 F HN 0.151 nan 8.300 nan 0.000 0.472 440 Y N 0.197 120.559 120.300 0.103 0.000 2.352 440 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 440 Y C 2.625 178.466 175.900 -0.100 0.000 1.136 440 Y CA 1.688 59.776 58.100 -0.020 0.000 1.227 440 Y CB -1.162 37.373 38.460 0.125 0.000 0.991 440 Y HN 0.034 nan 8.280 nan 0.000 0.545 441 T N -0.011 114.592 114.554 0.081 0.000 2.777 441 T HA -0.170 4.180 4.350 0.000 0.000 0.266 441 T C 1.886 176.522 174.700 -0.107 0.000 1.040 441 T CA 1.522 63.635 62.100 0.021 0.000 1.141 441 T CB -0.238 68.674 68.868 0.074 0.000 0.868 441 T HN 0.304 nan 8.240 nan 0.000 0.444 442 M N 0.760 120.267 119.600 -0.156 0.000 2.156 442 M HA -0.012 4.468 4.480 0.000 0.000 0.264 442 M C 2.420 178.534 176.300 -0.309 0.000 1.067 442 M CA 1.406 56.586 55.300 -0.200 0.000 1.131 442 M CB -0.445 32.055 32.600 -0.166 0.000 1.368 442 M HN 0.091 nan 8.290 nan 0.000 0.416 443 K N 0.961 121.081 120.400 -0.467 0.000 2.103 443 K HA -0.159 4.161 4.320 0.000 0.000 0.207 443 K C 1.905 178.345 176.600 -0.267 0.000 1.048 443 K CA 1.674 57.695 56.287 -0.443 0.000 0.930 443 K CB -0.064 32.074 32.500 -0.604 0.000 0.716 443 K HN 0.288 nan 8.250 nan 0.000 0.444 444 A N 0.599 123.277 122.820 -0.237 0.000 1.930 444 A HA 0.089 4.409 4.320 0.000 0.000 0.215 444 A C 2.285 179.616 177.584 -0.422 0.000 1.176 444 A CA 1.275 53.176 52.037 -0.227 0.000 0.632 444 A CB -0.621 18.295 19.000 -0.140 0.000 0.819 444 A HN 0.449 nan 8.150 nan 0.000 0.445 445 A N -0.686 121.793 122.820 -0.569 0.000 1.902 445 A HA 0.001 4.321 4.320 0.000 0.000 0.217 445 A C 1.888 179.291 177.584 -0.302 0.000 1.181 445 A CA 1.627 53.225 52.037 -0.732 0.000 0.623 445 A CB -0.439 18.318 19.000 -0.404 0.000 0.818 445 A HN 0.394 nan 8.150 nan 0.000 0.443 446 L N -0.966 120.130 121.223 -0.212 0.000 2.492 446 L HA 0.200 4.540 4.340 0.000 0.000 0.223 446 L C 1.738 178.546 176.870 -0.105 0.000 1.132 446 L CA 1.173 55.938 54.840 -0.126 0.000 0.850 446 L CB -0.912 41.076 42.059 -0.119 0.000 0.966 446 L HN 0.693 nan 8.230 nan 0.000 0.454 447 G N -0.697 108.026 108.800 -0.127 0.000 2.198 447 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 447 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 447 G C 0.750 175.607 174.900 -0.071 0.000 1.025 447 G CA 0.456 45.508 45.100 -0.081 0.000 0.769 447 G HN 0.251 nan 8.290 nan 0.000 0.507 448 L N -0.034 121.127 121.223 -0.103 0.000 2.650 448 L HA 0.263 4.603 4.340 0.000 0.000 0.235 448 L C 1.870 178.698 176.870 -0.071 0.000 1.149 448 L CA 0.825 55.609 54.840 -0.093 0.000 0.887 448 L CB -0.559 41.414 42.059 -0.143 0.000 1.021 448 L HN 0.388 nan 8.230 nan 0.000 0.441 449 K N 0.000 120.366 120.400 -0.057 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 449 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543