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 1khn_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 VSTAELQHAT 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 0.000 176.108 176.094 0.024 0.000 1.182 6 V CA 0.000 62.322 62.300 0.036 0.000 1.235 6 V CB 0.000 31.844 31.823 0.035 0.000 1.184 7 L N 0.348 121.596 121.223 0.042 0.000 2.448 7 L HA 0.430 4.770 4.340 0.000 0.000 0.184 7 L C 2.159 179.039 176.870 0.016 0.000 1.310 7 L CA 2.723 57.588 54.840 0.042 0.000 2.940 7 L CB -0.299 41.819 42.059 0.100 0.000 2.857 7 L HN 1.283 nan 8.230 nan 0.000 1.053 8 E N -0.345 119.901 120.200 0.077 0.000 4.363 8 E HA -0.321 4.030 4.350 0.000 0.000 0.168 8 E C 0.550 177.165 176.600 0.024 0.000 1.142 8 E CA 1.361 57.813 56.400 0.087 0.000 2.522 8 E CB -1.635 28.074 29.700 0.015 0.000 1.706 8 E HN 0.627 nan 8.360 nan 0.000 0.510 9 N N 0.458 118.996 118.700 -0.269 0.000 2.540 9 N HA 0.512 5.252 4.740 0.000 0.000 0.275 9 N C -0.391 174.654 175.510 -0.775 0.000 1.053 9 N CA -0.467 52.176 53.050 -0.678 0.000 0.876 9 N CB 1.095 39.383 38.487 -0.331 0.000 1.284 9 N HN 0.345 nan 8.380 nan 0.000 0.518 10 R N 1.461 121.096 120.500 -1.442 0.000 2.700 10 R HA 0.405 4.745 4.340 0.000 0.000 0.377 10 R C -0.407 175.640 176.300 -0.422 0.000 1.130 10 R CA -0.315 55.402 56.100 -0.639 0.000 1.055 10 R CB 0.439 30.620 30.300 -0.199 0.000 1.387 10 R HN 0.465 nan 8.270 nan 0.000 0.580 11 A N 0.706 123.243 122.820 -0.473 0.000 2.293 11 A HA 0.694 5.014 4.320 0.000 0.000 0.302 11 A C 0.188 177.702 177.584 -0.118 0.000 1.119 11 A CA -0.433 51.503 52.037 -0.168 0.000 0.823 11 A CB 0.661 19.595 19.000 -0.110 0.000 1.097 11 A HN 0.330 nan 8.150 nan 0.000 0.491 12 A N 1.035 123.819 122.820 -0.059 0.000 2.567 12 A HA 0.228 4.549 4.320 0.000 0.000 0.240 12 A C 1.018 178.568 177.584 -0.056 0.000 1.053 12 A CA -0.055 51.952 52.037 -0.049 0.000 0.755 12 A CB 0.074 19.056 19.000 -0.031 0.000 0.978 12 A HN 0.813 nan 8.150 nan 0.000 0.507 13 Q N 1.487 121.255 119.800 -0.054 0.000 2.291 13 Q HA -0.007 4.333 4.340 0.000 0.000 0.206 13 Q C 1.231 177.207 176.000 -0.040 0.000 0.976 13 Q CA 1.680 57.452 55.803 -0.052 0.000 0.875 13 Q CB -0.096 28.613 28.738 -0.047 0.000 0.927 13 Q HN 1.046 nan 8.270 nan 0.000 0.450 14 G N -0.246 108.534 108.800 -0.033 0.000 3.262 14 G HA2 -0.005 3.955 3.960 0.000 0.000 0.148 14 G HA3 -0.005 3.955 3.960 0.000 0.000 0.148 14 G C -1.023 173.862 174.900 -0.023 0.000 1.197 14 G CA -0.545 44.539 45.100 -0.027 0.000 1.469 14 G HN 0.205 nan 8.290 nan 0.000 0.717 15 N N 1.595 120.282 118.700 -0.021 0.000 2.414 15 N HA 0.274 5.014 4.740 0.000 0.000 0.256 15 N C 1.755 177.255 175.510 -0.018 0.000 1.029 15 N CA -0.172 52.867 53.050 -0.018 0.000 0.948 15 N CB 0.954 39.431 38.487 -0.016 0.000 1.102 15 N HN 0.469 nan 8.380 nan 0.000 0.496 16 I N 1.206 121.765 120.570 -0.017 0.000 2.830 16 I HA -0.088 4.082 4.170 0.000 0.000 0.263 16 I C 1.575 177.684 176.117 -0.013 0.000 1.230 16 I CA 0.826 62.117 61.300 -0.016 0.000 1.480 16 I CB -0.434 37.557 38.000 -0.016 0.000 1.095 16 I HN 0.420 nan 8.210 nan 0.000 0.455 17 T N -0.638 113.908 114.554 -0.013 0.000 3.067 17 T HA 0.411 4.761 4.350 0.000 0.000 0.261 17 T C 0.924 175.618 174.700 -0.011 0.000 1.110 17 T CA 0.305 62.398 62.100 -0.011 0.000 1.113 17 T CB -0.241 68.620 68.868 -0.012 0.000 0.917 17 T HN 0.426 nan 8.240 nan 0.000 0.499 18 A N 2.237 125.050 122.820 -0.012 0.000 2.306 18 A HA 0.690 5.010 4.320 0.000 0.000 0.330 18 A C -2.706 174.872 177.584 -0.011 0.000 1.146 18 A CA -2.205 49.825 52.037 -0.011 0.000 0.827 18 A CB 0.331 19.324 19.000 -0.012 0.000 1.178 18 A HN 0.140 nan 8.150 nan 0.000 0.490 19 P HA 0.237 nan 4.420 nan 0.000 0.261 19 P C 0.972 178.265 177.300 -0.012 0.000 1.183 19 P CA 1.994 65.088 63.100 -0.010 0.000 0.761 19 P CB 0.504 32.199 31.700 -0.009 0.000 0.785 20 G N 2.903 111.696 108.800 -0.013 0.000 2.168 20 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 20 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 20 G C 1.108 175.996 174.900 -0.019 0.000 0.977 20 G CA 0.263 45.354 45.100 -0.015 0.000 0.659 20 G HN 0.750 nan 8.290 nan 0.000 0.533 21 G N -0.370 108.419 108.800 -0.018 0.000 2.683 21 G HA2 0.438 4.398 3.960 0.000 0.000 0.213 21 G HA3 0.438 4.398 3.960 0.000 0.000 0.213 21 G C 1.576 176.462 174.900 -0.023 0.000 1.142 21 G CA 1.675 46.762 45.100 -0.021 0.000 0.793 21 G HN 1.413 nan 8.290 nan 0.000 0.534 22 A N 0.315 123.123 122.820 -0.020 0.000 2.195 22 A HA 0.358 4.678 4.320 0.000 0.000 0.210 22 A C 1.405 178.976 177.584 -0.022 0.000 1.165 22 A CA -0.360 51.666 52.037 -0.019 0.000 0.806 22 A CB -0.011 18.981 19.000 -0.013 0.000 0.847 22 A HN 0.299 nan 8.150 nan 0.000 0.482 23 R N -0.001 120.485 120.500 -0.024 0.000 2.638 23 R HA 0.122 4.462 4.340 0.000 0.000 0.268 23 R C 0.644 176.919 176.300 -0.042 0.000 1.006 23 R CA 0.319 56.402 56.100 -0.028 0.000 1.088 23 R CB 0.309 30.593 30.300 -0.027 0.000 0.950 23 R HN 0.384 nan 8.270 nan 0.000 0.419 24 R N 1.742 122.215 120.500 -0.045 0.000 2.279 24 R HA 0.178 4.518 4.340 0.000 0.000 0.195 24 R C 0.119 176.369 176.300 -0.084 0.000 0.905 24 R CA 0.047 56.103 56.100 -0.074 0.000 1.044 24 R CB 0.333 30.598 30.300 -0.058 0.000 1.056 24 R HN 0.385 nan 8.270 nan 0.000 0.535 25 L N 1.006 122.196 121.223 -0.055 0.000 2.290 25 L HA 0.157 4.497 4.340 0.000 0.000 0.284 25 L C 1.156 177.997 176.870 -0.048 0.000 1.078 25 L CA -0.075 54.736 54.840 -0.048 0.000 0.815 25 L CB 1.732 43.774 42.059 -0.029 0.000 1.162 25 L HN -0.016 nan 8.230 nan 0.000 0.435 26 T N 1.555 116.077 114.554 -0.052 0.000 2.894 26 T HA 0.121 4.471 4.350 0.000 0.000 0.258 26 T C 0.730 175.411 174.700 -0.032 0.000 1.043 26 T CA 1.039 63.111 62.100 -0.046 0.000 1.141 26 T CB 0.313 69.149 68.868 -0.052 0.000 0.873 26 T HN 0.860 nan 8.240 nan 0.000 0.449 27 G N -0.103 108.681 108.800 -0.027 0.000 2.933 27 G HA2 0.457 4.417 3.960 0.000 0.000 0.203 27 G HA3 0.457 4.417 3.960 0.000 0.000 0.203 27 G C -1.819 173.072 174.900 -0.014 0.000 1.170 27 G CA -0.556 44.533 45.100 -0.018 0.000 0.880 27 G HN 0.170 nan 8.290 nan 0.000 0.573 28 D N -0.332 120.062 120.400 -0.009 0.000 2.249 28 D HA 0.415 5.055 4.640 0.000 0.000 0.246 28 D C 1.279 177.577 176.300 -0.003 0.000 1.114 28 D CA -0.118 53.879 54.000 -0.005 0.000 0.854 28 D CB 1.527 42.325 40.800 -0.004 0.000 1.132 28 D HN 0.309 nan 8.370 nan 0.000 0.461 29 Q N 1.498 121.298 119.800 0.000 0.000 2.269 29 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 29 Q C 1.639 177.643 176.000 0.007 0.000 0.946 29 Q CA 0.671 56.477 55.803 0.005 0.000 0.877 29 Q CB 0.194 28.938 28.738 0.008 0.000 0.963 29 Q HN 0.588 nan 8.270 nan 0.000 0.472 30 T N 1.480 116.037 114.554 0.005 0.000 2.602 30 T HA -0.341 4.009 4.350 0.000 0.000 0.264 30 T C 1.860 176.563 174.700 0.005 0.000 1.085 30 T CA 2.070 64.173 62.100 0.005 0.000 1.164 30 T CB -0.405 68.465 68.868 0.003 0.000 0.860 30 T HN 0.495 nan 8.240 nan 0.000 0.442 31 A N 1.007 123.830 122.820 0.004 0.000 1.872 31 A HA 0.287 4.607 4.320 0.000 0.000 0.214 31 A C 2.668 180.257 177.584 0.007 0.000 1.187 31 A CA 1.860 53.899 52.037 0.004 0.000 0.614 31 A CB -1.132 17.869 19.000 0.002 0.000 0.826 31 A HN 0.563 nan 8.150 nan 0.000 0.442 32 A N -0.355 122.470 122.820 0.010 0.000 1.902 32 A HA -0.062 4.258 4.320 0.000 0.000 0.217 32 A C 2.192 179.789 177.584 0.023 0.000 1.181 32 A CA 1.497 53.544 52.037 0.017 0.000 0.623 32 A CB -0.566 18.444 19.000 0.016 0.000 0.818 32 A HN 0.466 nan 8.150 nan 0.000 0.443 33 L N -1.568 119.667 121.223 0.019 0.000 2.056 33 L HA -0.134 4.207 4.340 0.000 0.000 0.207 33 L C 2.827 179.704 176.870 0.011 0.000 1.078 33 L CA 1.544 56.396 54.840 0.021 0.000 0.749 33 L CB -0.352 41.718 42.059 0.018 0.000 0.901 33 L HN 0.413 nan 8.230 nan 0.000 0.433 34 R N 0.220 120.724 120.500 0.006 0.000 2.120 34 R HA -0.140 4.200 4.340 0.000 0.000 0.234 34 R C 1.208 177.505 176.300 -0.004 0.000 1.123 34 R CA 1.379 57.478 56.100 -0.001 0.000 0.975 34 R CB 0.008 30.308 30.300 -0.001 0.000 0.866 34 R HN 0.299 nan 8.270 nan 0.000 0.446 35 N N -0.841 117.861 118.700 0.002 0.000 2.362 35 N HA 0.057 4.797 4.740 0.000 0.000 0.204 35 N C -0.090 175.423 175.510 0.005 0.000 1.166 35 N CA 0.234 53.285 53.050 0.002 0.000 0.831 35 N CB 0.912 39.404 38.487 0.008 0.000 1.008 35 N HN 0.006 nan 8.380 nan 0.000 0.472 36 S N -0.737 114.964 115.700 0.001 0.000 2.549 36 S HA 0.291 4.761 4.470 0.000 0.000 0.225 36 S C 0.310 174.882 174.600 -0.046 0.000 1.039 36 S CA -0.347 57.850 58.200 -0.004 0.000 0.942 36 S CB 0.747 63.968 63.200 0.035 0.000 0.881 36 S HN 0.177 nan 8.310 nan 0.000 0.503 37 L N 2.501 123.701 121.223 -0.038 0.000 2.407 37 L HA 0.412 4.752 4.340 0.000 0.000 0.282 37 L C 0.081 176.905 176.870 -0.077 0.000 1.110 37 L CA -0.047 54.760 54.840 -0.055 0.000 0.863 37 L CB 0.712 42.748 42.059 -0.038 0.000 1.207 37 L HN 0.058 nan 8.230 nan 0.000 0.454 38 S N 1.252 116.886 115.700 -0.110 0.000 2.538 38 S HA 0.396 4.866 4.470 0.000 0.000 0.288 38 S C -0.098 174.371 174.600 -0.218 0.000 1.108 38 S CA -0.789 57.331 58.200 -0.133 0.000 0.971 38 S CB 1.375 64.502 63.200 -0.121 0.000 1.041 38 S HN 0.703 nan 8.310 nan 0.000 0.483 39 D N 2.265 122.517 120.400 -0.247 0.000 2.479 39 D HA 0.112 4.753 4.640 0.000 0.000 0.218 39 D C 0.150 176.235 176.300 -0.358 0.000 1.177 39 D CA -0.306 53.422 54.000 -0.452 0.000 0.830 39 D CB -0.173 40.446 40.800 -0.303 0.000 1.014 39 D HN 0.609 nan 8.370 nan 0.000 0.503 40 K N 1.287 121.586 120.400 -0.168 0.000 2.355 40 K HA 0.305 4.625 4.320 0.000 0.000 0.270 40 K C -2.277 174.365 176.600 0.069 0.000 1.003 40 K CA -1.394 54.869 56.287 -0.040 0.000 0.957 40 K CB -0.044 32.438 32.500 -0.030 0.000 0.939 40 K HN -0.116 nan 8.250 nan 0.000 0.482 41 P HA -0.030 nan 4.420 nan 0.000 0.268 41 P C -0.734 176.621 177.300 0.090 0.000 1.204 41 P CA -0.125 63.077 63.100 0.169 0.000 0.768 41 P CB 0.991 32.739 31.700 0.079 0.000 0.842 42 A N 3.683 126.542 122.820 0.066 0.000 2.371 42 A HA 0.129 4.449 4.320 0.000 0.000 0.257 42 A C 1.379 178.947 177.584 -0.027 0.000 1.089 42 A CA -0.298 51.742 52.037 0.004 0.000 0.794 42 A CB 0.097 19.078 19.000 -0.031 0.000 1.029 42 A HN 0.661 nan 8.150 nan 0.000 0.488 43 K N 0.775 121.157 120.400 -0.030 0.000 2.242 43 K HA 0.033 4.353 4.320 0.000 0.000 0.200 43 K C -0.128 176.419 176.600 -0.088 0.000 1.050 43 K CA 0.567 56.839 56.287 -0.025 0.000 0.981 43 K CB 0.022 32.531 32.500 0.015 0.000 0.795 43 K HN 0.827 nan 8.250 nan 0.000 0.477 44 N N -0.029 118.567 118.700 -0.173 0.000 2.509 44 N HA 0.422 5.162 4.740 0.000 0.000 0.280 44 N C -1.061 174.255 175.510 -0.323 0.000 1.306 44 N CA -0.535 52.243 53.050 -0.454 0.000 0.782 44 N CB 2.029 39.944 38.487 -0.953 0.000 1.493 44 N HN -0.060 nan 8.380 nan 0.000 0.498 45 I N 1.165 121.497 120.570 -0.396 0.000 2.692 45 I HA 0.416 4.586 4.170 0.000 0.000 0.293 45 I C -1.132 174.822 176.117 -0.272 0.000 1.200 45 I CA -0.501 60.682 61.300 -0.194 0.000 1.036 45 I CB 2.447 40.450 38.000 0.005 0.000 1.258 45 I HN 0.292 nan 8.210 nan 0.000 0.421 46 I N 6.375 126.838 120.570 -0.177 0.000 2.447 46 I HA 0.372 4.542 4.170 0.000 0.000 0.287 46 I C -1.168 174.850 176.117 -0.165 0.000 1.023 46 I CA -0.705 60.486 61.300 -0.182 0.000 1.083 46 I CB 2.345 40.308 38.000 -0.063 0.000 1.245 46 I HN 0.262 nan 8.210 nan 0.000 0.434 47 L N 7.616 128.699 121.223 -0.234 0.000 2.298 47 L HA 0.515 4.855 4.340 0.000 0.000 0.284 47 L C -1.185 175.575 176.870 -0.184 0.000 1.013 47 L CA -0.318 54.407 54.840 -0.191 0.000 0.824 47 L CB 1.054 43.009 42.059 -0.173 0.000 1.221 47 L HN 0.409 nan 8.230 nan 0.000 0.418 48 L N 6.324 127.443 121.223 -0.172 0.000 2.282 48 L HA 0.506 4.846 4.340 0.000 0.000 0.288 48 L C -0.378 176.370 176.870 -0.203 0.000 1.033 48 L CA -0.313 54.431 54.840 -0.159 0.000 0.807 48 L CB 1.601 43.575 42.059 -0.141 0.000 1.209 48 L HN 0.499 nan 8.230 nan 0.000 0.423 49 I N 2.370 122.831 120.570 -0.182 0.000 2.465 49 I HA 0.430 4.600 4.170 0.000 0.000 0.291 49 I C 0.570 176.595 176.117 -0.153 0.000 1.014 49 I CA -0.430 60.742 61.300 -0.214 0.000 1.093 49 I CB 1.999 39.875 38.000 -0.207 0.000 1.267 49 I HN 0.563 nan 8.210 nan 0.000 0.431 50 G N 4.334 113.028 108.800 -0.178 0.000 2.415 50 G HA2 0.187 4.148 3.960 0.000 0.000 0.317 50 G HA3 0.187 4.148 3.960 0.000 0.000 0.317 50 G C -0.428 174.382 174.900 -0.151 0.000 1.152 50 G CA -0.338 44.666 45.100 -0.160 0.000 0.956 50 G HN 0.596 nan 8.290 nan 0.000 0.458 51 D N 2.119 122.460 120.400 -0.097 0.000 2.342 51 D HA 0.324 4.964 4.640 0.000 0.000 0.260 51 D C 1.378 177.577 176.300 -0.168 0.000 1.278 51 D CA 1.436 55.379 54.000 -0.095 0.000 0.910 51 D CB 0.661 41.486 40.800 0.043 0.000 1.079 51 D HN 0.822 nan 8.370 nan 0.000 0.496 52 G N 4.205 112.773 108.800 -0.385 0.000 2.132 52 G HA2 -0.285 3.675 3.960 0.000 0.000 0.234 52 G HA3 -0.285 3.675 3.960 0.000 0.000 0.234 52 G C 0.577 175.389 174.900 -0.147 0.000 0.989 52 G CA 0.241 45.158 45.100 -0.305 0.000 0.676 52 G HN 0.568 nan 8.290 nan 0.000 0.522 53 M N 2.182 121.673 119.600 -0.181 0.000 3.213 53 M HA 0.490 4.970 4.480 0.000 0.000 0.275 53 M C 1.125 177.357 176.300 -0.113 0.000 1.424 53 M CA 0.453 55.671 55.300 -0.138 0.000 1.561 53 M CB -0.562 31.938 32.600 -0.166 0.000 1.109 53 M HN 0.280 nan 8.290 nan 0.000 0.552 54 G N 1.491 110.255 108.800 -0.060 0.000 2.516 54 G HA2 0.071 4.031 3.960 0.000 0.000 0.276 54 G HA3 0.071 4.031 3.960 0.000 0.000 0.276 54 G C 0.261 175.152 174.900 -0.014 0.000 1.390 54 G CA -0.358 44.731 45.100 -0.018 0.000 1.050 54 G HN 0.633 nan 8.290 nan 0.000 0.519 55 D N -0.810 119.598 120.400 0.013 0.000 2.149 55 D HA -0.112 4.528 4.640 0.000 0.000 0.201 55 D C 2.469 178.783 176.300 0.024 0.000 0.972 55 D CA 1.387 55.397 54.000 0.017 0.000 0.835 55 D CB -0.014 40.805 40.800 0.030 0.000 0.966 55 D HN 0.289 nan 8.370 nan 0.000 0.476 56 S N 0.053 115.768 115.700 0.024 0.000 2.547 56 S HA -0.120 4.350 4.470 0.000 0.000 0.235 56 S C 1.488 176.092 174.600 0.007 0.000 0.980 56 S CA 0.873 59.083 58.200 0.017 0.000 0.941 56 S CB 0.155 63.363 63.200 0.013 0.000 0.763 56 S HN 0.036 nan 8.310 nan 0.000 0.532 57 E N 0.603 120.804 120.200 0.001 0.000 2.201 57 E HA 0.315 4.665 4.350 0.000 0.000 0.193 57 E C 1.773 178.379 176.600 0.010 0.000 0.957 57 E CA 0.434 56.826 56.400 -0.013 0.000 0.858 57 E CB -0.122 29.552 29.700 -0.045 0.000 0.816 57 E HN 0.506 nan 8.360 nan 0.000 0.475 58 I N 0.695 121.273 120.570 0.013 0.000 2.286 58 I HA -0.257 3.913 4.170 0.000 0.000 0.248 58 I C 1.898 178.132 176.117 0.196 0.000 1.115 58 I CA 1.173 62.513 61.300 0.066 0.000 1.392 58 I CB -0.331 37.688 38.000 0.032 0.000 1.065 58 I HN 0.128 nan 8.210 nan 0.000 0.418 59 T N 0.914 115.538 114.554 0.118 0.000 2.614 59 T HA -0.157 4.193 4.350 0.000 0.000 0.263 59 T C 2.106 176.872 174.700 0.111 0.000 1.055 59 T CA 1.582 63.746 62.100 0.106 0.000 1.162 59 T CB -0.441 68.465 68.868 0.063 0.000 0.863 59 T HN 0.461 nan 8.240 nan 0.000 0.414 60 A N 1.261 124.132 122.820 0.085 0.000 2.032 60 A HA 0.029 4.349 4.320 0.000 0.000 0.221 60 A C 2.454 180.129 177.584 0.152 0.000 1.165 60 A CA 1.995 54.088 52.037 0.093 0.000 0.645 60 A CB -0.887 18.140 19.000 0.045 0.000 0.807 60 A HN 0.544 nan 8.150 nan 0.000 0.453 61 A N -1.171 121.765 122.820 0.192 0.000 2.072 61 A HA 0.083 4.403 4.320 0.000 0.000 0.216 61 A C 2.149 179.934 177.584 0.336 0.000 1.156 61 A CA 1.092 53.306 52.037 0.296 0.000 0.701 61 A CB -0.303 18.870 19.000 0.289 0.000 0.816 61 A HN 0.542 nan 8.150 nan 0.000 0.458 62 R N -0.103 120.499 120.500 0.171 0.000 2.057 62 R HA -0.090 4.250 4.340 0.000 0.000 0.224 62 R C 1.653 177.890 176.300 -0.106 0.000 1.136 62 R CA 1.307 57.226 56.100 -0.301 0.000 0.968 62 R CB -0.297 29.880 30.300 -0.205 0.000 0.863 62 R HN 0.428 nan 8.270 nan 0.000 0.433 63 N N 0.249 118.960 118.700 0.018 0.000 2.060 63 N HA -0.248 4.492 4.740 0.000 0.000 0.195 63 N C 1.465 177.012 175.510 0.062 0.000 1.028 63 N CA 1.632 54.702 53.050 0.034 0.000 0.861 63 N CB -0.634 37.893 38.487 0.066 0.000 1.029 63 N HN 0.305 nan 8.380 nan 0.000 0.428 64 Y N 0.603 120.921 120.300 0.029 0.000 2.153 64 Y HA 0.098 4.648 4.550 0.000 0.000 0.289 64 Y C 2.209 178.152 175.900 0.073 0.000 1.127 64 Y CA 1.631 59.772 58.100 0.067 0.000 1.131 64 Y CB -0.509 38.031 38.460 0.134 0.000 0.995 64 Y HN 0.067 nan 8.280 nan 0.000 0.505 65 A N -0.557 122.483 122.820 0.368 0.000 1.975 65 A HA 0.018 4.338 4.320 0.000 0.000 0.215 65 A C 1.672 179.267 177.584 0.019 0.000 1.170 65 A CA 1.487 53.690 52.037 0.278 0.000 0.656 65 A CB -0.139 19.094 19.000 0.388 0.000 0.821 65 A HN 0.481 nan 8.150 nan 0.000 0.449 66 E N -1.127 119.004 120.200 -0.115 0.000 2.601 66 E HA 0.318 4.668 4.350 0.000 0.000 0.219 66 E C 0.617 177.150 176.600 -0.111 0.000 0.964 66 E CA 0.526 56.834 56.400 -0.153 0.000 1.050 66 E CB 0.430 29.948 29.700 -0.304 0.000 1.068 66 E HN 0.686 nan 8.360 nan 0.000 0.496 67 G N 1.419 110.163 108.800 -0.093 0.000 2.728 67 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 67 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 67 G C 0.846 175.713 174.900 -0.055 0.000 1.337 67 G CA -0.169 44.889 45.100 -0.069 0.000 0.861 67 G HN 0.217 nan 8.290 nan 0.000 0.597 68 A N 0.491 123.291 122.820 -0.032 0.000 2.148 68 A HA 0.219 4.539 4.320 0.000 0.000 0.222 68 A C 2.465 180.040 177.584 -0.014 0.000 1.161 68 A CA 2.554 54.581 52.037 -0.016 0.000 0.662 68 A CB -0.285 18.711 19.000 -0.007 0.000 0.799 68 A HN 2.393 nan 8.150 nan 0.000 0.466 69 G N -1.573 107.215 108.800 -0.020 0.000 3.324 69 G HA2 0.437 4.397 3.960 0.000 0.000 0.251 69 G HA3 0.437 4.397 3.960 0.000 0.000 0.251 69 G C 0.703 175.601 174.900 -0.004 0.000 1.072 69 G CA 0.627 45.720 45.100 -0.012 0.000 0.787 69 G HN 0.704 nan 8.290 nan 0.000 0.537 70 G N 0.028 108.818 108.800 -0.015 0.000 2.489 70 G HA2 0.482 4.442 3.960 0.000 0.000 0.271 70 G HA3 0.482 4.442 3.960 0.000 0.000 0.271 70 G C -0.772 174.188 174.900 0.100 0.000 1.427 70 G CA -0.539 44.562 45.100 0.002 0.000 1.057 70 G HN 0.719 nan 8.290 nan 0.000 0.532 71 F N -1.708 118.145 119.950 -0.162 0.000 2.688 71 F HA 0.469 4.996 4.527 0.000 0.000 0.332 71 F C -1.784 173.964 175.800 -0.087 0.000 1.131 71 F CA -1.450 56.489 58.000 -0.102 0.000 1.113 71 F CB 0.537 39.517 39.000 -0.034 0.000 1.359 71 F HN 0.315 nan 8.300 nan 0.000 0.551 72 F N 6.111 125.802 119.950 -0.432 0.000 2.541 72 F HA 0.252 4.779 4.527 0.000 0.000 0.378 72 F C 1.710 176.961 175.800 -0.915 0.000 1.068 72 F CA 0.099 57.816 58.000 -0.472 0.000 1.199 72 F CB 0.853 39.687 39.000 -0.277 0.000 1.091 72 F HN 0.613 nan 8.300 nan 0.000 0.555 73 K N 2.344 122.465 120.400 -0.466 0.000 2.211 73 K HA -0.135 4.185 4.320 0.000 0.000 0.204 73 K C 1.704 178.127 176.600 -0.294 0.000 1.047 73 K CA 1.297 57.314 56.287 -0.451 0.000 0.935 73 K CB -0.149 32.273 32.500 -0.131 0.000 0.728 73 K HN 0.899 nan 8.250 nan 0.000 0.452 74 G N 0.158 108.836 108.800 -0.204 0.000 2.797 74 G HA2 -0.007 3.953 3.960 0.000 0.000 0.211 74 G HA3 -0.007 3.953 3.960 0.000 0.000 0.211 74 G C 1.489 176.296 174.900 -0.155 0.000 1.236 74 G CA -0.197 44.812 45.100 -0.152 0.000 0.833 74 G HN 0.098 nan 8.290 nan 0.000 0.624 75 I N 1.614 122.069 120.570 -0.190 0.000 2.236 75 I HA -0.187 3.983 4.170 0.000 0.000 0.249 75 I C 1.518 177.579 176.117 -0.093 0.000 1.102 75 I CA 1.460 62.641 61.300 -0.199 0.000 1.365 75 I CB 0.015 37.771 38.000 -0.408 0.000 1.051 75 I HN 0.134 nan 8.210 nan 0.000 0.420 76 D N 0.295 120.656 120.400 -0.064 0.000 2.349 76 D HA 0.145 4.785 4.640 0.000 0.000 0.214 76 D C 1.590 177.956 176.300 0.110 0.000 1.063 76 D CA 0.430 54.451 54.000 0.034 0.000 0.847 76 D CB 0.461 41.330 40.800 0.114 0.000 0.933 76 D HN 0.267 nan 8.370 nan 0.000 0.513 77 A N 0.501 123.327 122.820 0.009 0.000 2.327 77 A HA 0.192 4.513 4.320 0.000 0.000 0.228 77 A C 0.589 178.217 177.584 0.073 0.000 1.275 77 A CA -0.124 51.996 52.037 0.140 0.000 0.875 77 A CB -0.402 18.633 19.000 0.057 0.000 0.925 77 A HN 0.072 nan 8.150 nan 0.000 0.493 78 L N 1.261 122.522 121.223 0.064 0.000 2.259 78 L HA 0.270 4.610 4.340 0.000 0.000 0.288 78 L C -1.072 175.858 176.870 0.100 0.000 1.051 78 L CA -1.672 53.215 54.840 0.079 0.000 0.824 78 L CB 1.165 43.255 42.059 0.052 0.000 1.206 78 L HN 0.128 nan 8.230 nan 0.000 0.429 79 P HA -0.192 nan 4.420 nan 0.000 0.214 79 P C 0.304 177.652 177.300 0.079 0.000 1.169 79 P CA 1.277 64.445 63.100 0.113 0.000 0.908 79 P CB 0.170 31.963 31.700 0.154 0.000 0.791 80 L N 0.904 122.172 121.223 0.074 0.000 2.290 80 L HA 0.269 4.609 4.340 0.000 0.000 0.284 80 L C 1.002 177.890 176.870 0.031 0.000 1.078 80 L CA 0.492 55.358 54.840 0.044 0.000 0.815 80 L CB 0.004 42.081 42.059 0.031 0.000 1.162 80 L HN 0.186 nan 8.230 nan 0.000 0.435 81 T N -0.248 114.320 114.554 0.024 0.000 2.883 81 T HA 0.955 5.305 4.350 0.000 0.000 0.296 81 T C -0.124 174.583 174.700 0.012 0.000 1.117 81 T CA -0.498 61.608 62.100 0.010 0.000 1.006 81 T CB 2.811 71.688 68.868 0.014 0.000 1.191 81 T HN 0.833 nan 8.240 nan 0.000 0.508 82 G N 0.187 108.987 108.800 0.001 0.000 2.488 82 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 82 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 82 G C -2.260 172.647 174.900 0.013 0.000 1.339 82 G CA -0.923 44.189 45.100 0.020 0.000 0.803 82 G HN 0.777 nan 8.290 nan 0.000 0.482 83 Q N -0.571 119.262 119.800 0.057 0.000 2.306 83 Q HA 0.724 5.064 4.340 0.000 0.000 0.265 83 Q C -1.057 175.063 176.000 0.201 0.000 1.022 83 Q CA -0.798 55.059 55.803 0.091 0.000 0.853 83 Q CB 2.340 31.140 28.738 0.103 0.000 1.327 83 Q HN 0.759 nan 8.270 nan 0.000 0.449 84 Y N -1.995 118.368 120.300 0.104 0.000 2.524 84 Y HA 0.768 5.318 4.550 0.000 0.000 0.347 84 Y C -0.804 175.187 175.900 0.152 0.000 1.005 84 Y CA -1.864 56.309 58.100 0.121 0.000 1.025 84 Y CB 0.362 38.894 38.460 0.119 0.000 1.275 84 Y HN 0.617 nan 8.280 nan 0.000 0.460 85 T N 0.291 114.942 114.554 0.163 0.000 2.918 85 T HA 0.524 4.874 4.350 0.000 0.000 0.283 85 T C -0.599 173.957 174.700 -0.241 0.000 1.001 85 T CA -0.135 61.943 62.100 -0.038 0.000 1.041 85 T CB 0.866 69.794 68.868 0.100 0.000 1.028 85 T HN 0.975 nan 8.240 nan 0.000 0.511 86 H N -1.815 117.237 119.070 -0.030 0.000 3.233 86 H HA 0.305 4.862 4.556 0.000 0.000 0.232 86 H C -0.804 174.482 175.328 -0.070 0.000 1.322 86 H CA -1.218 54.743 56.048 -0.145 0.000 1.043 86 H CB -1.514 28.239 29.762 -0.015 0.000 2.572 86 H HN 0.703 nan 8.280 nan 0.000 0.597 87 Y N 0.373 120.649 120.300 -0.040 0.000 2.411 87 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 87 Y C 0.532 176.428 175.900 -0.006 0.000 1.186 87 Y CA -0.813 57.291 58.100 0.008 0.000 1.381 87 Y CB 0.496 38.957 38.460 0.002 0.000 1.273 87 Y HN 0.370 nan 8.280 nan 0.000 0.546 88 A N 4.301 127.173 122.820 0.086 0.000 2.529 88 A HA 0.788 5.108 4.320 0.000 0.000 0.269 88 A C -0.782 176.834 177.584 0.053 0.000 1.509 88 A CA -0.915 51.126 52.037 0.007 0.000 0.857 88 A CB 0.321 19.323 19.000 0.004 0.000 1.531 88 A HN 0.843 nan 8.150 nan 0.000 0.541 89 L N 0.030 121.267 121.223 0.024 0.000 2.409 89 L HA 0.337 4.677 4.340 0.000 0.000 0.262 89 L C -0.256 176.637 176.870 0.038 0.000 0.992 89 L CA -0.790 54.066 54.840 0.027 0.000 0.817 89 L CB 1.888 43.962 42.059 0.025 0.000 1.350 89 L HN 0.772 nan 8.230 nan 0.000 0.411 90 N N 2.381 121.080 118.700 -0.002 0.000 2.470 90 N HA 0.023 4.763 4.740 0.000 0.000 0.268 90 N C 0.601 176.111 175.510 -0.000 0.000 1.136 90 N CA 0.139 53.188 53.050 -0.001 0.000 0.961 90 N CB 1.511 39.978 38.487 -0.034 0.000 1.067 90 N HN 0.663 nan 8.380 nan 0.000 0.468 91 K N 3.934 124.326 120.400 -0.013 0.000 2.063 91 K HA -0.154 4.166 4.320 0.000 0.000 0.208 91 K C 1.286 177.816 176.600 -0.117 0.000 1.048 91 K CA 1.305 57.507 56.287 -0.141 0.000 0.928 91 K CB 0.235 32.493 32.500 -0.402 0.000 0.713 91 K HN 0.529 nan 8.250 nan 0.000 0.442 92 K N -0.336 120.015 120.400 -0.082 0.000 1.965 92 K HA -0.097 4.223 4.320 0.000 0.000 0.214 92 K C 2.302 178.885 176.600 -0.029 0.000 1.042 92 K CA 2.006 58.260 56.287 -0.055 0.000 0.950 92 K CB -0.647 31.826 32.500 -0.044 0.000 0.733 92 K HN 0.349 nan 8.250 nan 0.000 0.441 93 T N -1.810 112.729 114.554 -0.025 0.000 2.962 93 T HA 0.011 4.361 4.350 0.000 0.000 0.270 93 T C 1.472 176.165 174.700 -0.012 0.000 1.088 93 T CA 1.023 63.113 62.100 -0.016 0.000 1.127 93 T CB -0.361 68.495 68.868 -0.020 0.000 0.883 93 T HN 0.522 nan 8.240 nan 0.000 0.493 94 G N 1.312 110.101 108.800 -0.018 0.000 2.160 94 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 94 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 94 G C 0.052 174.939 174.900 -0.020 0.000 1.008 94 G CA 0.129 45.220 45.100 -0.015 0.000 0.724 94 G HN 0.585 nan 8.290 nan 0.000 0.514 95 K N 0.178 120.555 120.400 -0.039 0.000 2.090 95 K HA 0.511 4.831 4.320 0.000 0.000 0.250 95 K C -2.313 174.218 176.600 -0.115 0.000 1.004 95 K CA -2.165 54.078 56.287 -0.073 0.000 0.919 95 K CB 0.631 33.082 32.500 -0.082 0.000 1.045 95 K HN 0.046 nan 8.250 nan 0.000 0.471 96 P HA 0.087 nan 4.420 nan 0.000 0.275 96 P C -0.866 176.138 177.300 -0.493 0.000 1.228 96 P CA -0.090 62.835 63.100 -0.292 0.000 0.786 96 P CB 0.517 31.892 31.700 -0.541 0.000 0.927 97 D N 1.590 121.830 120.400 -0.267 0.000 2.441 97 D HA 0.138 4.778 4.640 0.000 0.000 0.231 97 D C 0.369 176.599 176.300 -0.117 0.000 1.073 97 D CA -0.467 53.402 54.000 -0.218 0.000 0.850 97 D CB 0.416 41.186 40.800 -0.050 0.000 1.062 97 D HN 0.243 nan 8.370 nan 0.000 0.524 98 Y N 1.584 121.930 120.300 0.077 0.000 2.315 98 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 98 Y C 1.172 177.146 175.900 0.122 0.000 1.154 98 Y CA 0.593 58.744 58.100 0.085 0.000 1.229 98 Y CB -0.025 38.453 38.460 0.031 0.000 0.980 98 Y HN 0.165 nan 8.280 nan 0.000 0.540 99 V N 0.774 120.826 119.914 0.230 0.000 2.326 99 V HA 0.194 4.314 4.120 0.000 0.000 0.281 99 V C 0.408 176.574 176.094 0.120 0.000 1.015 99 V CA -0.940 61.473 62.300 0.188 0.000 0.823 99 V CB 0.982 32.887 31.823 0.135 0.000 1.009 99 V HN 0.139 nan 8.190 nan 0.000 0.436 100 T N 3.259 117.913 114.554 0.168 0.000 2.698 100 T HA 0.254 4.604 4.350 0.000 0.000 0.295 100 T C -0.139 174.566 174.700 0.007 0.000 1.007 100 T CA -0.152 62.005 62.100 0.097 0.000 0.980 100 T CB 0.913 69.879 68.868 0.164 0.000 1.036 100 T HN 0.921 nan 8.240 nan 0.000 0.526 101 D N -0.558 119.839 120.400 -0.006 0.000 2.727 101 D HA 0.361 5.001 4.640 0.000 0.000 0.264 101 D C 1.000 177.368 176.300 0.114 0.000 1.101 101 D CA -0.584 53.404 54.000 -0.020 0.000 1.122 101 D CB 0.710 41.465 40.800 -0.076 0.000 1.390 101 D HN 0.417 nan 8.370 nan 0.000 0.606 102 S N -0.663 115.152 115.700 0.191 0.000 2.402 102 S HA -0.012 4.458 4.470 0.000 0.000 0.229 102 S C 1.768 176.362 174.600 -0.010 0.000 1.021 102 S CA 1.228 59.550 58.200 0.203 0.000 0.974 102 S CB -0.368 62.967 63.200 0.225 0.000 0.800 102 S HN 0.636 nan 8.310 nan 0.000 0.484 103 A N 1.707 124.474 122.820 -0.088 0.000 1.861 103 A HA 0.425 4.745 4.320 0.000 0.000 0.212 103 A C 2.389 179.830 177.584 -0.239 0.000 1.199 103 A CA 1.154 53.075 52.037 -0.193 0.000 0.613 103 A CB -1.277 17.611 19.000 -0.187 0.000 0.846 103 A HN 0.469 nan 8.150 nan 0.000 0.446 104 A N 0.672 123.371 122.820 -0.202 0.000 1.917 104 A HA -0.182 4.138 4.320 0.000 0.000 0.219 104 A C 2.520 179.979 177.584 -0.209 0.000 1.182 104 A CA 2.808 54.714 52.037 -0.218 0.000 0.633 104 A CB -1.066 17.841 19.000 -0.156 0.000 0.819 104 A HN 0.934 nan 8.150 nan 0.000 0.448 105 S N 0.135 115.752 115.700 -0.138 0.000 2.345 105 S HA 0.072 4.542 4.470 0.000 0.000 0.220 105 S C 2.169 176.489 174.600 -0.466 0.000 1.031 105 S CA 1.271 59.414 58.200 -0.094 0.000 0.996 105 S CB -0.893 62.401 63.200 0.156 0.000 0.882 105 S HN 0.981 nan 8.310 nan 0.000 0.445 106 A N 1.668 124.044 122.820 -0.740 0.000 1.972 106 A HA -0.026 4.294 4.320 0.000 0.000 0.219 106 A C 2.357 179.240 177.584 -1.167 0.000 1.169 106 A CA 2.005 53.105 52.037 -1.562 0.000 0.635 106 A CB -1.548 16.976 19.000 -0.793 0.000 0.810 106 A HN 0.570 nan 8.150 nan 0.000 0.446 107 T N 0.094 114.264 114.554 -0.640 0.000 2.777 107 T HA 0.039 4.389 4.350 0.000 0.000 0.266 107 T C 2.243 176.696 174.700 -0.412 0.000 1.040 107 T CA 1.350 63.176 62.100 -0.456 0.000 1.141 107 T CB -0.389 68.278 68.868 -0.335 0.000 0.868 107 T HN 0.594 nan 8.240 nan 0.000 0.444 108 A N 1.344 123.948 122.820 -0.360 0.000 1.940 108 A HA -0.114 4.206 4.320 0.000 0.000 0.219 108 A C 2.127 179.665 177.584 -0.077 0.000 1.176 108 A CA 1.856 53.763 52.037 -0.218 0.000 0.631 108 A CB -0.958 17.945 19.000 -0.161 0.000 0.814 108 A HN 0.875 nan 8.150 nan 0.000 0.446 109 W N 0.508 121.814 121.300 0.011 0.000 2.640 109 W HA 0.095 4.755 4.660 0.000 0.000 0.268 109 W C 1.756 178.393 176.519 0.196 0.000 1.263 109 W CA 1.062 58.476 57.345 0.115 0.000 1.344 109 W CB -0.892 28.649 29.460 0.136 0.000 1.093 109 W HN 0.261 nan 8.180 nan 0.000 0.603 110 S N -1.065 114.590 115.700 -0.076 0.000 2.478 110 S HA 0.042 4.512 4.470 0.000 0.000 0.222 110 S C 1.437 176.095 174.600 0.098 0.000 1.008 110 S CA 1.208 59.467 58.200 0.097 0.000 0.928 110 S CB -0.458 62.676 63.200 -0.110 0.000 0.781 110 S HN 0.239 nan 8.310 nan 0.000 0.518 111 T N 0.153 114.565 114.554 -0.236 0.000 3.026 111 T HA 0.483 4.833 4.350 0.000 0.000 0.245 111 T C 1.417 175.333 174.700 -1.307 0.000 1.004 111 T CA 0.661 62.394 62.100 -0.612 0.000 1.069 111 T CB 0.131 68.777 68.868 -0.370 0.000 1.005 111 T HN 0.691 nan 8.240 nan 0.000 0.472 112 G N 1.194 109.522 108.800 -0.786 0.000 2.175 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 112 G C 0.080 174.852 174.900 -0.212 0.000 0.982 112 G CA 0.184 44.972 45.100 -0.520 0.000 0.641 112 G HN 0.698 nan 8.290 nan 0.000 0.527 113 V N 0.601 120.316 119.914 -0.331 0.000 2.823 113 V HA 0.751 4.871 4.120 0.000 0.000 0.312 113 V C 0.021 175.968 176.094 -0.244 0.000 1.072 113 V CA -1.189 60.939 62.300 -0.287 0.000 0.937 113 V CB 1.717 33.252 31.823 -0.481 0.000 1.013 113 V HN 0.178 nan 8.190 nan 0.000 0.430 114 K N 2.497 122.783 120.400 -0.191 0.000 2.138 114 K HA 0.518 4.838 4.320 0.000 0.000 0.251 114 K C -0.140 176.367 176.600 -0.156 0.000 1.015 114 K CA -0.004 56.176 56.287 -0.179 0.000 0.917 114 K CB 1.395 33.806 32.500 -0.148 0.000 1.021 114 K HN 0.902 nan 8.250 nan 0.000 0.485 115 T N -0.198 114.274 114.554 -0.137 0.000 2.769 115 T HA 0.376 4.726 4.350 0.000 0.000 0.306 115 T C -1.303 173.355 174.700 -0.070 0.000 1.400 115 T CA -0.823 61.218 62.100 -0.098 0.000 1.007 115 T CB 0.309 69.060 68.868 -0.195 0.000 1.392 115 T HN 0.407 nan 8.240 nan 0.000 0.500 116 Y N 1.380 121.632 120.300 -0.080 0.000 2.281 116 Y HA 0.634 5.184 4.550 0.000 0.000 0.337 116 Y C 0.457 176.323 175.900 -0.058 0.000 1.304 116 Y CA -1.165 56.898 58.100 -0.062 0.000 1.465 116 Y CB -0.021 38.408 38.460 -0.051 0.000 1.350 116 Y HN 0.413 nan 8.280 nan 0.000 0.575 117 N N 0.712 119.393 118.700 -0.031 0.000 2.470 117 N HA 0.357 5.097 4.740 0.000 0.000 0.268 117 N C 0.883 176.315 175.510 -0.130 0.000 1.136 117 N CA 0.876 53.862 53.050 -0.107 0.000 0.961 117 N CB 0.989 39.457 38.487 -0.033 0.000 1.067 117 N HN 1.081 nan 8.380 nan 0.000 0.468 118 G N 0.083 108.759 108.800 -0.206 0.000 2.231 118 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 118 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 118 G C 0.067 174.816 174.900 -0.251 0.000 0.996 118 G CA -0.003 45.009 45.100 -0.147 0.000 0.645 118 G HN 0.853 nan 8.290 nan 0.000 0.498 119 A N 0.681 123.179 122.820 -0.538 0.000 2.328 119 A HA 0.791 5.111 4.320 0.000 0.000 0.284 119 A C 0.020 177.406 177.584 -0.330 0.000 1.160 119 A CA -0.119 51.590 52.037 -0.546 0.000 0.818 119 A CB 0.525 18.888 19.000 -1.062 0.000 1.087 119 A HN 0.753 nan 8.150 nan 0.000 0.504 120 L N 2.418 123.514 121.223 -0.212 0.000 2.319 120 L HA 0.536 4.876 4.340 0.000 0.000 0.281 120 L C 1.226 178.003 176.870 -0.155 0.000 1.005 120 L CA 0.031 54.751 54.840 -0.200 0.000 0.828 120 L CB 1.574 43.529 42.059 -0.173 0.000 1.227 120 L HN 1.172 nan 8.230 nan 0.000 0.415 121 G N 3.015 111.710 108.800 -0.174 0.000 2.180 121 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 121 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 121 G C -0.007 174.994 174.900 0.170 0.000 0.989 121 G CA 0.514 45.589 45.100 -0.042 0.000 0.692 121 G HN 0.676 nan 8.290 nan 0.000 0.526 122 V N -2.029 117.923 119.914 0.063 0.000 2.709 122 V HA 0.766 4.886 4.120 0.000 0.000 0.308 122 V C 0.225 176.380 176.094 0.102 0.000 1.062 122 V CA -0.664 61.717 62.300 0.134 0.000 0.901 122 V CB 1.934 33.834 31.823 0.128 0.000 1.003 122 V HN 0.359 nan 8.190 nan 0.000 0.425 123 D N 4.176 124.685 120.400 0.182 0.000 2.356 123 D HA 0.087 4.727 4.640 0.000 0.000 0.258 123 D C 1.374 177.752 176.300 0.130 0.000 1.279 123 D CA 0.176 54.217 54.000 0.069 0.000 1.016 123 D CB 0.415 41.252 40.800 0.062 0.000 1.107 123 D HN 0.763 nan 8.370 nan 0.000 0.544 124 I N -3.453 117.116 120.570 -0.002 0.000 3.001 124 I HA -0.071 4.099 4.170 0.000 0.000 0.268 124 I C 1.057 177.154 176.117 -0.033 0.000 1.267 124 I CA 0.700 62.019 61.300 0.030 0.000 1.472 124 I CB -0.554 37.402 38.000 -0.073 0.000 1.089 124 I HN 0.185 nan 8.210 nan 0.000 0.468 125 H N 1.882 120.995 119.070 0.072 0.000 2.539 125 H HA 0.206 4.762 4.556 0.000 0.000 0.267 125 H C 0.433 175.783 175.328 0.035 0.000 0.982 125 H CA 0.263 56.329 56.048 0.029 0.000 1.146 125 H CB -0.046 29.736 29.762 0.034 0.000 1.382 125 H HN 0.527 nan 8.280 nan 0.000 0.577 126 E N -0.520 119.787 120.200 0.178 0.000 3.763 126 E HA -0.185 4.165 4.350 0.000 0.000 0.319 126 E C 0.300 176.965 176.600 0.109 0.000 0.804 126 E CA 0.313 56.806 56.400 0.154 0.000 1.196 126 E CB -1.135 28.625 29.700 0.100 0.000 1.607 126 E HN 0.323 nan 8.360 nan 0.000 0.431 127 K N 1.725 122.194 120.400 0.114 0.000 2.298 127 K HA 0.122 4.442 4.320 0.000 0.000 0.280 127 K C -0.340 176.232 176.600 -0.046 0.000 1.032 127 K CA -0.291 56.000 56.287 0.006 0.000 0.958 127 K CB 0.610 33.113 32.500 0.005 0.000 0.978 127 K HN -0.080 nan 8.250 nan 0.000 0.472 128 D N 2.484 122.791 120.400 -0.156 0.000 2.341 128 D HA 0.183 4.823 4.640 0.000 0.000 0.245 128 D C -0.294 175.787 176.300 -0.366 0.000 1.106 128 D CA 0.314 54.214 54.000 -0.167 0.000 0.905 128 D CB 0.614 41.237 40.800 -0.295 0.000 1.202 128 D HN 0.390 nan 8.370 nan 0.000 0.426 129 H N 0.613 119.648 119.070 -0.058 0.000 2.768 129 H HA 0.327 4.883 4.556 0.000 0.000 0.371 129 H C -2.327 173.004 175.328 0.005 0.000 1.151 129 H CA -1.624 54.384 56.048 -0.066 0.000 1.165 129 H CB 2.276 31.984 29.762 -0.089 0.000 1.722 129 H HN 0.236 nan 8.280 nan 0.000 0.543 130 P HA -0.010 nan 4.420 nan 0.000 0.271 130 P C 0.207 177.593 177.300 0.145 0.000 1.218 130 P CA -0.175 63.002 63.100 0.129 0.000 0.780 130 P CB 1.018 32.756 31.700 0.062 0.000 0.901 131 T N -0.518 114.129 114.554 0.155 0.000 2.862 131 T HA 0.220 4.570 4.350 0.000 0.000 0.276 131 T C 1.227 175.970 174.700 0.072 0.000 0.974 131 T CA -0.640 61.509 62.100 0.081 0.000 0.966 131 T CB 0.506 69.371 68.868 -0.006 0.000 1.072 131 T HN 0.241 nan 8.240 nan 0.000 0.538 132 I N 0.471 121.048 120.570 0.012 0.000 2.676 132 I HA 0.097 4.267 4.170 0.000 0.000 0.259 132 I C 1.991 177.820 176.117 -0.479 0.000 1.194 132 I CA 0.833 61.977 61.300 -0.259 0.000 1.473 132 I CB -0.362 37.378 38.000 -0.434 0.000 1.096 132 I HN 0.747 nan 8.210 nan 0.000 0.443 133 L N -0.084 120.932 121.223 -0.346 0.000 2.072 133 L HA -0.140 4.200 4.340 0.000 0.000 0.205 133 L C 2.301 179.129 176.870 -0.069 0.000 1.079 133 L CA 1.448 56.169 54.840 -0.199 0.000 0.752 133 L CB -0.312 41.767 42.059 0.033 0.000 0.906 133 L HN 0.204 nan 8.230 nan 0.000 0.436 134 E N -0.401 119.783 120.200 -0.027 0.000 2.072 134 E HA -0.239 4.111 4.350 0.000 0.000 0.191 134 E C 2.182 178.779 176.600 -0.005 0.000 0.985 134 E CA 1.688 58.098 56.400 0.017 0.000 0.801 134 E CB -0.116 29.623 29.700 0.064 0.000 0.750 134 E HN 0.532 nan 8.360 nan 0.000 0.452 135 M N -0.013 119.568 119.600 -0.032 0.000 2.319 135 M HA -0.057 4.423 4.480 0.000 0.000 0.265 135 M C 2.295 178.555 176.300 -0.066 0.000 1.068 135 M CA 0.972 56.247 55.300 -0.041 0.000 1.118 135 M CB 0.048 32.619 32.600 -0.048 0.000 1.395 135 M HN 0.122 nan 8.290 nan 0.000 0.435 136 A N 0.474 123.234 122.820 -0.100 0.000 1.874 136 A HA -0.092 4.228 4.320 0.000 0.000 0.214 136 A C 2.146 179.729 177.584 -0.002 0.000 1.189 136 A CA 1.253 53.250 52.037 -0.067 0.000 0.615 136 A CB -0.377 18.569 19.000 -0.090 0.000 0.830 136 A HN 0.318 nan 8.150 nan 0.000 0.443 137 K N -0.232 120.175 120.400 0.012 0.000 2.063 137 K HA -0.141 4.179 4.320 0.000 0.000 0.208 137 K C 2.298 178.911 176.600 0.021 0.000 1.048 137 K CA 1.158 57.464 56.287 0.032 0.000 0.928 137 K CB -0.327 32.195 32.500 0.037 0.000 0.713 137 K HN 0.440 nan 8.250 nan 0.000 0.442 138 A N 1.322 124.149 122.820 0.011 0.000 1.883 138 A HA -0.159 4.161 4.320 0.000 0.000 0.217 138 A C 2.242 179.831 177.584 0.008 0.000 1.186 138 A CA 2.037 54.079 52.037 0.009 0.000 0.624 138 A CB -0.639 18.364 19.000 0.005 0.000 0.822 138 A HN 0.374 nan 8.150 nan 0.000 0.444 139 A N -2.292 120.530 122.820 0.002 0.000 2.239 139 A HA 0.376 4.696 4.320 0.000 0.000 0.209 139 A C 1.909 179.502 177.584 0.015 0.000 1.171 139 A CA 1.388 53.427 52.037 0.003 0.000 0.768 139 A CB -0.876 18.118 19.000 -0.009 0.000 0.790 139 A HN 1.942 nan 8.150 nan 0.000 0.478 140 G N -2.211 106.602 108.800 0.023 0.000 2.232 140 G HA2 -0.164 3.796 3.960 0.000 0.000 0.226 140 G HA3 -0.164 3.796 3.960 0.000 0.000 0.226 140 G C -0.017 174.912 174.900 0.049 0.000 0.996 140 G CA 0.030 45.149 45.100 0.032 0.000 0.626 140 G HN 0.322 nan 8.290 nan 0.000 0.509 141 L N 1.831 123.088 121.223 0.057 0.000 2.483 141 L HA 0.633 4.973 4.340 0.000 0.000 0.275 141 L C 1.266 178.206 176.870 0.117 0.000 1.220 141 L CA 0.564 55.461 54.840 0.094 0.000 0.833 141 L CB 0.359 42.474 42.059 0.093 0.000 1.102 141 L HN 0.630 nan 8.230 nan 0.000 0.490 142 A N 1.270 124.188 122.820 0.162 0.000 2.322 142 A HA 0.676 4.996 4.320 0.000 0.000 0.269 142 A C 0.060 177.772 177.584 0.213 0.000 1.094 142 A CA -0.083 52.044 52.037 0.150 0.000 0.807 142 A CB 0.218 19.291 19.000 0.122 0.000 1.047 142 A HN 0.784 nan 8.150 nan 0.000 0.487 143 T N -1.091 113.568 114.554 0.174 0.000 2.893 143 T HA 0.765 5.115 4.350 0.000 0.000 0.293 143 T C -0.233 174.565 174.700 0.163 0.000 1.027 143 T CA -0.064 62.176 62.100 0.234 0.000 0.988 143 T CB 1.825 70.830 68.868 0.229 0.000 1.043 143 T HN 1.550 nan 8.240 nan 0.000 0.461 144 G N 0.736 109.634 108.800 0.164 0.000 2.667 144 G HA2 0.580 4.540 3.960 0.000 0.000 0.298 144 G HA3 0.580 4.540 3.960 0.000 0.000 0.298 144 G C -1.731 173.214 174.900 0.075 0.000 1.377 144 G CA -0.940 44.208 45.100 0.079 0.000 0.964 144 G HN 0.843 nan 8.290 nan 0.000 0.493 145 N N 0.004 118.745 118.700 0.067 0.000 2.581 145 N HA 0.443 5.183 4.740 0.000 0.000 0.279 145 N C -1.051 174.490 175.510 0.052 0.000 1.124 145 N CA -0.487 52.606 53.050 0.073 0.000 0.833 145 N CB 1.870 40.425 38.487 0.114 0.000 1.338 145 N HN 0.726 nan 8.380 nan 0.000 0.533 146 V N 1.739 121.673 119.914 0.033 0.000 2.715 146 V HA 0.979 5.099 4.120 0.000 0.000 0.310 146 V C -0.714 175.406 176.094 0.043 0.000 1.054 146 V CA -0.251 62.072 62.300 0.039 0.000 0.928 146 V CB 1.541 33.378 31.823 0.024 0.000 1.007 146 V HN 0.676 nan 8.190 nan 0.000 0.437 147 S N 2.431 118.165 115.700 0.057 0.000 2.552 147 S HA 0.456 4.926 4.470 0.000 0.000 0.272 147 S C 0.354 174.986 174.600 0.053 0.000 1.150 147 S CA 0.150 58.383 58.200 0.055 0.000 0.849 147 S CB 1.720 64.973 63.200 0.089 0.000 1.113 147 S HN 1.723 nan 8.310 nan 0.000 0.458 148 T N 0.604 115.173 114.554 0.024 0.000 3.107 148 T HA 0.579 4.929 4.350 0.000 0.000 0.249 148 T C 0.824 175.528 174.700 0.007 0.000 1.096 148 T CA 0.431 62.539 62.100 0.014 0.000 1.012 148 T CB -0.085 68.769 68.868 -0.024 0.000 0.977 148 T HN 0.943 nan 8.240 nan 0.000 0.527 149 A N 2.010 124.832 122.820 0.003 0.000 2.298 149 A HA 0.597 4.917 4.320 0.000 0.000 0.302 149 A C 0.243 177.846 177.584 0.032 0.000 1.177 149 A CA -1.009 51.010 52.037 -0.030 0.000 0.912 149 A CB 0.508 19.411 19.000 -0.161 0.000 1.331 149 A HN 0.602 nan 8.150 nan 0.000 0.504 150 E N 0.221 120.451 120.200 0.051 0.000 2.338 150 E HA 0.147 4.498 4.350 0.000 0.000 0.272 150 E C -0.087 176.545 176.600 0.054 0.000 1.029 150 E CA -0.757 55.681 56.400 0.065 0.000 0.872 150 E CB 0.470 30.231 29.700 0.102 0.000 1.015 150 E HN 0.367 nan 8.360 nan 0.000 0.417 151 L N 2.552 123.795 121.223 0.034 0.000 2.197 151 L HA -0.237 4.103 4.340 0.000 0.000 0.215 151 L C 1.982 178.815 176.870 -0.062 0.000 1.095 151 L CA 1.816 56.669 54.840 0.021 0.000 0.764 151 L CB -1.284 40.806 42.059 0.053 0.000 0.897 151 L HN 0.651 nan 8.230 nan 0.000 0.436 152 Q N -2.071 117.610 119.800 -0.200 0.000 2.472 152 Q HA -0.067 4.273 4.340 0.000 0.000 0.208 152 Q C 0.594 176.257 176.000 -0.562 0.000 0.958 152 Q CA 0.078 55.552 55.803 -0.549 0.000 0.932 152 Q CB -0.404 27.676 28.738 -1.097 0.000 1.007 152 Q HN 0.461 nan 8.270 nan 0.000 0.508 153 H N -0.255 118.647 119.070 -0.281 0.000 2.871 153 H HA 0.199 4.755 4.556 0.000 0.000 0.355 153 H C 1.173 176.476 175.328 -0.042 0.000 1.092 153 H CA 0.326 56.335 56.048 -0.065 0.000 1.420 153 H CB 0.790 30.570 29.762 0.029 0.000 1.400 153 H HN 0.103 nan 8.280 nan 0.000 0.604 154 A N 3.234 125.585 122.820 -0.782 0.000 1.940 154 A HA -0.281 4.039 4.320 0.000 0.000 0.221 154 A C 2.274 179.630 177.584 -0.381 0.000 1.190 154 A CA 2.537 54.261 52.037 -0.522 0.000 0.647 154 A CB -1.239 17.512 19.000 -0.416 0.000 0.821 154 A HN 0.863 nan 8.150 nan 0.000 0.457 155 T N -0.123 114.215 114.554 -0.360 0.000 2.770 155 T HA -0.041 4.309 4.350 0.000 0.000 0.263 155 T C -0.152 174.589 174.700 0.068 0.000 1.039 155 T CA 1.385 63.487 62.100 0.005 0.000 1.142 155 T CB -1.025 67.999 68.868 0.259 0.000 0.868 155 T HN 0.568 nan 8.240 nan 0.000 0.435 156 P HA 0.174 nan 4.420 nan 0.000 0.219 156 P C 1.552 178.855 177.300 0.005 0.000 1.154 156 P CA 0.966 64.112 63.100 0.077 0.000 0.826 156 P CB -0.102 31.649 31.700 0.085 0.000 0.795 157 A N 1.493 124.273 122.820 -0.067 0.000 1.883 157 A HA -0.083 4.237 4.320 0.000 0.000 0.217 157 A C 2.463 179.956 177.584 -0.151 0.000 1.186 157 A CA 2.180 54.145 52.037 -0.119 0.000 0.624 157 A CB -1.739 17.158 19.000 -0.172 0.000 0.822 157 A HN 0.211 nan 8.150 nan 0.000 0.444 158 A N -1.058 121.652 122.820 -0.183 0.000 2.285 158 A HA 0.024 4.344 4.320 0.000 0.000 0.214 158 A C 1.851 179.301 177.584 -0.224 0.000 1.188 158 A CA 1.359 53.248 52.037 -0.246 0.000 0.707 158 A CB -0.517 18.290 19.000 -0.322 0.000 0.771 158 A HN 0.514 nan 8.150 nan 0.000 0.488 159 L N -1.403 119.745 121.223 -0.125 0.000 2.515 159 L HA 0.053 4.393 4.340 0.000 0.000 0.223 159 L C 1.675 178.496 176.870 -0.081 0.000 1.079 159 L CA 0.786 55.592 54.840 -0.056 0.000 0.857 159 L CB 0.617 42.731 42.059 0.092 0.000 1.050 159 L HN 0.381 nan 8.230 nan 0.000 0.476 160 V N -4.930 114.918 119.914 -0.111 0.000 3.398 160 V HA 0.581 4.701 4.120 0.000 0.000 0.298 160 V C 0.308 176.320 176.094 -0.137 0.000 1.496 160 V CA -0.082 62.170 62.300 -0.079 0.000 1.044 160 V CB 0.358 32.176 31.823 -0.007 0.000 0.880 160 V HN 0.073 nan 8.190 nan 0.000 0.443 161 A N 0.257 122.914 122.820 -0.272 0.000 2.414 161 A HA 0.848 5.168 4.320 0.000 0.000 0.306 161 A C -1.048 176.282 177.584 -0.423 0.000 1.054 161 A CA -0.470 51.427 52.037 -0.234 0.000 0.724 161 A CB 1.108 20.022 19.000 -0.144 0.000 1.267 161 A HN 0.522 nan 8.150 nan 0.000 0.418 162 H N 1.370 120.417 119.070 -0.039 0.000 2.860 162 H HA 0.597 5.153 4.556 0.000 0.000 0.312 162 H C -1.182 174.131 175.328 -0.025 0.000 0.995 162 H CA -0.337 55.690 56.048 -0.036 0.000 1.311 162 H CB 1.460 31.207 29.762 -0.026 0.000 1.478 162 H HN 0.397 nan 8.280 nan 0.000 0.508 163 V N 1.643 121.585 119.914 0.047 0.000 3.181 163 V HA 0.121 4.241 4.120 0.000 0.000 0.308 163 V C 1.099 177.217 176.094 0.040 0.000 1.214 163 V CA -0.523 61.798 62.300 0.036 0.000 1.053 163 V CB 2.564 34.391 31.823 0.006 0.000 1.069 163 V HN 0.897 nan 8.190 nan 0.000 0.441 164 T N -2.263 112.330 114.554 0.065 0.000 3.044 164 T HA 0.214 4.564 4.350 0.000 0.000 0.250 164 T C 0.505 175.276 174.700 0.118 0.000 1.081 164 T CA 0.540 62.715 62.100 0.125 0.000 1.040 164 T CB 0.236 69.183 68.868 0.132 0.000 0.962 164 T HN 0.580 nan 8.240 nan 0.000 0.506 165 S N 0.590 116.323 115.700 0.054 0.000 2.572 165 S HA 0.368 4.838 4.470 0.000 0.000 0.274 165 S C 0.731 175.346 174.600 0.025 0.000 1.150 165 S CA -1.002 57.221 58.200 0.039 0.000 0.944 165 S CB 1.339 64.569 63.200 0.049 0.000 1.071 165 S HN 0.425 nan 8.310 nan 0.000 0.479 166 R N 3.307 123.811 120.500 0.008 0.000 2.249 166 R HA 0.021 4.361 4.340 0.000 0.000 0.230 166 R C 1.234 177.639 176.300 0.174 0.000 1.121 166 R CA 1.117 57.247 56.100 0.050 0.000 0.997 166 R CB -0.342 29.968 30.300 0.017 0.000 0.867 166 R HN 0.469 nan 8.270 nan 0.000 0.465 167 K N 0.457 120.904 120.400 0.080 0.000 2.486 167 K HA 0.061 4.381 4.320 0.000 0.000 0.194 167 K C 0.061 176.694 176.600 0.055 0.000 1.033 167 K CA 0.311 56.595 56.287 -0.005 0.000 1.004 167 K CB 0.255 32.718 32.500 -0.061 0.000 0.798 167 K HN 0.155 nan 8.250 nan 0.000 0.495 168 c N 2.413 121.093 118.600 0.133 0.000 2.861 168 c HA 0.150 4.720 4.570 0.000 0.000 0.542 168 c C 1.316 175.526 174.090 0.200 0.000 1.074 168 c CA -0.930 55.470 56.329 0.117 0.000 1.232 168 c CB -2.166 40.381 42.510 0.062 0.000 1.433 168 c HN 0.353 nan 8.230 nan 0.000 0.606 169 Y N 1.823 122.100 120.300 -0.038 0.000 2.070 169 Y HA 0.082 4.632 4.550 0.000 0.000 0.279 169 Y C 1.940 177.788 175.900 -0.086 0.000 1.134 169 Y CA 1.723 59.793 58.100 -0.051 0.000 1.113 169 Y CB -0.902 37.539 38.460 -0.031 0.000 0.981 169 Y HN 0.515 nan 8.280 nan 0.000 0.487 170 G N -2.451 106.410 108.800 0.102 0.000 3.108 170 G HA2 0.374 4.334 3.960 0.000 0.000 0.268 170 G HA3 0.374 4.334 3.960 0.000 0.000 0.268 170 G C -2.087 172.806 174.900 -0.011 0.000 1.361 170 G CA -1.136 43.955 45.100 -0.015 0.000 1.047 170 G HN -0.127 nan 8.290 nan 0.000 0.540 171 P HA -0.156 nan 4.420 nan 0.000 0.216 171 P C 2.252 179.551 177.300 -0.002 0.000 1.153 171 P CA 2.161 65.253 63.100 -0.013 0.000 0.858 171 P CB 0.193 31.885 31.700 -0.014 0.000 0.789 172 S N -1.055 114.644 115.700 -0.002 0.000 2.387 172 S HA -0.196 4.274 4.470 0.000 0.000 0.230 172 S C 1.816 176.415 174.600 -0.002 0.000 1.035 172 S CA 1.621 59.821 58.200 -0.001 0.000 1.014 172 S CB -0.828 62.371 63.200 -0.001 0.000 0.836 172 S HN 0.117 nan 8.310 nan 0.000 0.466 173 A N -0.515 122.306 122.820 0.002 0.000 2.252 173 A HA 0.263 4.583 4.320 0.000 0.000 0.213 173 A C 2.061 179.649 177.584 0.006 0.000 1.188 173 A CA 0.846 52.881 52.037 -0.004 0.000 0.863 173 A CB -0.515 18.474 19.000 -0.018 0.000 0.893 173 A HN 0.542 nan 8.150 nan 0.000 0.495 174 T N 0.256 114.818 114.554 0.013 0.000 2.812 174 T HA -0.089 4.261 4.350 0.000 0.000 0.264 174 T C 2.105 176.811 174.700 0.010 0.000 1.042 174 T CA 1.701 63.811 62.100 0.016 0.000 1.140 174 T CB -0.238 68.638 68.868 0.014 0.000 0.870 174 T HN 0.430 nan 8.240 nan 0.000 0.445 175 S N 1.555 117.259 115.700 0.006 0.000 2.419 175 S HA -0.129 4.341 4.470 0.000 0.000 0.235 175 S C 2.136 176.737 174.600 0.002 0.000 1.019 175 S CA 0.978 59.180 58.200 0.004 0.000 0.982 175 S CB -0.253 62.948 63.200 0.002 0.000 0.789 175 S HN 0.544 nan 8.310 nan 0.000 0.490 176 Q N 0.377 120.177 119.800 0.001 0.000 2.107 176 Q HA 0.116 4.457 4.340 0.000 0.000 0.195 176 Q C 1.721 177.721 176.000 -0.000 0.000 0.964 176 Q CA 0.852 56.654 55.803 -0.002 0.000 0.833 176 Q CB -0.072 28.661 28.738 -0.008 0.000 0.910 176 Q HN 0.364 nan 8.270 nan 0.000 0.465 177 K N -0.732 119.669 120.400 0.003 0.000 2.334 177 K HA 0.133 4.453 4.320 0.000 0.000 0.195 177 K C 0.368 176.979 176.600 0.019 0.000 1.045 177 K CA 0.270 56.562 56.287 0.009 0.000 1.004 177 K CB 0.943 33.447 32.500 0.007 0.000 0.837 177 K HN 0.030 nan 8.250 nan 0.000 0.510 178 c N 1.577 120.189 118.600 0.020 0.000 3.414 178 c HA 0.316 4.886 4.570 0.000 0.000 0.208 178 c C -2.116 171.985 174.090 0.018 0.000 1.422 178 c CA -1.358 54.986 56.329 0.026 0.000 1.437 178 c CB 0.508 43.037 42.510 0.032 0.000 1.850 178 c HN 0.201 nan 8.230 nan 0.000 0.481 179 P HA -0.033 nan 4.420 nan 0.000 0.218 179 P C 1.660 178.965 177.300 0.009 0.000 1.149 179 P CA 1.376 64.481 63.100 0.008 0.000 0.817 179 P CB 0.180 31.882 31.700 0.005 0.000 0.785 180 G N -1.216 107.590 108.800 0.011 0.000 2.744 180 G HA2 -0.140 3.820 3.960 0.000 0.000 0.211 180 G HA3 -0.140 3.820 3.960 0.000 0.000 0.211 180 G C 1.066 175.974 174.900 0.013 0.000 1.143 180 G CA 0.350 45.456 45.100 0.010 0.000 0.788 180 G HN 0.314 nan 8.290 nan 0.000 0.534 181 N N -0.402 118.308 118.700 0.017 0.000 2.273 181 N HA 0.299 5.039 4.740 0.000 0.000 0.192 181 N C 0.945 176.464 175.510 0.016 0.000 1.132 181 N CA -0.022 53.040 53.050 0.020 0.000 0.887 181 N CB 0.639 39.143 38.487 0.027 0.000 1.048 181 N HN 0.216 nan 8.380 nan 0.000 0.490 182 A N 0.946 123.774 122.820 0.013 0.000 2.546 182 A HA 0.003 4.323 4.320 0.000 0.000 0.243 182 A C 1.318 178.909 177.584 0.012 0.000 1.063 182 A CA -0.154 51.890 52.037 0.011 0.000 0.757 182 A CB 0.067 19.072 19.000 0.008 0.000 0.991 182 A HN 0.297 nan 8.150 nan 0.000 0.503 183 L N 2.556 123.788 121.223 0.015 0.000 2.043 183 L HA -0.218 4.122 4.340 0.000 0.000 0.212 183 L C 2.205 179.084 176.870 0.016 0.000 1.075 183 L CA 2.798 57.651 54.840 0.020 0.000 0.752 183 L CB -0.719 41.358 42.059 0.029 0.000 0.891 183 L HN 0.877 nan 8.230 nan 0.000 0.432 184 E N -0.135 120.073 120.200 0.012 0.000 2.038 184 E HA -0.243 4.107 4.350 0.000 0.000 0.195 184 E C 1.622 178.224 176.600 0.005 0.000 1.000 184 E CA 1.652 58.057 56.400 0.008 0.000 0.803 184 E CB -0.432 29.272 29.700 0.006 0.000 0.750 184 E HN 0.363 nan 8.360 nan 0.000 0.448 185 K N 0.176 120.578 120.400 0.005 0.000 2.836 185 K HA 0.133 4.453 4.320 0.000 0.000 0.236 185 K C 0.447 177.049 176.600 0.002 0.000 1.015 185 K CA 0.417 56.706 56.287 0.002 0.000 1.194 185 K CB -0.359 32.142 32.500 0.002 0.000 1.002 185 K HN 0.371 nan 8.250 nan 0.000 0.479 186 G N 0.340 109.142 108.800 0.003 0.000 2.168 186 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 186 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 186 G C 0.384 175.287 174.900 0.005 0.000 0.997 186 G CA 0.040 45.142 45.100 0.003 0.000 0.708 186 G HN 0.553 nan 8.290 nan 0.000 0.520 187 G N -1.262 107.544 108.800 0.009 0.000 2.522 187 G HA2 0.563 4.523 3.960 0.000 0.000 0.304 187 G HA3 0.563 4.523 3.960 0.000 0.000 0.304 187 G C 0.839 175.750 174.900 0.018 0.000 1.210 187 G CA -0.024 45.083 45.100 0.012 0.000 0.960 187 G HN 0.277 nan 8.290 nan 0.000 0.497 188 K N -0.351 120.061 120.400 0.021 0.000 2.283 188 K HA 0.217 4.537 4.320 0.000 0.000 0.202 188 K C 1.256 177.875 176.600 0.031 0.000 1.048 188 K CA 0.888 57.193 56.287 0.030 0.000 0.948 188 K CB -0.091 32.432 32.500 0.038 0.000 0.742 188 K HN 0.935 nan 8.250 nan 0.000 0.458 189 G N 0.576 109.390 108.800 0.023 0.000 2.434 189 G HA2 -0.182 3.778 3.960 0.000 0.000 0.671 189 G HA3 -0.182 3.778 3.960 0.000 0.000 0.671 189 G C -0.428 174.472 174.900 0.001 0.000 1.280 189 G CA -0.486 44.622 45.100 0.013 0.000 0.975 189 G HN 0.190 nan 8.290 nan 0.000 0.510 190 S N -0.926 114.764 115.700 -0.017 0.000 2.617 190 S HA 0.524 4.994 4.470 0.000 0.000 0.259 190 S C 1.848 176.414 174.600 -0.057 0.000 1.301 190 S CA 0.138 58.322 58.200 -0.027 0.000 0.984 190 S CB 0.798 63.975 63.200 -0.039 0.000 0.954 190 S HN 0.887 nan 8.310 nan 0.000 0.572 191 I N 0.933 121.462 120.570 -0.068 0.000 2.127 191 I HA -0.216 3.954 4.170 0.000 0.000 0.241 191 I C 2.741 178.759 176.117 -0.164 0.000 1.075 191 I CA 1.753 62.984 61.300 -0.115 0.000 1.334 191 I CB -1.150 36.755 38.000 -0.158 0.000 1.040 191 I HN 0.736 nan 8.210 nan 0.000 0.405 192 T N 0.219 114.632 114.554 -0.235 0.000 2.720 192 T HA -0.204 4.146 4.350 0.000 0.000 0.268 192 T C 1.710 176.214 174.700 -0.327 0.000 1.037 192 T CA 1.554 63.419 62.100 -0.391 0.000 1.144 192 T CB -0.350 68.143 68.868 -0.625 0.000 0.864 192 T HN 0.457 nan 8.240 nan 0.000 0.444 193 E N 1.116 121.182 120.200 -0.224 0.000 2.072 193 E HA -0.119 4.231 4.350 0.000 0.000 0.191 193 E C 2.539 179.090 176.600 -0.082 0.000 0.985 193 E CA 0.845 57.156 56.400 -0.147 0.000 0.801 193 E CB -0.148 29.502 29.700 -0.083 0.000 0.750 193 E HN 0.582 nan 8.360 nan 0.000 0.452 194 Q N 0.542 120.308 119.800 -0.057 0.000 2.167 194 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 194 Q C 2.397 178.390 176.000 -0.012 0.000 0.970 194 Q CA 0.627 56.424 55.803 -0.011 0.000 0.855 194 Q CB -0.067 28.673 28.738 0.003 0.000 0.911 194 Q HN 0.304 nan 8.270 nan 0.000 0.438 195 L N 0.337 121.529 121.223 -0.052 0.000 2.027 195 L HA -0.181 4.159 4.340 0.000 0.000 0.206 195 L C 1.934 178.801 176.870 -0.004 0.000 1.074 195 L CA 0.853 55.676 54.840 -0.028 0.000 0.745 195 L CB -0.101 41.930 42.059 -0.047 0.000 0.898 195 L HN 0.176 nan 8.230 nan 0.000 0.433 196 L N 0.348 121.529 121.223 -0.069 0.000 2.265 196 L HA -0.162 4.178 4.340 0.000 0.000 0.215 196 L C 2.206 179.120 176.870 0.073 0.000 1.117 196 L CA 1.369 56.159 54.840 -0.085 0.000 0.782 196 L CB -1.240 40.697 42.059 -0.204 0.000 0.914 196 L HN 0.398 nan 8.230 nan 0.000 0.441 197 N N -0.950 117.782 118.700 0.054 0.000 2.305 197 N HA 0.024 4.764 4.740 0.000 0.000 0.179 197 N C 1.846 177.416 175.510 0.100 0.000 1.019 197 N CA 1.095 54.195 53.050 0.084 0.000 0.869 197 N CB 0.078 38.608 38.487 0.072 0.000 1.000 197 N HN 0.274 nan 8.380 nan 0.000 0.431 198 A N 1.318 124.193 122.820 0.092 0.000 1.948 198 A HA -0.158 4.163 4.320 0.000 0.000 0.220 198 A C 1.058 178.707 177.584 0.108 0.000 1.177 198 A CA 0.923 53.015 52.037 0.091 0.000 0.636 198 A CB -0.558 18.488 19.000 0.077 0.000 0.815 198 A HN 0.452 nan 8.150 nan 0.000 0.449 199 R N -1.422 119.181 120.500 0.171 0.000 3.022 199 R HA -0.172 4.168 4.340 0.000 0.000 0.248 199 R C 0.087 176.449 176.300 0.103 0.000 0.874 199 R CA 0.140 56.351 56.100 0.185 0.000 0.626 199 R CB -1.816 28.517 30.300 0.056 0.000 1.255 199 R HN 0.858 nan 8.270 nan 0.000 0.496 200 A N 1.625 124.525 122.820 0.134 0.000 2.332 200 A HA 0.190 4.510 4.320 0.000 0.000 0.258 200 A C 0.800 178.437 177.584 0.088 0.000 1.087 200 A CA 0.165 52.267 52.037 0.109 0.000 0.802 200 A CB 0.385 19.462 19.000 0.129 0.000 1.042 200 A HN 0.602 nan 8.150 nan 0.000 0.489 201 D N -0.539 119.898 120.400 0.061 0.000 2.097 201 D HA 0.015 4.655 4.640 0.000 0.000 0.195 201 D C 0.081 176.400 176.300 0.032 0.000 0.989 201 D CA 1.609 55.625 54.000 0.026 0.000 0.827 201 D CB -0.091 40.717 40.800 0.013 0.000 0.966 201 D HN 0.208 nan 8.370 nan 0.000 0.456 202 V N 0.359 120.297 119.914 0.041 0.000 2.483 202 V HA 0.410 4.530 4.120 0.000 0.000 0.297 202 V C -0.451 175.673 176.094 0.050 0.000 1.027 202 V CA -0.621 61.698 62.300 0.032 0.000 0.855 202 V CB 1.975 33.792 31.823 -0.009 0.000 0.995 202 V HN -0.060 nan 8.190 nan 0.000 0.424 203 T N 6.833 121.416 114.554 0.049 0.000 2.890 203 T HA 0.724 5.074 4.350 0.000 0.000 0.295 203 T C -0.693 174.002 174.700 -0.007 0.000 0.993 203 T CA -0.296 61.825 62.100 0.034 0.000 0.979 203 T CB 0.813 69.704 68.868 0.039 0.000 0.967 203 T HN 0.389 nan 8.240 nan 0.000 0.441 204 L N 2.383 123.623 121.223 0.028 0.000 2.408 204 L HA 0.948 5.288 4.340 0.000 0.000 0.268 204 L C 0.525 177.456 176.870 0.101 0.000 0.986 204 L CA -0.677 54.208 54.840 0.074 0.000 0.820 204 L CB 2.274 44.492 42.059 0.265 0.000 1.303 204 L HN 0.880 nan 8.230 nan 0.000 0.411 205 G N 0.799 109.647 108.800 0.080 0.000 2.367 205 G HA2 0.469 4.429 3.960 0.000 0.000 0.272 205 G HA3 0.469 4.429 3.960 0.000 0.000 0.272 205 G C -0.979 173.944 174.900 0.039 0.000 1.271 205 G CA 0.001 45.171 45.100 0.116 0.000 0.893 205 G HN 0.845 nan 8.290 nan 0.000 0.485 206 G N -2.127 106.694 108.800 0.034 0.000 2.890 206 G HA2 0.652 4.612 3.960 0.000 0.000 0.189 206 G HA3 0.652 4.612 3.960 0.000 0.000 0.189 206 G C 1.019 175.912 174.900 -0.011 0.000 1.342 206 G CA 0.543 45.646 45.100 0.005 0.000 1.026 206 G HN 2.401 nan 8.290 nan 0.000 0.579 207 G N -1.787 107.030 108.800 0.029 0.000 2.204 207 G HA2 0.165 4.125 3.960 0.000 0.000 0.244 207 G HA3 0.165 4.125 3.960 0.000 0.000 0.244 207 G C 0.971 175.943 174.900 0.119 0.000 1.062 207 G CA 0.904 46.056 45.100 0.086 0.000 0.798 207 G HN 1.601 nan 8.290 nan 0.000 0.496 208 A N -0.006 122.825 122.820 0.019 0.000 2.167 208 A HA 0.208 4.528 4.320 0.000 0.000 0.214 208 A C 2.190 179.839 177.584 0.109 0.000 1.151 208 A CA 1.898 53.921 52.037 -0.024 0.000 0.735 208 A CB -0.258 18.674 19.000 -0.115 0.000 0.802 208 A HN 0.973 nan 8.150 nan 0.000 0.467 209 K N -1.304 119.166 120.400 0.116 0.000 2.155 209 K HA -0.043 4.277 4.320 0.000 0.000 0.203 209 K C 1.332 178.011 176.600 0.131 0.000 1.052 209 K CA 1.712 58.064 56.287 0.107 0.000 0.948 209 K CB -0.635 31.915 32.500 0.084 0.000 0.728 209 K HN 0.135 nan 8.250 nan 0.000 0.448 210 T N 0.681 115.339 114.554 0.172 0.000 3.055 210 T HA 0.040 4.390 4.350 0.000 0.000 0.265 210 T C 0.715 175.421 174.700 0.010 0.000 1.111 210 T CA 0.584 62.739 62.100 0.091 0.000 1.118 210 T CB -0.179 68.730 68.868 0.069 0.000 0.909 210 T HN 0.161 nan 8.240 nan 0.000 0.501 211 F N 1.048 120.974 119.950 -0.039 0.000 2.811 211 F HA 0.341 4.868 4.527 0.000 0.000 0.301 211 F C 2.089 177.861 175.800 -0.047 0.000 1.151 211 F CA -0.361 57.600 58.000 -0.065 0.000 1.412 211 F CB -0.186 38.754 39.000 -0.100 0.000 1.113 211 F HN 0.127 nan 8.300 nan 0.000 0.579 212 A N -0.930 121.962 122.820 0.120 0.000 2.238 212 A HA 0.074 4.394 4.320 0.000 0.000 0.210 212 A C 0.913 178.519 177.584 0.036 0.000 1.179 212 A CA -0.048 52.030 52.037 0.069 0.000 0.827 212 A CB -0.362 18.672 19.000 0.058 0.000 0.856 212 A HN 0.230 nan 8.150 nan 0.000 0.488 213 E N 0.466 120.675 120.200 0.015 0.000 2.366 213 E HA 0.267 4.618 4.350 0.000 0.000 0.266 213 E C -0.611 175.985 176.600 -0.007 0.000 1.051 213 E CA -0.099 56.300 56.400 -0.003 0.000 0.884 213 E CB 0.659 30.348 29.700 -0.020 0.000 1.006 213 E HN 0.107 nan 8.360 nan 0.000 0.417 214 T N 1.654 116.211 114.554 0.005 0.000 2.856 214 T HA 0.325 4.675 4.350 0.000 0.000 0.292 214 T C -0.147 174.562 174.700 0.016 0.000 0.980 214 T CA -0.557 61.553 62.100 0.017 0.000 1.091 214 T CB 0.979 69.861 68.868 0.023 0.000 0.936 214 T HN 0.526 nan 8.240 nan 0.000 0.503 215 A N 2.749 125.590 122.820 0.035 0.000 2.425 215 A HA 0.389 4.709 4.320 0.000 0.000 0.249 215 A C 1.595 179.205 177.584 0.044 0.000 1.084 215 A CA -0.184 51.880 52.037 0.045 0.000 0.781 215 A CB 0.073 19.132 19.000 0.097 0.000 1.019 215 A HN 0.965 nan 8.150 nan 0.000 0.490 216 T N -0.260 114.314 114.554 0.033 0.000 2.976 216 T HA 0.433 4.783 4.350 0.000 0.000 0.257 216 T C 0.920 175.634 174.700 0.025 0.000 1.051 216 T CA 0.999 63.113 62.100 0.024 0.000 1.141 216 T CB -0.169 68.708 68.868 0.015 0.000 0.881 216 T HN 1.232 nan 8.240 nan 0.000 0.461 217 A N 0.447 123.286 122.820 0.032 0.000 3.423 217 A HA 0.839 5.159 4.320 0.000 0.000 0.226 217 A C 0.901 178.505 177.584 0.034 0.000 1.055 217 A CA -0.197 51.854 52.037 0.023 0.000 0.786 217 A CB 0.187 19.197 19.000 0.016 0.000 1.400 217 A HN 1.358 nan 8.150 nan 0.000 0.673 218 G N -0.886 107.922 108.800 0.013 0.000 2.801 218 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 218 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 218 G C 0.493 175.340 174.900 -0.089 0.000 1.385 218 G CA 0.839 45.935 45.100 -0.006 0.000 0.894 218 G HN 1.085 nan 8.290 nan 0.000 0.562 219 E N -1.025 119.021 120.200 -0.256 0.000 2.171 219 E HA -0.104 4.246 4.350 0.000 0.000 0.197 219 E C 1.373 177.608 176.600 -0.607 0.000 0.997 219 E CA 2.049 58.079 56.400 -0.617 0.000 0.810 219 E CB -0.065 28.858 29.700 -1.297 0.000 0.738 219 E HN 0.539 nan 8.360 nan 0.000 0.467 220 W N 2.020 123.325 121.300 0.008 0.000 2.926 220 W HA 0.134 4.794 4.660 0.000 0.000 0.419 220 W C 0.145 176.666 176.519 0.003 0.000 0.993 220 W CA -0.534 56.816 57.345 0.009 0.000 2.025 220 W CB -0.302 29.166 29.460 0.014 0.000 1.152 220 W HN 0.140 nan 8.180 nan 0.000 0.659 221 Q N 0.111 119.995 119.800 0.139 0.000 2.469 221 Q HA 0.209 4.549 4.340 0.000 0.000 0.279 221 Q C 1.228 177.276 176.000 0.079 0.000 1.097 221 Q CA 1.670 57.528 55.803 0.092 0.000 0.951 221 Q CB 0.720 29.484 28.738 0.044 0.000 1.297 221 Q HN 0.289 nan 8.270 nan 0.000 0.465 222 G N 1.372 110.209 108.800 0.061 0.000 2.304 222 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 222 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 222 G C -0.147 174.789 174.900 0.061 0.000 1.014 222 G CA 0.556 45.687 45.100 0.050 0.000 0.619 222 G HN 0.598 nan 8.290 nan 0.000 0.525 223 K N 1.628 122.082 120.400 0.090 0.000 2.095 223 K HA 0.593 4.913 4.320 0.000 0.000 0.252 223 K C 0.866 177.505 176.600 0.065 0.000 0.977 223 K CA 0.233 56.575 56.287 0.091 0.000 0.900 223 K CB 0.967 33.556 32.500 0.148 0.000 1.060 223 K HN 0.499 nan 8.250 nan 0.000 0.449 224 T N -1.527 113.055 114.554 0.047 0.000 2.868 224 T HA 0.214 4.564 4.350 0.000 0.000 0.292 224 T C 1.625 176.334 174.700 0.014 0.000 1.028 224 T CA -0.576 61.543 62.100 0.031 0.000 1.059 224 T CB 0.448 69.340 68.868 0.039 0.000 0.991 224 T HN 0.363 nan 8.240 nan 0.000 0.531 225 L N 0.267 121.481 121.223 -0.015 0.000 2.201 225 L HA 0.070 4.410 4.340 0.000 0.000 0.212 225 L C 3.050 179.957 176.870 0.062 0.000 1.105 225 L CA 1.181 55.975 54.840 -0.076 0.000 0.775 225 L CB -0.596 41.288 42.059 -0.292 0.000 0.913 225 L HN 0.729 nan 8.230 nan 0.000 0.440 226 R N 0.216 120.807 120.500 0.151 0.000 2.066 226 R HA -0.160 4.180 4.340 0.000 0.000 0.232 226 R C 2.189 178.499 176.300 0.018 0.000 1.131 226 R CA 1.488 57.665 56.100 0.127 0.000 0.955 226 R CB -0.066 30.276 30.300 0.070 0.000 0.851 226 R HN 0.360 nan 8.270 nan 0.000 0.432 227 E N 0.090 120.298 120.200 0.014 0.000 2.085 227 E HA -0.269 4.081 4.350 0.000 0.000 0.194 227 E C 1.897 178.473 176.600 -0.040 0.000 0.994 227 E CA 1.592 57.995 56.400 0.006 0.000 0.801 227 E CB -0.074 29.648 29.700 0.036 0.000 0.743 227 E HN 0.461 nan 8.360 nan 0.000 0.453 228 E N 0.790 120.927 120.200 -0.105 0.000 2.058 228 E HA -0.245 4.105 4.350 0.000 0.000 0.194 228 E C 2.077 178.476 176.600 -0.335 0.000 0.997 228 E CA 1.127 57.316 56.400 -0.352 0.000 0.801 228 E CB -0.122 29.317 29.700 -0.433 0.000 0.746 228 E HN 0.220 nan 8.360 nan 0.000 0.450 229 A N 1.067 123.769 122.820 -0.196 0.000 1.917 229 A HA -0.278 4.042 4.320 0.000 0.000 0.219 229 A C 1.952 179.551 177.584 0.026 0.000 1.182 229 A CA 1.980 53.919 52.037 -0.164 0.000 0.633 229 A CB -0.617 18.253 19.000 -0.216 0.000 0.819 229 A HN 0.433 nan 8.150 nan 0.000 0.448 230 E N -0.403 119.791 120.200 -0.010 0.000 2.028 230 E HA -0.062 4.288 4.350 0.000 0.000 0.191 230 E C 2.381 179.004 176.600 0.039 0.000 0.988 230 E CA 0.894 57.312 56.400 0.030 0.000 0.799 230 E CB -0.340 29.368 29.700 0.013 0.000 0.755 230 E HN 0.606 nan 8.360 nan 0.000 0.447 231 A N 1.759 124.586 122.820 0.011 0.000 1.940 231 A HA -0.192 4.128 4.320 0.000 0.000 0.219 231 A C 1.975 179.606 177.584 0.079 0.000 1.176 231 A CA 1.228 53.307 52.037 0.071 0.000 0.631 231 A CB -0.418 18.662 19.000 0.134 0.000 0.814 231 A HN 0.061 nan 8.150 nan 0.000 0.446 232 R N -1.166 119.323 120.500 -0.020 0.000 2.339 232 R HA 0.070 4.410 4.340 0.000 0.000 0.199 232 R C 1.205 177.511 176.300 0.010 0.000 1.018 232 R CA 0.742 56.849 56.100 0.013 0.000 1.036 232 R CB -0.418 29.860 30.300 -0.037 0.000 0.899 232 R HN 0.858 nan 8.270 nan 0.000 0.473 233 G N 0.352 109.168 108.800 0.027 0.000 2.131 233 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 233 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 233 G C -0.281 174.572 174.900 -0.078 0.000 0.990 233 G CA -0.363 44.717 45.100 -0.034 0.000 0.671 233 G HN 0.299 nan 8.290 nan 0.000 0.521 234 Y N 1.036 121.308 120.300 -0.048 0.000 2.309 234 Y HA 0.478 5.028 4.550 0.000 0.000 0.327 234 Y C 1.251 177.119 175.900 -0.054 0.000 1.172 234 Y CA -0.043 58.025 58.100 -0.053 0.000 1.280 234 Y CB 0.772 39.191 38.460 -0.068 0.000 1.234 234 Y HN 0.245 nan 8.280 nan 0.000 0.512 235 Q N 3.086 122.950 119.800 0.106 0.000 2.296 235 Q HA 0.333 4.673 4.340 0.000 0.000 0.257 235 Q C -1.409 174.599 176.000 0.013 0.000 0.942 235 Q CA -0.745 55.082 55.803 0.039 0.000 0.939 235 Q CB 1.060 29.807 28.738 0.016 0.000 1.198 235 Q HN 0.387 nan 8.270 nan 0.000 0.429 236 L N 3.708 124.916 121.223 -0.025 0.000 2.265 236 L HA 0.337 4.677 4.340 0.000 0.000 0.289 236 L C -0.555 176.262 176.870 -0.090 0.000 1.033 236 L CA -0.433 54.352 54.840 -0.092 0.000 0.814 236 L CB 1.542 43.534 42.059 -0.111 0.000 1.203 236 L HN 0.429 nan 8.230 nan 0.000 0.423 237 V N 0.539 120.377 119.914 -0.127 0.000 2.555 237 V HA 0.787 4.907 4.120 0.000 0.000 0.302 237 V C 0.344 176.332 176.094 -0.176 0.000 1.038 237 V CA -0.095 62.164 62.300 -0.069 0.000 0.887 237 V CB 1.653 33.495 31.823 0.031 0.000 0.991 237 V HN 0.739 nan 8.190 nan 0.000 0.434 238 S N 0.842 116.518 115.700 -0.041 0.000 2.666 238 S HA 0.346 4.816 4.470 0.000 0.000 0.239 238 S C 0.002 174.774 174.600 0.287 0.000 1.031 238 S CA 0.187 58.366 58.200 -0.034 0.000 1.015 238 S CB -0.268 62.893 63.200 -0.065 0.000 0.981 238 S HN 1.115 nan 8.310 nan 0.000 0.547 239 D N -0.311 120.299 120.400 0.349 0.000 2.615 239 D HA 0.647 5.287 4.640 0.000 0.000 0.267 239 D C 0.876 177.245 176.300 0.115 0.000 1.236 239 D CA -0.333 53.807 54.000 0.233 0.000 0.839 239 D CB 0.966 41.825 40.800 0.098 0.000 1.380 239 D HN -0.054 nan 8.370 nan 0.000 0.433 240 A N 0.524 123.309 122.820 -0.058 0.000 1.908 240 A HA 0.080 4.400 4.320 0.000 0.000 0.218 240 A C 2.157 179.722 177.584 -0.032 0.000 1.181 240 A CA 2.981 54.953 52.037 -0.109 0.000 0.627 240 A CB -1.329 17.593 19.000 -0.130 0.000 0.818 240 A HN 0.857 nan 8.150 nan 0.000 0.445 241 A N -0.402 122.414 122.820 -0.007 0.000 1.892 241 A HA -0.130 4.190 4.320 0.000 0.000 0.218 241 A C 2.467 180.060 177.584 0.016 0.000 1.188 241 A CA 2.338 54.376 52.037 0.002 0.000 0.631 241 A CB -0.920 18.084 19.000 0.006 0.000 0.822 241 A HN 0.505 nan 8.150 nan 0.000 0.447 242 S N -0.517 115.207 115.700 0.040 0.000 2.355 242 S HA -0.109 4.361 4.470 0.000 0.000 0.222 242 S C 1.876 176.509 174.600 0.056 0.000 1.031 242 S CA 1.265 59.494 58.200 0.048 0.000 0.993 242 S CB -0.546 62.692 63.200 0.065 0.000 0.859 242 S HN 0.522 nan 8.310 nan 0.000 0.453 243 L N 2.994 124.272 121.223 0.092 0.000 1.990 243 L HA -0.140 4.200 4.340 0.000 0.000 0.213 243 L C 1.772 178.657 176.870 0.025 0.000 1.072 243 L CA 1.831 56.725 54.840 0.089 0.000 0.755 243 L CB -1.043 41.068 42.059 0.087 0.000 0.889 243 L HN 0.264 nan 8.230 nan 0.000 0.432 244 N N -1.087 117.614 118.700 0.000 0.000 2.205 244 N HA -0.218 4.522 4.740 0.000 0.000 0.186 244 N C 1.889 177.395 175.510 -0.006 0.000 1.015 244 N CA 1.484 54.526 53.050 -0.013 0.000 0.862 244 N CB -0.075 38.401 38.487 -0.020 0.000 0.986 244 N HN 0.500 nan 8.380 nan 0.000 0.429 245 S N 0.429 116.130 115.700 0.003 0.000 2.453 245 S HA -0.007 4.463 4.470 0.000 0.000 0.231 245 S C 0.761 175.362 174.600 0.001 0.000 1.005 245 S CA 0.043 58.245 58.200 0.003 0.000 0.949 245 S CB 0.049 63.253 63.200 0.007 0.000 0.774 245 S HN -0.018 nan 8.310 nan 0.000 0.510 246 V N 3.030 122.946 119.914 0.004 0.000 2.599 246 V HA 0.094 4.214 4.120 0.000 0.000 0.300 246 V C 1.496 177.584 176.094 -0.010 0.000 1.034 246 V CA 0.969 63.269 62.300 -0.000 0.000 1.115 246 V CB 1.066 32.892 31.823 0.004 0.000 0.934 246 V HN 0.632 nan 8.190 nan 0.000 0.485 247 T N 0.942 115.489 114.554 -0.011 0.000 2.990 247 T HA 0.251 4.601 4.350 0.000 0.000 0.249 247 T C 0.224 174.911 174.700 -0.020 0.000 1.039 247 T CA 0.071 62.162 62.100 -0.015 0.000 1.036 247 T CB 0.094 68.956 68.868 -0.010 0.000 0.994 247 T HN 0.844 nan 8.240 nan 0.000 0.489 248 E N 0.166 120.353 120.200 -0.021 0.000 2.390 248 E HA 0.673 5.023 4.350 0.000 0.000 0.280 248 E C -1.886 174.697 176.600 -0.028 0.000 0.992 248 E CA -1.607 54.777 56.400 -0.026 0.000 0.790 248 E CB 1.692 31.379 29.700 -0.021 0.000 1.248 248 E HN 0.145 nan 8.360 nan 0.000 0.447 249 A N 2.478 125.277 122.820 -0.034 0.000 2.476 249 A HA 0.653 4.973 4.320 0.000 0.000 0.280 249 A C -1.384 176.178 177.584 -0.036 0.000 1.081 249 A CA -0.687 51.330 52.037 -0.034 0.000 0.753 249 A CB 0.505 19.487 19.000 -0.030 0.000 1.248 249 A HN 0.730 nan 8.150 nan 0.000 0.424 250 N N 0.982 119.656 118.700 -0.042 0.000 3.387 250 N HA 0.344 5.084 4.740 0.000 0.000 0.322 250 N C 0.377 175.850 175.510 -0.062 0.000 1.588 250 N CA -0.685 52.342 53.050 -0.038 0.000 0.778 250 N CB 0.265 38.736 38.487 -0.028 0.000 1.883 250 N HN 0.171 nan 8.380 nan 0.000 0.628 251 Q N -0.328 119.440 119.800 -0.053 0.000 2.230 251 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 251 Q C 1.412 177.352 176.000 -0.101 0.000 0.963 251 Q CA 1.269 57.027 55.803 -0.075 0.000 0.866 251 Q CB -0.183 28.530 28.738 -0.041 0.000 0.931 251 Q HN 0.802 nan 8.270 nan 0.000 0.452 252 Q N 0.211 119.966 119.800 -0.074 0.000 2.137 252 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 252 Q C -0.083 175.861 176.000 -0.093 0.000 0.960 252 Q CA 0.814 56.575 55.803 -0.070 0.000 0.847 252 Q CB 0.534 29.248 28.738 -0.040 0.000 0.915 252 Q HN -0.098 nan 8.270 nan 0.000 0.448 253 K N 1.394 121.739 120.400 -0.092 0.000 2.762 253 K HA 0.405 4.725 4.320 0.000 0.000 0.180 253 K C -2.715 173.823 176.600 -0.105 0.000 1.067 253 K CA -1.910 54.323 56.287 -0.089 0.000 0.973 253 K CB 1.556 34.027 32.500 -0.049 0.000 1.290 253 K HN 0.131 nan 8.250 nan 0.000 0.604 254 P HA 0.110 nan 4.420 nan 0.000 0.272 254 P C -0.506 176.792 177.300 -0.003 0.000 1.230 254 P CA -0.646 62.353 63.100 -0.168 0.000 0.788 254 P CB 0.595 31.982 31.700 -0.522 0.000 0.949 255 L N 3.333 124.597 121.223 0.067 0.000 2.317 255 L HA 0.644 4.984 4.340 0.000 0.000 0.281 255 L C -1.379 175.551 176.870 0.101 0.000 1.024 255 L CA -0.564 54.321 54.840 0.075 0.000 0.810 255 L CB 1.153 43.229 42.059 0.028 0.000 1.240 255 L HN 0.134 nan 8.230 nan 0.000 0.427 256 L N 4.821 126.058 121.223 0.023 0.000 2.415 256 L HA 0.793 5.133 4.340 0.000 0.000 0.268 256 L C -0.383 176.326 176.870 -0.268 0.000 0.984 256 L CA 0.011 54.778 54.840 -0.122 0.000 0.853 256 L CB 1.512 43.447 42.059 -0.206 0.000 1.215 256 L HN 0.682 nan 8.230 nan 0.000 0.419 257 G N 5.851 114.433 108.800 -0.363 0.000 2.384 257 G HA2 0.582 4.542 3.960 0.000 0.000 0.316 257 G HA3 0.582 4.542 3.960 0.000 0.000 0.316 257 G C -1.117 173.134 174.900 -1.082 0.000 1.160 257 G CA -0.416 44.223 45.100 -0.768 0.000 0.936 257 G HN 0.512 nan 8.290 nan 0.000 0.455 258 L N 3.124 123.733 121.223 -1.024 0.000 2.337 258 L HA 0.338 4.678 4.340 0.000 0.000 0.269 258 L C -0.045 176.453 176.870 -0.619 0.000 1.018 258 L CA -0.716 53.685 54.840 -0.731 0.000 0.876 258 L CB 0.929 42.641 42.059 -0.579 0.000 1.236 258 L HN 0.508 nan 8.230 nan 0.000 0.436 259 F N 1.405 121.301 119.950 -0.090 0.000 2.765 259 F HA 0.454 4.981 4.527 0.000 0.000 0.302 259 F C 1.138 176.911 175.800 -0.045 0.000 1.111 259 F CA -0.339 57.625 58.000 -0.061 0.000 1.359 259 F CB 0.209 39.178 39.000 -0.052 0.000 1.097 259 F HN 0.445 nan 8.300 nan 0.000 0.577 260 A N -0.711 122.146 122.820 0.062 0.000 2.605 260 A HA 0.456 4.776 4.320 0.000 0.000 0.294 260 A C -0.021 177.571 177.584 0.012 0.000 1.062 260 A CA -0.647 51.417 52.037 0.045 0.000 0.682 260 A CB 0.492 19.530 19.000 0.063 0.000 1.278 260 A HN -0.076 nan 8.150 nan 0.000 0.410 261 D N 0.823 121.236 120.400 0.021 0.000 2.084 261 D HA 0.050 4.690 4.640 0.000 0.000 0.194 261 D C 1.629 177.960 176.300 0.051 0.000 0.990 261 D CA 2.583 56.601 54.000 0.030 0.000 0.826 261 D CB -0.023 40.797 40.800 0.032 0.000 0.971 261 D HN 0.692 nan 8.370 nan 0.000 0.453 262 G N -0.623 108.208 108.800 0.051 0.000 3.387 262 G HA2 0.157 4.117 3.960 0.000 0.000 0.195 262 G HA3 0.157 4.117 3.960 0.000 0.000 0.195 262 G C -0.011 174.923 174.900 0.056 0.000 1.853 262 G CA -0.333 44.806 45.100 0.067 0.000 0.879 262 G HN 0.167 nan 8.290 nan 0.000 0.651 263 N N 0.232 118.958 118.700 0.042 0.000 2.515 263 N HA 0.398 5.138 4.740 0.000 0.000 0.279 263 N C 0.274 175.801 175.510 0.028 0.000 1.164 263 N CA -0.360 52.705 53.050 0.026 0.000 0.982 263 N CB 1.108 39.597 38.487 0.004 0.000 1.170 263 N HN 0.198 nan 8.380 nan 0.000 0.474 264 M N 1.496 121.114 119.600 0.029 0.000 2.248 264 M HA 0.198 4.679 4.480 0.000 0.000 0.337 264 M C -2.064 174.242 176.300 0.010 0.000 1.121 264 M CA -1.189 54.130 55.300 0.033 0.000 1.155 264 M CB -0.244 32.376 32.600 0.033 0.000 1.514 264 M HN 0.253 nan 8.290 nan 0.000 0.452 265 P HA 0.140 nan 4.420 nan 0.000 0.272 265 P C -0.700 176.596 177.300 -0.007 0.000 1.223 265 P CA -0.580 62.523 63.100 0.006 0.000 0.784 265 P CB 0.268 31.976 31.700 0.013 0.000 0.923 266 V N 0.700 120.611 119.914 -0.006 0.000 3.003 266 V HA 0.240 4.360 4.120 0.000 0.000 0.305 266 V C 1.526 177.621 176.094 0.001 0.000 1.078 266 V CA -0.229 62.058 62.300 -0.022 0.000 1.083 266 V CB 0.525 32.337 31.823 -0.019 0.000 1.039 266 V HN 0.429 nan 8.190 nan 0.000 0.481 267 R N 0.851 121.332 120.500 -0.033 0.000 2.075 267 R HA 0.073 4.413 4.340 0.000 0.000 0.226 267 R C -0.082 176.389 176.300 0.285 0.000 1.114 267 R CA 1.055 57.179 56.100 0.040 0.000 0.972 267 R CB 0.031 30.266 30.300 -0.108 0.000 0.869 267 R HN 0.735 nan 8.270 nan 0.000 0.437 268 W N 0.016 121.302 121.300 -0.023 0.000 2.647 268 W HA 0.459 5.119 4.660 0.000 0.000 0.353 268 W C -0.110 176.395 176.519 -0.024 0.000 1.080 268 W CA -1.086 56.245 57.345 -0.023 0.000 1.208 268 W CB 0.531 29.969 29.460 -0.037 0.000 1.396 268 W HN -0.173 nan 8.180 nan 0.000 0.573 269 L N 1.324 122.684 121.223 0.228 0.000 2.342 269 L HA 0.899 5.239 4.340 0.000 0.000 0.271 269 L C 0.100 177.028 176.870 0.096 0.000 1.008 269 L CA -0.275 54.635 54.840 0.117 0.000 0.818 269 L CB 1.484 43.584 42.059 0.069 0.000 1.296 269 L HN 0.587 nan 8.230 nan 0.000 0.427 270 G N 3.120 111.962 108.800 0.069 0.000 2.579 270 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 270 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 270 G C -3.211 171.715 174.900 0.043 0.000 1.484 270 G CA -0.628 44.506 45.100 0.057 0.000 0.813 270 G HN 0.329 nan 8.290 nan 0.000 0.515 271 P HA 0.242 nan 4.420 nan 0.000 0.272 271 P C -0.205 177.115 177.300 0.034 0.000 1.223 271 P CA -0.293 62.828 63.100 0.035 0.000 0.784 271 P CB 0.752 32.476 31.700 0.040 0.000 0.923 272 K N 2.058 122.470 120.400 0.020 0.000 2.270 272 K HA 0.446 4.766 4.320 0.000 0.000 0.276 272 K C -0.090 176.526 176.600 0.026 0.000 1.023 272 K CA -0.566 55.722 56.287 0.001 0.000 0.955 272 K CB 0.341 32.833 32.500 -0.013 0.000 0.975 272 K HN 0.529 nan 8.250 nan 0.000 0.471 273 A N 2.710 125.548 122.820 0.030 0.000 2.520 273 A HA 0.165 4.485 4.320 0.000 0.000 0.235 273 A C 0.050 177.687 177.584 0.088 0.000 1.065 273 A CA 0.418 52.515 52.037 0.100 0.000 0.764 273 A CB -0.094 19.025 19.000 0.199 0.000 1.002 273 A HN 0.874 nan 8.150 nan 0.000 0.502 274 T N -1.271 113.351 114.554 0.113 0.000 2.864 274 T HA 0.494 4.844 4.350 0.000 0.000 0.289 274 T C -0.636 174.161 174.700 0.161 0.000 1.082 274 T CA -0.550 61.621 62.100 0.119 0.000 1.009 274 T CB 0.781 69.707 68.868 0.097 0.000 1.234 274 T HN 0.674 nan 8.240 nan 0.000 0.526 275 Y N 2.330 122.640 120.300 0.015 0.000 2.537 275 Y HA 0.256 4.806 4.550 0.000 0.000 0.339 275 Y C 0.851 176.763 175.900 0.019 0.000 1.066 275 Y CA 0.246 58.316 58.100 -0.051 0.000 1.357 275 Y CB -0.888 37.494 38.460 -0.130 0.000 1.175 275 Y HN 0.897 nan 8.280 nan 0.000 0.525 276 H N 2.032 120.908 119.070 -0.323 0.000 2.936 276 H HA -0.166 4.390 4.556 0.000 0.000 0.276 276 H C 1.495 176.752 175.328 -0.119 0.000 1.216 276 H CA 0.551 56.409 56.048 -0.318 0.000 1.132 276 H CB -1.485 27.983 29.762 -0.489 0.000 1.303 276 H HN 0.870 nan 8.280 nan 0.000 0.370 277 G N 0.715 109.560 108.800 0.075 0.000 2.471 277 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 277 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 277 G C 1.627 176.558 174.900 0.052 0.000 1.125 277 G CA 0.731 45.872 45.100 0.068 0.000 0.775 277 G HN 0.650 nan 8.290 nan 0.000 0.548 278 N N 1.081 119.809 118.700 0.047 0.000 2.463 278 N HA -0.009 4.731 4.740 0.000 0.000 0.181 278 N C 1.900 177.411 175.510 0.002 0.000 1.078 278 N CA 1.154 54.222 53.050 0.030 0.000 0.902 278 N CB -0.165 38.341 38.487 0.032 0.000 0.970 278 N HN 0.600 nan 8.380 nan 0.000 0.451 279 I N -3.451 117.107 120.570 -0.020 0.000 3.971 279 I HA 0.276 4.446 4.170 0.000 0.000 0.303 279 I C 0.497 176.589 176.117 -0.042 0.000 1.233 279 I CA 0.109 61.377 61.300 -0.053 0.000 1.346 279 I CB 0.081 38.005 38.000 -0.126 0.000 1.273 279 I HN -0.304 nan 8.210 nan 0.000 0.448 280 D N 2.103 122.488 120.400 -0.024 0.000 2.323 280 D HA 0.139 4.779 4.640 0.000 0.000 0.209 280 D C 0.363 176.669 176.300 0.009 0.000 0.973 280 D CA 0.889 54.885 54.000 -0.006 0.000 0.874 280 D CB 0.353 41.163 40.800 0.017 0.000 0.930 280 D HN 0.407 nan 8.370 nan 0.000 0.521 281 K N 0.897 121.306 120.400 0.015 0.000 2.328 281 K HA 0.409 4.729 4.320 0.000 0.000 0.246 281 K C -2.523 174.089 176.600 0.020 0.000 0.955 281 K CA -1.741 54.559 56.287 0.022 0.000 0.817 281 K CB 2.319 34.840 32.500 0.034 0.000 1.208 281 K HN -0.128 nan 8.250 nan 0.000 0.432 282 P HA 0.085 nan 4.420 nan 0.000 0.274 282 P C -0.779 176.538 177.300 0.029 0.000 1.231 282 P CA -0.380 62.732 63.100 0.019 0.000 0.790 282 P CB 0.720 32.429 31.700 0.015 0.000 0.951 283 A N 2.124 124.961 122.820 0.029 0.000 2.498 283 A HA 0.342 4.662 4.320 0.000 0.000 0.239 283 A C 0.593 178.207 177.584 0.051 0.000 1.068 283 A CA -0.215 51.848 52.037 0.044 0.000 0.766 283 A CB -0.285 18.737 19.000 0.037 0.000 1.003 283 A HN 0.508 nan 8.150 nan 0.000 0.497 284 V N 0.475 120.435 119.914 0.076 0.000 2.975 284 V HA 0.915 5.036 4.120 0.000 0.000 0.318 284 V C -0.096 176.068 176.094 0.117 0.000 1.077 284 V CA -0.311 62.035 62.300 0.078 0.000 1.000 284 V CB 1.904 33.770 31.823 0.072 0.000 1.066 284 V HN 0.843 nan 8.190 nan 0.000 0.452 285 T N 2.339 116.947 114.554 0.091 0.000 2.881 285 T HA 0.417 4.767 4.350 0.000 0.000 0.291 285 T C -0.278 174.454 174.700 0.053 0.000 0.990 285 T CA -0.237 61.931 62.100 0.113 0.000 0.976 285 T CB 0.723 69.609 68.868 0.030 0.000 0.970 285 T HN 1.060 nan 8.240 nan 0.000 0.438 286 c N 3.537 122.170 118.600 0.055 0.000 2.679 286 c HA 0.617 5.187 4.570 0.000 0.000 0.417 286 c C 1.433 175.368 174.090 -0.259 0.000 1.302 286 c CA -0.557 55.713 56.329 -0.099 0.000 1.973 286 c CB -0.639 41.780 42.510 -0.151 0.000 2.715 286 c HN 1.011 nan 8.230 nan 0.000 0.628 287 T N -0.002 114.430 114.554 -0.203 0.000 2.906 287 T HA 0.600 4.950 4.350 0.000 0.000 0.295 287 T C -3.121 171.473 174.700 -0.176 0.000 1.075 287 T CA -1.798 60.175 62.100 -0.211 0.000 1.005 287 T CB 1.720 70.535 68.868 -0.088 0.000 1.136 287 T HN 0.332 nan 8.240 nan 0.000 0.498 288 P HA 0.190 nan 4.420 nan 0.000 0.272 288 P C -0.482 176.862 177.300 0.072 0.000 1.240 288 P CA -0.513 62.602 63.100 0.025 0.000 0.791 288 P CB 0.355 32.067 31.700 0.020 0.000 0.978 289 N N 2.470 121.244 118.700 0.123 0.000 2.401 289 N HA 0.062 4.802 4.740 0.000 0.000 0.255 289 N C -1.301 174.239 175.510 0.051 0.000 1.110 289 N CA -1.487 51.613 53.050 0.083 0.000 0.949 289 N CB 0.603 39.142 38.487 0.087 0.000 1.110 289 N HN 0.257 nan 8.380 nan 0.000 0.490 290 P HA -0.106 nan 4.420 nan 0.000 0.223 290 P C 0.705 178.018 177.300 0.021 0.000 1.151 290 P CA 0.971 64.085 63.100 0.023 0.000 0.787 290 P CB 0.536 32.245 31.700 0.016 0.000 0.788 291 Q N -0.087 119.728 119.800 0.024 0.000 2.123 291 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 291 Q C 1.374 177.386 176.000 0.020 0.000 0.966 291 Q CA 0.624 56.440 55.803 0.021 0.000 0.845 291 Q CB -0.671 28.080 28.738 0.022 0.000 0.907 291 Q HN 0.180 nan 8.270 nan 0.000 0.439 292 R N 1.904 122.419 120.500 0.024 0.000 2.483 292 R HA -0.019 4.321 4.340 0.000 0.000 0.329 292 R C -0.532 175.776 176.300 0.013 0.000 0.961 292 R CA 0.055 56.166 56.100 0.019 0.000 1.041 292 R CB -0.108 30.206 30.300 0.023 0.000 0.930 292 R HN 0.271 nan 8.270 nan 0.000 0.413 293 N N 2.846 121.551 118.700 0.009 0.000 2.416 293 N HA -0.082 4.658 4.740 0.000 0.000 0.246 293 N C -0.198 175.310 175.510 -0.004 0.000 1.260 293 N CA 0.227 53.280 53.050 0.005 0.000 0.897 293 N CB 0.738 39.229 38.487 0.007 0.000 1.110 293 N HN 0.595 nan 8.380 nan 0.000 0.439 294 D N -0.200 120.196 120.400 -0.005 0.000 2.363 294 D HA -0.019 4.621 4.640 0.000 0.000 0.220 294 D C 1.044 177.329 176.300 -0.025 0.000 0.994 294 D CA 0.740 54.732 54.000 -0.013 0.000 0.890 294 D CB 0.215 41.010 40.800 -0.008 0.000 0.906 294 D HN 0.295 nan 8.370 nan 0.000 0.530 295 S N -0.281 115.406 115.700 -0.021 0.000 2.501 295 S HA 0.045 4.515 4.470 0.000 0.000 0.220 295 S C 0.797 175.364 174.600 -0.055 0.000 0.997 295 S CA -0.062 58.122 58.200 -0.026 0.000 0.919 295 S CB 0.498 63.697 63.200 -0.001 0.000 0.778 295 S HN 0.036 nan 8.310 nan 0.000 0.523 296 V N 4.436 124.313 119.914 -0.061 0.000 2.427 296 V HA 0.217 4.337 4.120 0.000 0.000 0.268 296 V C -2.200 173.772 176.094 -0.203 0.000 1.046 296 V CA -1.955 60.278 62.300 -0.112 0.000 0.970 296 V CB 0.207 32.001 31.823 -0.048 0.000 1.001 296 V HN 0.126 nan 8.190 nan 0.000 0.476 297 P HA 0.144 nan 4.420 nan 0.000 0.270 297 P C 0.055 177.202 177.300 -0.256 0.000 1.227 297 P CA 0.058 62.930 63.100 -0.379 0.000 0.788 297 P CB 0.299 31.596 31.700 -0.672 0.000 0.926 298 T N -1.341 113.103 114.554 -0.184 0.000 2.925 298 T HA 0.257 4.607 4.350 0.000 0.000 0.285 298 T C 0.925 175.549 174.700 -0.126 0.000 1.021 298 T CA -0.763 61.260 62.100 -0.128 0.000 1.042 298 T CB 0.669 69.484 68.868 -0.088 0.000 1.037 298 T HN 0.147 nan 8.240 nan 0.000 0.481 299 L N 1.863 123.023 121.223 -0.104 0.000 2.089 299 L HA -0.028 4.312 4.340 0.000 0.000 0.213 299 L C 2.651 179.468 176.870 -0.089 0.000 1.079 299 L CA 2.568 57.352 54.840 -0.092 0.000 0.758 299 L CB -1.263 40.742 42.059 -0.089 0.000 0.891 299 L HN 0.957 nan 8.230 nan 0.000 0.433 300 A N -1.708 121.061 122.820 -0.086 0.000 1.968 300 A HA -0.194 4.126 4.320 0.000 0.000 0.217 300 A C 2.184 179.723 177.584 -0.076 0.000 1.169 300 A CA 1.471 53.464 52.037 -0.074 0.000 0.638 300 A CB -0.417 18.546 19.000 -0.062 0.000 0.812 300 A HN 0.649 nan 8.150 nan 0.000 0.446 301 Q N -0.951 118.795 119.800 -0.090 0.000 2.046 301 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 301 Q C 2.188 178.124 176.000 -0.107 0.000 0.975 301 Q CA 1.593 57.337 55.803 -0.099 0.000 0.836 301 Q CB -0.231 28.432 28.738 -0.126 0.000 0.896 301 Q HN 0.706 nan 8.270 nan 0.000 0.428 302 M N -0.320 119.208 119.600 -0.120 0.000 2.132 302 M HA -0.129 4.351 4.480 0.000 0.000 0.263 302 M C 2.128 178.385 176.300 -0.071 0.000 1.065 302 M CA 1.291 56.536 55.300 -0.091 0.000 1.122 302 M CB -0.251 32.306 32.600 -0.071 0.000 1.365 302 M HN 0.142 nan 8.290 nan 0.000 0.411 303 T N -0.131 114.377 114.554 -0.077 0.000 2.788 303 T HA -0.165 4.185 4.350 0.000 0.000 0.268 303 T C 1.322 175.962 174.700 -0.101 0.000 1.044 303 T CA 1.703 63.753 62.100 -0.083 0.000 1.139 303 T CB -0.337 68.485 68.868 -0.076 0.000 0.867 303 T HN 0.372 nan 8.240 nan 0.000 0.454 304 D N 0.702 121.049 120.400 -0.088 0.000 2.097 304 D HA -0.065 4.575 4.640 0.000 0.000 0.197 304 D C 2.178 178.415 176.300 -0.105 0.000 0.984 304 D CA 1.019 54.967 54.000 -0.086 0.000 0.826 304 D CB -0.087 40.677 40.800 -0.060 0.000 0.973 304 D HN 0.077 nan 8.370 nan 0.000 0.460 305 K N 0.419 120.765 120.400 -0.091 0.000 2.057 305 K HA 0.028 4.348 4.320 0.000 0.000 0.207 305 K C 1.814 178.341 176.600 -0.121 0.000 1.049 305 K CA 1.409 57.643 56.287 -0.087 0.000 0.931 305 K CB -0.726 31.739 32.500 -0.058 0.000 0.714 305 K HN 0.116 nan 8.250 nan 0.000 0.440 306 A N 1.030 123.774 122.820 -0.127 0.000 1.851 306 A HA -0.177 4.143 4.320 0.000 0.000 0.216 306 A C 2.254 179.651 177.584 -0.311 0.000 1.195 306 A CA 2.049 53.986 52.037 -0.167 0.000 0.622 306 A CB -0.919 18.004 19.000 -0.128 0.000 0.831 306 A HN 0.345 nan 8.150 nan 0.000 0.444 307 I N -0.467 119.885 120.570 -0.363 0.000 2.248 307 I HA -0.304 3.866 4.170 0.000 0.000 0.248 307 I C 2.613 178.394 176.117 -0.560 0.000 1.107 307 I CA 1.904 62.828 61.300 -0.625 0.000 1.373 307 I CB -0.459 37.210 38.000 -0.553 0.000 1.055 307 I HN 0.601 nan 8.210 nan 0.000 0.418 308 E N 1.529 121.544 120.200 -0.309 0.000 2.017 308 E HA -0.219 4.131 4.350 0.000 0.000 0.193 308 E C 2.400 178.879 176.600 -0.200 0.000 0.997 308 E CA 1.351 57.633 56.400 -0.196 0.000 0.804 308 E CB -0.039 29.595 29.700 -0.112 0.000 0.757 308 E HN 0.457 nan 8.360 nan 0.000 0.448 309 L N 0.690 121.797 121.223 -0.193 0.000 2.046 309 L HA -0.188 4.152 4.340 0.000 0.000 0.208 309 L C 2.701 179.447 176.870 -0.206 0.000 1.077 309 L CA 0.829 55.575 54.840 -0.156 0.000 0.747 309 L CB -0.418 41.572 42.059 -0.114 0.000 0.896 309 L HN 0.234 nan 8.230 nan 0.000 0.432 310 L N -0.279 120.733 121.223 -0.351 0.000 2.093 310 L HA -0.143 4.197 4.340 0.000 0.000 0.208 310 L C 2.703 179.279 176.870 -0.490 0.000 1.085 310 L CA 1.366 55.939 54.840 -0.444 0.000 0.755 310 L CB -0.688 40.946 42.059 -0.708 0.000 0.904 310 L HN 0.379 nan 8.230 nan 0.000 0.435 311 S N -0.726 114.592 115.700 -0.637 0.000 2.595 311 S HA -0.120 4.350 4.470 0.000 0.000 0.235 311 S C 1.619 176.215 174.600 -0.008 0.000 0.974 311 S CA 0.596 58.646 58.200 -0.250 0.000 0.942 311 S CB -0.332 62.782 63.200 -0.143 0.000 0.766 311 S HN 0.412 nan 8.310 nan 0.000 0.536 312 K N 1.316 121.683 120.400 -0.054 0.000 2.418 312 K HA 0.123 4.443 4.320 0.000 0.000 0.195 312 K C 0.579 177.198 176.600 0.032 0.000 1.035 312 K CA 0.010 56.297 56.287 -0.001 0.000 1.003 312 K CB -0.061 32.425 32.500 -0.024 0.000 0.793 312 K HN 0.358 nan 8.250 nan 0.000 0.494 313 N N 2.008 120.738 118.700 0.050 0.000 2.430 313 N HA -0.038 4.702 4.740 0.000 0.000 0.265 313 N C 0.320 175.896 175.510 0.111 0.000 1.100 313 N CA 0.311 53.407 53.050 0.078 0.000 0.961 313 N CB 1.053 39.596 38.487 0.095 0.000 1.075 313 N HN 0.054 nan 8.380 nan 0.000 0.478 314 E N 2.716 122.965 120.200 0.082 0.000 2.409 314 E HA -0.123 4.227 4.350 0.000 0.000 0.198 314 E C 0.565 177.214 176.600 0.082 0.000 1.024 314 E CA 0.906 57.355 56.400 0.081 0.000 0.861 314 E CB 0.399 30.133 29.700 0.057 0.000 0.788 314 E HN 0.499 nan 8.360 nan 0.000 0.521 315 K N -0.359 120.090 120.400 0.082 0.000 2.186 315 K HA 0.076 4.397 4.320 0.000 0.000 0.202 315 K C 0.931 177.583 176.600 0.087 0.000 1.052 315 K CA 0.738 57.067 56.287 0.070 0.000 0.965 315 K CB 0.361 32.896 32.500 0.060 0.000 0.746 315 K HN 0.199 nan 8.250 nan 0.000 0.457 316 G N -0.605 108.279 108.800 0.141 0.000 2.316 316 G HA2 0.204 4.164 3.960 0.000 0.000 0.349 316 G HA3 0.204 4.164 3.960 0.000 0.000 0.349 316 G C -1.394 173.675 174.900 0.281 0.000 1.274 316 G CA -0.608 44.596 45.100 0.174 0.000 1.018 316 G HN 0.218 nan 8.290 nan 0.000 0.486 317 F N -2.363 117.631 119.950 0.073 0.000 2.711 317 F HA 0.877 5.404 4.527 0.000 0.000 0.313 317 F C -1.410 174.465 175.800 0.126 0.000 1.141 317 F CA -1.735 56.310 58.000 0.075 0.000 0.941 317 F CB 1.777 40.786 39.000 0.015 0.000 1.349 317 F HN 1.028 nan 8.300 nan 0.000 0.464 318 F N 3.167 123.201 119.950 0.139 0.000 2.561 318 F HA 0.813 5.340 4.527 0.000 0.000 0.313 318 F C -2.300 173.602 175.800 0.170 0.000 1.126 318 F CA -1.124 56.896 58.000 0.034 0.000 0.918 318 F CB 1.917 40.924 39.000 0.012 0.000 1.199 318 F HN 0.749 nan 8.300 nan 0.000 0.444 319 L N 5.700 126.511 121.223 -0.687 0.000 2.436 319 L HA 0.519 4.859 4.340 0.000 0.000 0.268 319 L C -1.651 174.805 176.870 -0.690 0.000 0.974 319 L CA -0.203 54.369 54.840 -0.446 0.000 0.826 319 L CB 2.127 44.155 42.059 -0.051 0.000 1.291 319 L HN 0.766 nan 8.230 nan 0.000 0.406 320 Q N 3.803 123.349 119.800 -0.424 0.000 2.333 320 Q HA 0.710 5.050 4.340 0.000 0.000 0.268 320 Q C -1.897 174.050 176.000 -0.088 0.000 1.007 320 Q CA -0.726 54.938 55.803 -0.232 0.000 0.810 320 Q CB 1.982 30.725 28.738 0.009 0.000 1.264 320 Q HN 0.632 nan 8.270 nan 0.000 0.452 321 V N 3.380 123.241 119.914 -0.089 0.000 2.513 321 V HA 0.485 4.605 4.120 0.000 0.000 0.299 321 V C -0.498 175.571 176.094 -0.041 0.000 1.035 321 V CA -0.708 61.557 62.300 -0.057 0.000 0.889 321 V CB 1.682 33.457 31.823 -0.080 0.000 0.988 321 V HN 0.783 nan 8.190 nan 0.000 0.440 322 E N 2.441 122.635 120.200 -0.010 0.000 2.224 322 E HA 0.550 4.900 4.350 0.000 0.000 0.265 322 E C -0.224 176.361 176.600 -0.024 0.000 0.878 322 E CA -0.625 55.776 56.400 0.001 0.000 0.759 322 E CB 2.033 31.782 29.700 0.080 0.000 1.164 322 E HN 0.878 nan 8.360 nan 0.000 0.414 323 G N 2.977 111.742 108.800 -0.058 0.000 2.696 323 G HA2 0.397 4.357 3.960 0.000 0.000 0.329 323 G HA3 0.397 4.357 3.960 0.000 0.000 0.329 323 G C 0.590 175.453 174.900 -0.061 0.000 0.973 323 G CA 0.291 45.342 45.100 -0.082 0.000 1.257 323 G HN 0.557 nan 8.290 nan 0.000 0.456 324 A N 2.329 125.124 122.820 -0.042 0.000 1.840 324 A HA 0.019 4.339 4.320 0.000 0.000 0.214 324 A C 2.478 180.029 177.584 -0.054 0.000 1.198 324 A CA 1.753 53.766 52.037 -0.041 0.000 0.608 324 A CB -0.407 18.547 19.000 -0.078 0.000 0.839 324 A HN 0.499 nan 8.150 nan 0.000 0.443 325 S N 0.117 115.778 115.700 -0.065 0.000 2.584 325 S HA -0.014 4.456 4.470 0.000 0.000 0.240 325 S C 1.483 176.048 174.600 -0.058 0.000 0.975 325 S CA 0.733 58.901 58.200 -0.053 0.000 0.949 325 S CB -0.637 62.529 63.200 -0.056 0.000 0.761 325 S HN 0.504 nan 8.310 nan 0.000 0.536 326 I N 1.352 121.875 120.570 -0.078 0.000 2.179 326 I HA -0.227 3.943 4.170 0.000 0.000 0.242 326 I C 2.393 178.469 176.117 -0.069 0.000 1.088 326 I CA 1.560 62.801 61.300 -0.098 0.000 1.357 326 I CB -0.400 37.531 38.000 -0.116 0.000 1.051 326 I HN 0.266 nan 8.210 nan 0.000 0.409 327 D N 1.093 121.491 120.400 -0.003 0.000 2.097 327 D HA -0.183 4.457 4.640 0.000 0.000 0.197 327 D C 2.172 178.583 176.300 0.184 0.000 0.984 327 D CA 1.421 55.490 54.000 0.115 0.000 0.826 327 D CB 0.121 41.034 40.800 0.188 0.000 0.973 327 D HN 0.172 nan 8.370 nan 0.000 0.460 328 K N -0.365 120.143 120.400 0.180 0.000 2.097 328 K HA -0.117 4.203 4.320 0.000 0.000 0.206 328 K C 2.206 178.874 176.600 0.113 0.000 1.049 328 K CA 0.792 57.210 56.287 0.217 0.000 0.933 328 K CB -0.059 32.499 32.500 0.097 0.000 0.717 328 K HN 0.243 nan 8.250 nan 0.000 0.442 329 Q N 0.637 120.440 119.800 0.005 0.000 2.187 329 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 329 Q C 1.791 177.716 176.000 -0.125 0.000 0.957 329 Q CA 0.831 56.603 55.803 -0.051 0.000 0.857 329 Q CB -0.318 28.383 28.738 -0.062 0.000 0.929 329 Q HN 0.306 nan 8.270 nan 0.000 0.453 330 N N 0.295 118.877 118.700 -0.196 0.000 2.188 330 N HA -0.153 4.587 4.740 0.000 0.000 0.184 330 N C 1.561 176.807 175.510 -0.440 0.000 1.018 330 N CA 0.911 53.730 53.050 -0.385 0.000 0.858 330 N CB 0.077 38.101 38.487 -0.772 0.000 0.989 330 N HN 0.327 nan 8.380 nan 0.000 0.426 331 H N 0.157 119.132 119.070 -0.158 0.000 2.357 331 H HA 0.083 4.639 4.556 0.000 0.000 0.301 331 H C 1.536 176.824 175.328 -0.067 0.000 1.082 331 H CA 1.322 57.415 56.048 0.075 0.000 1.342 331 H CB -0.220 29.663 29.762 0.202 0.000 1.389 331 H HN 0.267 nan 8.280 nan 0.000 0.511 332 A N 0.531 123.363 122.820 0.020 0.000 2.209 332 A HA 0.278 4.598 4.320 0.000 0.000 0.212 332 A C 1.503 178.952 177.584 -0.224 0.000 1.158 332 A CA 0.980 52.977 52.037 -0.068 0.000 0.742 332 A CB -0.426 18.550 19.000 -0.039 0.000 0.790 332 A HN 0.480 nan 8.150 nan 0.000 0.472 333 A N -1.052 121.469 122.820 -0.499 0.000 2.846 333 A HA -0.215 4.105 4.320 0.000 0.000 0.287 333 A C 0.117 177.381 177.584 -0.534 0.000 1.469 333 A CA 1.050 52.478 52.037 -1.015 0.000 0.757 333 A CB -2.506 16.109 19.000 -0.641 0.000 1.033 333 A HN 0.795 nan 8.150 nan 0.000 0.516 334 N N -0.627 117.887 118.700 -0.311 0.000 2.746 334 N HA 0.539 5.279 4.740 0.000 0.000 0.250 334 N C -1.587 173.929 175.510 0.010 0.000 1.146 334 N CA -1.851 51.147 53.050 -0.086 0.000 0.828 334 N CB 1.150 39.601 38.487 -0.061 0.000 1.158 334 N HN 0.041 nan 8.380 nan 0.000 0.519 335 P HA -0.234 nan 4.420 nan 0.000 0.217 335 P C 0.850 178.163 177.300 0.021 0.000 1.158 335 P CA 1.147 64.318 63.100 0.118 0.000 0.887 335 P CB 0.253 32.033 31.700 0.133 0.000 0.792 336 c N -1.365 117.256 118.600 0.034 0.000 2.432 336 c HA -0.039 4.531 4.570 0.000 0.000 0.277 336 c C 2.958 177.092 174.090 0.073 0.000 1.249 336 c CA 1.599 57.980 56.329 0.087 0.000 1.725 336 c CB -1.980 40.610 42.510 0.133 0.000 2.028 336 c HN 0.319 nan 8.230 nan 0.000 0.477 337 G N -0.893 107.921 108.800 0.024 0.000 2.402 337 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 337 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 337 G C 1.544 176.373 174.900 -0.119 0.000 1.162 337 G CA 0.883 45.965 45.100 -0.031 0.000 0.777 337 G HN 0.671 nan 8.290 nan 0.000 0.539 338 Q N -0.075 119.670 119.800 -0.091 0.000 2.014 338 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 338 Q C 2.582 178.473 176.000 -0.182 0.000 0.993 338 Q CA 1.601 57.337 55.803 -0.112 0.000 0.850 338 Q CB -0.247 28.463 28.738 -0.046 0.000 0.916 338 Q HN 0.545 nan 8.270 nan 0.000 0.417 339 I N 0.174 120.628 120.570 -0.194 0.000 2.286 339 I HA -0.187 3.983 4.170 0.000 0.000 0.248 339 I C 2.340 178.095 176.117 -0.603 0.000 1.115 339 I CA 1.031 62.166 61.300 -0.274 0.000 1.392 339 I CB -0.568 37.311 38.000 -0.201 0.000 1.065 339 I HN 0.384 nan 8.210 nan 0.000 0.418 340 G N 0.281 108.531 108.800 -0.917 0.000 2.432 340 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 340 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 340 G C 1.558 175.977 174.900 -0.801 0.000 1.135 340 G CA 0.484 44.626 45.100 -1.597 0.000 0.767 340 G HN 0.273 nan 8.290 nan 0.000 0.550 341 E N 0.442 120.353 120.200 -0.481 0.000 2.152 341 E HA -0.050 4.300 4.350 0.000 0.000 0.192 341 E C 2.733 179.159 176.600 -0.291 0.000 0.983 341 E CA 1.082 57.294 56.400 -0.313 0.000 0.818 341 E CB -0.528 29.044 29.700 -0.213 0.000 0.758 341 E HN 0.353 nan 8.360 nan 0.000 0.467 342 T N 0.844 115.216 114.554 -0.304 0.000 2.904 342 T HA -0.043 4.307 4.350 0.000 0.000 0.267 342 T C 2.127 176.616 174.700 -0.352 0.000 1.059 342 T CA 0.675 62.594 62.100 -0.303 0.000 1.137 342 T CB -0.066 68.648 68.868 -0.257 0.000 0.879 342 T HN -0.041 nan 8.240 nan 0.000 0.467 343 V N 1.903 121.631 119.914 -0.310 0.000 2.427 343 V HA -0.140 3.980 4.120 0.000 0.000 0.248 343 V C 2.446 178.424 176.094 -0.194 0.000 1.051 343 V CA 1.750 63.938 62.300 -0.186 0.000 1.048 343 V CB -0.500 31.203 31.823 -0.200 0.000 0.666 343 V HN 0.444 nan 8.190 nan 0.000 0.456 344 D N 0.052 120.301 120.400 -0.251 0.000 2.097 344 D HA -0.190 4.450 4.640 0.000 0.000 0.195 344 D C 1.966 178.166 176.300 -0.167 0.000 0.989 344 D CA 1.436 55.323 54.000 -0.187 0.000 0.827 344 D CB -0.155 40.526 40.800 -0.199 0.000 0.966 344 D HN 0.304 nan 8.370 nan 0.000 0.456 345 L N 0.536 121.637 121.223 -0.203 0.000 2.083 345 L HA -0.082 4.258 4.340 0.000 0.000 0.209 345 L C 1.743 178.489 176.870 -0.206 0.000 1.083 345 L CA 2.061 56.784 54.840 -0.196 0.000 0.752 345 L CB -0.970 40.959 42.059 -0.217 0.000 0.899 345 L HN 0.023 nan 8.230 nan 0.000 0.433 346 D N -0.518 119.722 120.400 -0.266 0.000 2.133 346 D HA -0.262 4.379 4.640 0.000 0.000 0.195 346 D C 1.945 178.164 176.300 -0.135 0.000 0.997 346 D CA 1.839 55.687 54.000 -0.254 0.000 0.840 346 D CB -0.050 40.573 40.800 -0.295 0.000 0.947 346 D HN 0.587 nan 8.370 nan 0.000 0.452 347 E N -0.171 119.970 120.200 -0.098 0.000 2.118 347 E HA -0.177 4.173 4.350 0.000 0.000 0.195 347 E C 2.162 178.721 176.600 -0.068 0.000 0.992 347 E CA 0.957 57.320 56.400 -0.061 0.000 0.804 347 E CB -0.197 29.476 29.700 -0.046 0.000 0.741 347 E HN 0.415 nan 8.360 nan 0.000 0.458 348 A N 0.993 123.760 122.820 -0.089 0.000 1.898 348 A HA -0.121 4.199 4.320 0.000 0.000 0.216 348 A C 2.515 180.053 177.584 -0.076 0.000 1.181 348 A CA 1.034 53.021 52.037 -0.082 0.000 0.620 348 A CB -0.586 18.357 19.000 -0.095 0.000 0.819 348 A HN 0.113 nan 8.150 nan 0.000 0.442 349 V N 0.071 119.926 119.914 -0.098 0.000 2.407 349 V HA -0.327 3.793 4.120 0.000 0.000 0.248 349 V C 2.625 178.681 176.094 -0.064 0.000 1.055 349 V CA 2.247 64.493 62.300 -0.090 0.000 1.049 349 V CB -0.952 30.794 31.823 -0.129 0.000 0.662 349 V HN 0.629 nan 8.190 nan 0.000 0.455 350 Q N -0.495 119.266 119.800 -0.065 0.000 2.050 350 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 350 Q C 2.559 178.549 176.000 -0.017 0.000 0.980 350 Q CA 1.261 57.037 55.803 -0.046 0.000 0.840 350 Q CB -0.218 28.495 28.738 -0.040 0.000 0.898 350 Q HN 0.498 nan 8.270 nan 0.000 0.424 351 R N 0.232 120.723 120.500 -0.015 0.000 2.127 351 R HA -0.096 4.244 4.340 0.000 0.000 0.238 351 R C 2.037 178.367 176.300 0.051 0.000 1.134 351 R CA 1.279 57.385 56.100 0.010 0.000 0.975 351 R CB -0.797 29.495 30.300 -0.015 0.000 0.865 351 R HN 0.274 nan 8.270 nan 0.000 0.447 352 A N 1.049 123.890 122.820 0.034 0.000 1.854 352 A HA -0.095 4.226 4.320 0.000 0.000 0.214 352 A C 2.179 179.847 177.584 0.141 0.000 1.192 352 A CA 0.868 52.953 52.037 0.080 0.000 0.611 352 A CB -0.421 18.595 19.000 0.027 0.000 0.832 352 A HN 0.098 nan 8.150 nan 0.000 0.442 353 L N 0.191 121.448 121.223 0.056 0.000 2.046 353 L HA -0.146 4.194 4.340 0.000 0.000 0.208 353 L C 2.330 179.206 176.870 0.010 0.000 1.077 353 L CA 2.035 56.877 54.840 0.003 0.000 0.747 353 L CB -1.132 40.869 42.059 -0.096 0.000 0.896 353 L HN 0.507 nan 8.230 nan 0.000 0.432 354 E N -1.548 118.673 120.200 0.035 0.000 2.085 354 E HA -0.294 4.056 4.350 0.000 0.000 0.194 354 E C 2.067 178.716 176.600 0.082 0.000 0.994 354 E CA 1.643 58.066 56.400 0.038 0.000 0.801 354 E CB -0.290 29.438 29.700 0.046 0.000 0.743 354 E HN 0.443 nan 8.360 nan 0.000 0.453 355 F N 1.180 121.146 119.950 0.027 0.000 2.084 355 F HA -0.097 4.430 4.527 0.000 0.000 0.296 355 F C 2.207 178.059 175.800 0.087 0.000 1.111 355 F CA 1.358 59.394 58.000 0.059 0.000 1.224 355 F CB -0.432 38.617 39.000 0.082 0.000 0.991 355 F HN -0.040 nan 8.300 nan 0.000 0.471 356 A N 0.699 123.640 122.820 0.202 0.000 1.892 356 A HA -0.272 4.048 4.320 0.000 0.000 0.218 356 A C 2.247 179.888 177.584 0.094 0.000 1.188 356 A CA 2.284 54.420 52.037 0.166 0.000 0.631 356 A CB -0.850 18.359 19.000 0.348 0.000 0.822 356 A HN 0.522 nan 8.150 nan 0.000 0.447 357 K N -0.589 119.847 120.400 0.060 0.000 2.026 357 K HA -0.146 4.174 4.320 0.000 0.000 0.208 357 K C 2.295 178.879 176.600 -0.026 0.000 1.048 357 K CA 1.560 57.870 56.287 0.038 0.000 0.929 357 K CB -0.159 32.297 32.500 -0.073 0.000 0.713 357 K HN 0.526 nan 8.250 nan 0.000 0.439 358 K N 1.275 121.613 120.400 -0.102 0.000 1.985 358 K HA -0.200 4.120 4.320 0.000 0.000 0.210 358 K C 2.202 178.692 176.600 -0.183 0.000 1.047 358 K CA 1.403 57.613 56.287 -0.129 0.000 0.932 358 K CB 0.005 32.423 32.500 -0.136 0.000 0.716 358 K HN 0.038 nan 8.250 nan 0.000 0.439 359 E N -0.332 119.645 120.200 -0.371 0.000 2.023 359 E HA -0.189 4.161 4.350 0.000 0.000 0.196 359 E C 1.258 177.761 176.600 -0.161 0.000 1.003 359 E CA 2.012 58.196 56.400 -0.360 0.000 0.809 359 E CB -0.091 29.171 29.700 -0.731 0.000 0.755 359 E HN 0.654 nan 8.360 nan 0.000 0.449 360 G N 0.236 108.969 108.800 -0.111 0.000 2.213 360 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 360 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 360 G C 0.825 175.701 174.900 -0.039 0.000 0.991 360 G CA 0.501 45.580 45.100 -0.036 0.000 0.629 360 G HN 0.413 nan 8.290 nan 0.000 0.517 361 N N 0.137 118.814 118.700 -0.038 0.000 2.177 361 N HA 0.264 5.004 4.740 0.000 0.000 0.218 361 N C 0.046 175.545 175.510 -0.018 0.000 1.182 361 N CA 0.350 53.385 53.050 -0.025 0.000 0.882 361 N CB 0.861 39.344 38.487 -0.007 0.000 1.052 361 N HN 0.300 nan 8.380 nan 0.000 0.519 362 T N 1.140 115.698 114.554 0.007 0.000 2.909 362 T HA 0.341 4.691 4.350 0.000 0.000 0.289 362 T C -0.579 174.122 174.700 0.002 0.000 1.005 362 T CA -0.314 61.811 62.100 0.040 0.000 1.084 362 T CB 1.557 70.552 68.868 0.212 0.000 0.975 362 T HN -0.040 nan 8.240 nan 0.000 0.509 363 L N 4.003 125.215 121.223 -0.018 0.000 2.313 363 L HA 0.708 5.049 4.340 0.000 0.000 0.283 363 L C -1.143 175.733 176.870 0.009 0.000 1.013 363 L CA -0.517 54.307 54.840 -0.026 0.000 0.816 363 L CB 1.276 43.317 42.059 -0.030 0.000 1.236 363 L HN 0.429 nan 8.230 nan 0.000 0.419 364 V N 6.496 126.444 119.914 0.057 0.000 2.495 364 V HA 0.567 4.687 4.120 0.000 0.000 0.298 364 V C -0.221 175.885 176.094 0.020 0.000 1.031 364 V CA -0.363 61.969 62.300 0.054 0.000 0.871 364 V CB 1.672 33.570 31.823 0.126 0.000 0.988 364 V HN 0.663 nan 8.190 nan 0.000 0.432 365 I N 4.431 124.979 120.570 -0.036 0.000 2.498 365 I HA 0.613 4.783 4.170 0.000 0.000 0.290 365 I C -0.756 175.290 176.117 -0.117 0.000 1.032 365 I CA -0.625 60.634 61.300 -0.068 0.000 1.073 365 I CB 2.310 40.263 38.000 -0.077 0.000 1.251 365 I HN 0.290 nan 8.210 nan 0.000 0.426 366 V N 4.629 124.464 119.914 -0.133 0.000 2.531 366 V HA 0.808 4.928 4.120 0.000 0.000 0.301 366 V C -0.193 175.769 176.094 -0.219 0.000 1.034 366 V CA -0.242 61.956 62.300 -0.171 0.000 0.865 366 V CB 1.863 33.599 31.823 -0.145 0.000 0.995 366 V HN 0.892 nan 8.190 nan 0.000 0.424 367 T N 2.643 117.037 114.554 -0.267 0.000 2.661 367 T HA 0.805 5.155 4.350 0.000 0.000 0.305 367 T C -1.599 172.927 174.700 -0.290 0.000 1.535 367 T CA 0.393 62.304 62.100 -0.315 0.000 1.000 367 T CB 1.683 70.280 68.868 -0.452 0.000 1.811 367 T HN 1.203 nan 8.240 nan 0.000 0.471 368 A N 0.467 123.127 122.820 -0.266 0.000 2.423 368 A HA 0.684 5.004 4.320 0.000 0.000 0.304 368 A C 0.362 177.871 177.584 -0.124 0.000 1.104 368 A CA 0.061 51.964 52.037 -0.223 0.000 0.757 368 A CB 1.339 20.203 19.000 -0.227 0.000 1.313 368 A HN 0.880 nan 8.150 nan 0.000 0.423 369 D N -0.476 119.862 120.400 -0.104 0.000 2.277 369 D HA 0.138 4.778 4.640 0.000 0.000 0.208 369 D C 0.456 176.735 176.300 -0.035 0.000 0.962 369 D CA 1.828 55.946 54.000 0.197 0.000 0.865 369 D CB -0.292 40.786 40.800 0.464 0.000 0.939 369 D HN 0.832 nan 8.370 nan 0.000 0.510 370 H N -2.998 115.933 119.070 -0.231 0.000 2.904 370 H HA 0.687 5.243 4.556 0.000 0.000 0.290 370 H C -1.439 173.732 175.328 -0.262 0.000 1.437 370 H CA -0.904 54.814 56.048 -0.550 0.000 1.147 370 H CB 0.554 30.157 29.762 -0.265 0.000 1.824 370 H HN 0.046 nan 8.280 nan 0.000 0.505 371 A N 0.374 123.234 122.820 0.066 0.000 2.257 371 A HA 0.586 4.907 4.320 0.000 0.000 0.289 371 A C -0.512 177.224 177.584 0.254 0.000 1.095 371 A CA -0.152 51.974 52.037 0.149 0.000 0.836 371 A CB 0.533 19.666 19.000 0.222 0.000 1.111 371 A HN 0.774 nan 8.150 nan 0.000 0.497 372 H N -1.660 117.465 119.070 0.092 0.000 3.220 372 H HA 0.659 5.215 4.556 0.000 0.000 0.299 372 H C 1.160 176.548 175.328 0.101 0.000 1.604 372 H CA 0.170 56.266 56.048 0.081 0.000 1.260 372 H CB 1.576 31.318 29.762 -0.032 0.000 1.846 372 H HN 0.598 nan 8.280 nan 0.000 0.632 373 A N 0.252 123.363 122.820 0.485 0.000 1.872 373 A HA -0.022 4.298 4.320 0.000 0.000 0.214 373 A C 0.881 178.536 177.584 0.119 0.000 1.187 373 A CA 1.083 53.302 52.037 0.303 0.000 0.614 373 A CB -0.947 18.289 19.000 0.392 0.000 0.826 373 A HN 0.610 nan 8.150 nan 0.000 0.442 374 S N 0.410 116.116 115.700 0.010 0.000 2.626 374 S HA 0.153 4.623 4.470 0.000 0.000 0.303 374 S C -0.242 174.235 174.600 -0.205 0.000 1.256 374 S CA 0.091 58.097 58.200 -0.323 0.000 1.069 374 S CB 0.039 63.068 63.200 -0.285 0.000 0.807 374 S HN 0.521 nan 8.310 nan 0.000 0.500 375 Q N 2.203 121.839 119.800 -0.272 0.000 2.372 375 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 375 Q C -0.910 175.012 176.000 -0.129 0.000 1.078 375 Q CA -0.660 55.062 55.803 -0.134 0.000 0.806 375 Q CB 2.174 30.866 28.738 -0.076 0.000 1.332 375 Q HN 0.776 nan 8.270 nan 0.000 0.435 376 I N 2.992 123.524 120.570 -0.064 0.000 2.304 376 I HA 0.274 4.444 4.170 0.000 0.000 0.291 376 I C -0.015 176.090 176.117 -0.019 0.000 1.018 376 I CA -0.683 60.596 61.300 -0.036 0.000 1.260 376 I CB 0.752 38.747 38.000 -0.008 0.000 1.390 376 I HN 0.282 nan 8.210 nan 0.000 0.475 377 V N 3.119 123.023 119.914 -0.016 0.000 3.046 377 V HA 0.841 4.961 4.120 0.000 0.000 0.316 377 V C 0.436 176.533 176.094 0.005 0.000 1.104 377 V CA -1.112 61.186 62.300 -0.003 0.000 1.006 377 V CB 1.544 33.367 31.823 -0.000 0.000 1.058 377 V HN 0.741 nan 8.190 nan 0.000 0.440 378 A N 2.309 125.133 122.820 0.007 0.000 2.561 378 A HA 0.405 4.725 4.320 0.000 0.000 0.234 378 A C -1.241 176.347 177.584 0.007 0.000 1.055 378 A CA -0.279 51.762 52.037 0.006 0.000 0.756 378 A CB -0.570 18.434 19.000 0.005 0.000 0.986 378 A HN 0.863 nan 8.150 nan 0.000 0.505 379 P HA -0.151 nan 4.420 nan 0.000 0.219 379 P C 0.560 177.859 177.300 -0.002 0.000 1.146 379 P CA 1.641 64.744 63.100 0.005 0.000 0.808 379 P CB 0.091 31.794 31.700 0.004 0.000 0.779 380 D N -2.791 117.605 120.400 -0.006 0.000 2.325 380 D HA -0.003 4.637 4.640 0.000 0.000 0.225 380 D C -0.227 176.063 176.300 -0.018 0.000 1.096 380 D CA 0.157 54.147 54.000 -0.017 0.000 0.844 380 D CB -0.675 40.115 40.800 -0.017 0.000 0.925 380 D HN 0.029 nan 8.370 nan 0.000 0.513 381 T N 1.593 116.146 114.554 -0.003 0.000 2.829 381 T HA -0.017 4.333 4.350 0.000 0.000 0.293 381 T C 0.318 175.025 174.700 0.012 0.000 0.970 381 T CA 0.106 62.212 62.100 0.010 0.000 1.168 381 T CB 1.202 70.083 68.868 0.022 0.000 0.911 381 T HN 0.067 nan 8.240 nan 0.000 0.535 382 K N 2.934 123.344 120.400 0.016 0.000 2.229 382 K HA 0.492 4.812 4.320 0.000 0.000 0.247 382 K C -0.060 176.620 176.600 0.134 0.000 1.117 382 K CA -0.457 55.847 56.287 0.030 0.000 1.036 382 K CB 0.074 32.566 32.500 -0.014 0.000 1.654 382 K HN 0.714 nan 8.250 nan 0.000 0.405 383 A N 3.231 126.150 122.820 0.164 0.000 2.302 383 A HA 0.393 4.713 4.320 0.000 0.000 0.285 383 A C -1.655 176.073 177.584 0.239 0.000 1.105 383 A CA -1.259 50.878 52.037 0.166 0.000 0.816 383 A CB 0.387 19.465 19.000 0.130 0.000 1.067 383 A HN 0.552 nan 8.150 nan 0.000 0.489 384 P HA 0.069 nan 4.420 nan 0.000 0.235 384 P C 0.895 178.312 177.300 0.196 0.000 1.177 384 P CA 1.163 64.410 63.100 0.245 0.000 0.785 384 P CB 0.383 32.161 31.700 0.131 0.000 0.885 385 G N 0.567 109.481 108.800 0.191 0.000 2.882 385 G HA2 0.496 4.456 3.960 0.000 0.000 0.164 385 G HA3 0.496 4.456 3.960 0.000 0.000 0.164 385 G C -0.631 174.406 174.900 0.228 0.000 1.429 385 G CA -0.579 44.623 45.100 0.169 0.000 1.059 385 G HN 0.040 nan 8.290 nan 0.000 0.581 386 L N 1.820 123.177 121.223 0.224 0.000 2.262 386 L HA 0.401 4.741 4.340 0.000 0.000 0.288 386 L C 0.118 177.153 176.870 0.276 0.000 1.035 386 L CA -0.626 54.356 54.840 0.238 0.000 0.820 386 L CB 1.101 43.278 42.059 0.197 0.000 1.204 386 L HN 0.570 nan 8.230 nan 0.000 0.424 387 T N 0.584 115.257 114.554 0.200 0.000 2.940 387 T HA 0.660 5.010 4.350 0.000 0.000 0.288 387 T C -0.607 174.179 174.700 0.143 0.000 1.033 387 T CA -0.827 61.366 62.100 0.155 0.000 1.033 387 T CB 2.517 71.450 68.868 0.109 0.000 1.079 387 T HN 0.596 nan 8.240 nan 0.000 0.496 388 Q N 0.393 120.266 119.800 0.122 0.000 2.364 388 Q HA 0.566 4.907 4.340 0.000 0.000 0.257 388 Q C -1.895 174.159 176.000 0.089 0.000 0.956 388 Q CA -0.880 54.989 55.803 0.109 0.000 0.924 388 Q CB 1.497 30.317 28.738 0.136 0.000 1.413 388 Q HN 1.124 nan 8.270 nan 0.000 0.418 389 A N 3.902 126.767 122.820 0.075 0.000 2.331 389 A HA 0.723 5.043 4.320 0.000 0.000 0.283 389 A C -1.165 176.475 177.584 0.093 0.000 1.142 389 A CA -0.295 51.784 52.037 0.070 0.000 0.812 389 A CB 0.427 19.456 19.000 0.049 0.000 1.074 389 A HN 0.609 nan 8.150 nan 0.000 0.497 390 L N 1.818 123.113 121.223 0.120 0.000 2.341 390 L HA 0.415 4.755 4.340 0.000 0.000 0.267 390 L C -0.164 176.791 176.870 0.141 0.000 1.009 390 L CA -0.576 54.377 54.840 0.188 0.000 0.819 390 L CB 1.778 44.032 42.059 0.324 0.000 1.323 390 L HN 0.587 nan 8.230 nan 0.000 0.425 391 N N 0.980 119.753 118.700 0.122 0.000 2.469 391 N HA 0.237 4.977 4.740 0.000 0.000 0.239 391 N C -0.123 175.256 175.510 -0.218 0.000 1.053 391 N CA -0.148 52.888 53.050 -0.022 0.000 0.937 391 N CB 1.078 39.546 38.487 -0.033 0.000 1.163 391 N HN 0.775 nan 8.380 nan 0.000 0.509 392 T N -1.243 113.184 114.554 -0.211 0.000 2.689 392 T HA 0.123 4.473 4.350 0.000 0.000 0.308 392 T C 1.304 175.784 174.700 -0.366 0.000 1.021 392 T CA -0.274 61.596 62.100 -0.383 0.000 0.973 392 T CB 1.349 70.130 68.868 -0.144 0.000 1.113 392 T HN 0.303 nan 8.240 nan 0.000 0.522 393 K N -0.289 119.920 120.400 -0.319 0.000 2.288 393 K HA -0.075 4.245 4.320 0.000 0.000 0.201 393 K C 1.001 177.522 176.600 -0.132 0.000 1.048 393 K CA 0.853 57.013 56.287 -0.212 0.000 0.956 393 K CB -0.186 32.220 32.500 -0.157 0.000 0.746 393 K HN 0.525 nan 8.250 nan 0.000 0.461 394 D N -0.139 120.194 120.400 -0.111 0.000 2.363 394 D HA -0.014 4.626 4.640 0.000 0.000 0.220 394 D C 1.002 177.260 176.300 -0.070 0.000 0.994 394 D CA 0.994 54.950 54.000 -0.074 0.000 0.890 394 D CB 0.350 41.117 40.800 -0.056 0.000 0.906 394 D HN 0.471 nan 8.370 nan 0.000 0.530 395 G N 0.462 109.208 108.800 -0.089 0.000 2.148 395 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 395 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 395 G C 0.471 175.338 174.900 -0.055 0.000 0.981 395 G CA 0.393 45.450 45.100 -0.072 0.000 0.670 395 G HN 0.645 nan 8.290 nan 0.000 0.528 396 A N -1.059 121.728 122.820 -0.055 0.000 2.281 396 A HA 0.866 5.186 4.320 0.000 0.000 0.329 396 A C 0.195 177.765 177.584 -0.024 0.000 1.122 396 A CA -0.133 51.884 52.037 -0.033 0.000 0.850 396 A CB 1.891 20.875 19.000 -0.026 0.000 1.207 396 A HN 1.124 nan 8.150 nan 0.000 0.495 397 V N 1.722 121.632 119.914 -0.006 0.000 2.481 397 V HA 0.499 4.619 4.120 0.000 0.000 0.286 397 V C -0.088 176.022 176.094 0.026 0.000 1.042 397 V CA -0.242 62.066 62.300 0.013 0.000 0.928 397 V CB 1.323 33.154 31.823 0.013 0.000 0.986 397 V HN 0.901 nan 8.190 nan 0.000 0.462 398 M N 6.062 125.693 119.600 0.053 0.000 2.253 398 M HA 0.604 5.084 4.480 0.000 0.000 0.314 398 M C -1.632 174.705 176.300 0.061 0.000 1.019 398 M CA -0.465 54.870 55.300 0.059 0.000 0.932 398 M CB 1.758 34.411 32.600 0.090 0.000 1.606 398 M HN 0.402 nan 8.290 nan 0.000 0.430 399 V N 6.261 126.198 119.914 0.037 0.000 2.394 399 V HA 0.473 4.593 4.120 0.000 0.000 0.282 399 V C -0.216 175.881 176.094 0.004 0.000 1.031 399 V CA -0.406 61.912 62.300 0.031 0.000 0.881 399 V CB 1.705 33.543 31.823 0.024 0.000 0.982 399 V HN 0.937 nan 8.190 nan 0.000 0.451 400 M N 3.595 123.191 119.600 -0.006 0.000 2.364 400 M HA 0.495 4.976 4.480 0.000 0.000 0.334 400 M C -0.182 176.032 176.300 -0.144 0.000 1.107 400 M CA -0.010 55.228 55.300 -0.103 0.000 0.988 400 M CB 2.048 34.580 32.600 -0.114 0.000 1.673 400 M HN 0.673 nan 8.290 nan 0.000 0.441 401 S N 2.128 117.670 115.700 -0.263 0.000 2.566 401 S HA 0.690 5.160 4.470 0.000 0.000 0.298 401 S C -1.747 172.613 174.600 -0.400 0.000 1.083 401 S CA -0.457 57.634 58.200 -0.182 0.000 0.978 401 S CB 0.890 64.058 63.200 -0.053 0.000 1.073 401 S HN 0.572 nan 8.310 nan 0.000 0.491 402 Y N 1.520 121.854 120.300 0.056 0.000 2.609 402 Y HA 0.432 4.982 4.550 0.000 0.000 0.350 402 Y C 0.772 176.714 175.900 0.069 0.000 1.050 402 Y CA -0.777 57.357 58.100 0.057 0.000 1.290 402 Y CB 1.561 40.049 38.460 0.046 0.000 1.094 402 Y HN 0.819 nan 8.280 nan 0.000 0.583 403 G N 1.343 110.244 108.800 0.169 0.000 4.757 403 G HA2 0.058 4.018 3.960 0.000 0.000 0.303 403 G HA3 0.058 4.018 3.960 0.000 0.000 0.303 403 G C 0.183 175.153 174.900 0.117 0.000 1.318 403 G CA -0.417 44.765 45.100 0.135 0.000 1.020 403 G HN 0.551 nan 8.290 nan 0.000 0.589 404 N N -1.144 117.638 118.700 0.137 0.000 2.170 404 N HA 0.159 4.899 4.740 0.000 0.000 0.222 404 N C -0.135 175.440 175.510 0.107 0.000 1.218 404 N CA -0.342 52.779 53.050 0.119 0.000 0.889 404 N CB 1.079 39.647 38.487 0.135 0.000 1.083 404 N HN 0.050 nan 8.380 nan 0.000 0.520 405 S N -0.408 115.354 115.700 0.104 0.000 2.592 405 S HA 0.272 4.742 4.470 0.000 0.000 0.275 405 S C -0.475 174.158 174.600 0.055 0.000 1.169 405 S CA -0.530 57.718 58.200 0.080 0.000 0.958 405 S CB 1.089 64.350 63.200 0.101 0.000 1.095 405 S HN 0.170 nan 8.310 nan 0.000 0.471 406 E N 1.916 122.134 120.200 0.030 0.000 2.489 406 E HA 0.058 4.408 4.350 0.000 0.000 0.193 406 E C 0.439 177.041 176.600 0.003 0.000 1.057 406 E CA 0.175 56.577 56.400 0.005 0.000 0.866 406 E CB 0.297 29.991 29.700 -0.010 0.000 0.916 406 E HN 0.626 nan 8.360 nan 0.000 0.500 407 E N 0.715 120.925 120.200 0.017 0.000 2.869 407 E HA 0.026 4.377 4.350 0.000 0.000 0.258 407 E C -0.136 176.473 176.600 0.015 0.000 1.354 407 E CA 0.004 56.411 56.400 0.012 0.000 1.065 407 E CB 0.296 30.006 29.700 0.018 0.000 1.215 407 E HN -0.050 nan 8.360 nan 0.000 0.659 408 D N -0.386 120.019 120.400 0.009 0.000 2.336 408 D HA 0.092 4.732 4.640 0.000 0.000 0.228 408 D C -0.510 175.802 176.300 0.020 0.000 1.120 408 D CA 0.371 54.376 54.000 0.007 0.000 0.839 408 D CB 0.263 41.062 40.800 -0.003 0.000 0.932 408 D HN 0.087 nan 8.370 nan 0.000 0.509 409 S N 0.221 115.949 115.700 0.048 0.000 2.668 409 S HA 0.206 4.676 4.470 0.000 0.000 0.277 409 S C -1.086 173.629 174.600 0.192 0.000 1.170 409 S CA -0.923 57.340 58.200 0.106 0.000 0.994 409 S CB 0.819 64.051 63.200 0.054 0.000 1.051 409 S HN -0.171 nan 8.310 nan 0.000 0.484 410 Q N 2.990 122.946 119.800 0.260 0.000 2.314 410 Q HA 0.328 4.668 4.340 0.000 0.000 0.258 410 Q C 0.025 176.311 176.000 0.477 0.000 0.954 410 Q CA 0.198 56.177 55.803 0.293 0.000 0.890 410 Q CB 0.843 29.708 28.738 0.212 0.000 1.210 410 Q HN 0.696 nan 8.270 nan 0.000 0.410 411 E N 1.215 121.621 120.200 0.343 0.000 2.283 411 E HA 0.204 4.554 4.350 0.000 0.000 0.267 411 E C -0.246 176.512 176.600 0.263 0.000 1.045 411 E CA -0.498 56.071 56.400 0.281 0.000 0.884 411 E CB 0.856 30.640 29.700 0.140 0.000 1.106 411 E HN 0.487 nan 8.360 nan 0.000 0.408 412 H N -0.100 118.872 119.070 -0.164 0.000 2.703 412 H HA 0.143 4.699 4.556 0.000 0.000 0.377 412 H C 0.205 175.542 175.328 0.016 0.000 1.392 412 H CA -0.146 55.753 56.048 -0.248 0.000 1.458 412 H CB 0.708 30.215 29.762 -0.424 0.000 1.529 412 H HN 0.474 nan 8.280 nan 0.000 0.619 413 T N -2.664 112.037 114.554 0.245 0.000 2.896 413 T HA 0.363 4.713 4.350 0.000 0.000 0.297 413 T C 0.848 175.718 174.700 0.283 0.000 1.108 413 T CA -0.587 61.646 62.100 0.222 0.000 1.004 413 T CB 1.611 70.597 68.868 0.195 0.000 1.159 413 T HN 0.644 nan 8.240 nan 0.000 0.499 414 G N 0.275 109.224 108.800 0.249 0.000 3.141 414 G HA2 0.262 4.222 3.960 0.000 0.000 0.218 414 G HA3 0.262 4.222 3.960 0.000 0.000 0.218 414 G C 0.536 175.576 174.900 0.234 0.000 1.170 414 G CA -0.071 45.202 45.100 0.289 0.000 0.769 414 G HN 0.896 nan 8.290 nan 0.000 0.546 415 S N 0.772 116.614 115.700 0.236 0.000 2.549 415 S HA 0.169 4.639 4.470 0.000 0.000 0.286 415 S C 0.942 175.704 174.600 0.270 0.000 1.314 415 S CA -0.501 57.813 58.200 0.189 0.000 1.062 415 S CB 0.297 63.593 63.200 0.159 0.000 0.865 415 S HN 0.618 nan 8.310 nan 0.000 0.498 416 Q N 4.571 124.478 119.800 0.179 0.000 2.395 416 Q HA 0.425 4.765 4.340 0.000 0.000 0.271 416 Q C 0.097 176.259 176.000 0.270 0.000 1.026 416 Q CA -0.303 55.639 55.803 0.232 0.000 0.900 416 Q CB 0.295 29.126 28.738 0.156 0.000 1.266 416 Q HN 0.632 nan 8.270 nan 0.000 0.430 417 L N -1.458 119.961 121.223 0.326 0.000 2.322 417 L HA 0.638 4.978 4.340 0.000 0.000 0.252 417 L C -0.514 176.372 176.870 0.027 0.000 1.055 417 L CA -1.371 53.566 54.840 0.162 0.000 0.849 417 L CB 1.720 43.858 42.059 0.131 0.000 1.446 417 L HN 0.834 nan 8.230 nan 0.000 0.416 418 R N 0.878 121.348 120.500 -0.050 0.000 2.623 418 R HA 0.432 4.772 4.340 0.000 0.000 0.271 418 R C -1.181 174.949 176.300 -0.284 0.000 1.043 418 R CA -0.040 55.989 56.100 -0.119 0.000 1.083 418 R CB 0.547 30.799 30.300 -0.079 0.000 0.974 418 R HN 0.655 nan 8.270 nan 0.000 0.436 419 I N 2.829 123.236 120.570 -0.273 0.000 2.548 419 I HA 0.465 4.635 4.170 0.000 0.000 0.287 419 I C -1.676 174.344 176.117 -0.162 0.000 1.103 419 I CA -0.111 60.981 61.300 -0.347 0.000 1.049 419 I CB 1.934 39.641 38.000 -0.489 0.000 1.232 419 I HN 0.708 nan 8.210 nan 0.000 0.429 420 A N 5.799 128.540 122.820 -0.133 0.000 2.393 420 A HA 1.034 5.354 4.320 0.000 0.000 0.306 420 A C -1.196 176.367 177.584 -0.035 0.000 1.050 420 A CA -0.016 51.986 52.037 -0.059 0.000 0.724 420 A CB 1.542 20.517 19.000 -0.043 0.000 1.248 420 A HN 1.337 nan 8.150 nan 0.000 0.424 421 A N 0.697 123.522 122.820 0.010 0.000 2.566 421 A HA 0.821 5.141 4.320 0.000 0.000 0.292 421 A C -1.696 175.951 177.584 0.105 0.000 1.112 421 A CA -0.463 51.597 52.037 0.038 0.000 0.707 421 A CB 1.287 20.294 19.000 0.011 0.000 1.302 421 A HN 1.883 nan 8.150 nan 0.000 0.409 422 Y N 0.240 120.537 120.300 -0.005 0.000 2.421 422 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 422 Y C 0.193 176.099 175.900 0.009 0.000 0.996 422 Y CA 0.482 58.585 58.100 0.005 0.000 1.046 422 Y CB 1.600 40.064 38.460 0.007 0.000 1.226 422 Y HN 2.187 nan 8.280 nan 0.000 0.445 423 G N 4.477 112.732 108.800 -0.908 0.000 2.331 423 G HA2 -0.004 3.956 3.960 0.000 0.000 0.479 423 G HA3 -0.004 3.956 3.960 0.000 0.000 0.479 423 G C -3.279 171.443 174.900 -0.297 0.000 1.262 423 G CA -1.099 43.608 45.100 -0.655 0.000 1.029 423 G HN 0.533 nan 8.290 nan 0.000 0.487 424 P HA 0.335 nan 4.420 nan 0.000 0.271 424 P C 0.305 177.639 177.300 0.057 0.000 1.216 424 P CA 0.572 63.637 63.100 -0.058 0.000 0.776 424 P CB 0.153 31.872 31.700 0.032 0.000 0.881 425 H N 0.276 119.303 119.070 -0.071 0.000 3.395 425 H HA -0.241 4.315 4.556 0.000 0.000 0.222 425 H C 1.201 176.505 175.328 -0.040 0.000 1.099 425 H CA 0.901 56.922 56.048 -0.045 0.000 1.182 425 H CB -1.567 28.174 29.762 -0.035 0.000 1.188 425 H HN 0.564 nan 8.280 nan 0.000 0.317 426 A N 0.778 123.604 122.820 0.010 0.000 2.067 426 A HA 0.194 4.514 4.320 0.000 0.000 0.219 426 A C 2.528 180.118 177.584 0.010 0.000 1.158 426 A CA 1.486 53.524 52.037 0.001 0.000 0.661 426 A CB -0.438 18.536 19.000 -0.043 0.000 0.801 426 A HN 0.537 nan 8.150 nan 0.000 0.452 427 A N 0.598 123.416 122.820 -0.004 0.000 2.076 427 A HA -0.188 4.132 4.320 0.000 0.000 0.220 427 A C 1.662 179.263 177.584 0.028 0.000 1.160 427 A CA 1.502 53.541 52.037 0.004 0.000 0.653 427 A CB -0.588 18.403 19.000 -0.015 0.000 0.801 427 A HN 0.572 nan 8.150 nan 0.000 0.455 428 N N -0.174 118.555 118.700 0.049 0.000 2.571 428 N HA -0.038 4.702 4.740 0.000 0.000 0.189 428 N C 1.192 176.749 175.510 0.078 0.000 1.154 428 N CA 0.975 54.069 53.050 0.073 0.000 0.907 428 N CB 0.178 38.728 38.487 0.105 0.000 0.977 428 N HN 0.351 nan 8.380 nan 0.000 0.449 429 V N 0.303 120.253 119.914 0.060 0.000 3.174 429 V HA 0.037 4.157 4.120 0.000 0.000 0.254 429 V C 0.986 177.109 176.094 0.049 0.000 1.120 429 V CA 0.332 62.665 62.300 0.055 0.000 1.114 429 V CB 0.337 32.175 31.823 0.024 0.000 0.756 429 V HN -0.089 nan 8.190 nan 0.000 0.467 430 V N 0.984 120.924 119.914 0.043 0.000 2.811 430 V HA 0.605 4.725 4.120 0.000 0.000 0.302 430 V C 0.994 177.118 176.094 0.050 0.000 1.063 430 V CA 0.773 63.097 62.300 0.039 0.000 1.088 430 V CB -0.016 31.825 31.823 0.031 0.000 0.982 430 V HN 0.642 nan 8.190 nan 0.000 0.485 431 G N 2.802 111.630 108.800 0.048 0.000 2.632 431 G HA2 -0.085 3.875 3.960 0.000 0.000 0.224 431 G HA3 -0.085 3.875 3.960 0.000 0.000 0.224 431 G C -0.927 174.016 174.900 0.073 0.000 1.341 431 G CA -0.071 45.061 45.100 0.054 0.000 0.880 431 G HN 1.181 nan 8.290 nan 0.000 0.566 432 L N 1.512 122.781 121.223 0.077 0.000 2.292 432 L HA 0.790 5.130 4.340 0.000 0.000 0.284 432 L C 1.100 178.038 176.870 0.113 0.000 1.065 432 L CA 1.195 56.094 54.840 0.099 0.000 0.806 432 L CB 1.198 43.307 42.059 0.084 0.000 1.175 432 L HN 1.634 nan 8.230 nan 0.000 0.431 433 T N 0.385 115.032 114.554 0.155 0.000 2.618 433 T HA 0.610 4.960 4.350 0.000 0.000 0.286 433 T C -1.145 173.649 174.700 0.157 0.000 1.027 433 T CA -0.757 61.435 62.100 0.154 0.000 1.063 433 T CB 1.253 70.231 68.868 0.183 0.000 1.440 433 T HN 0.581 nan 8.240 nan 0.000 0.505 434 D N -1.390 119.076 120.400 0.111 0.000 2.490 434 D HA 0.344 4.984 4.640 0.000 0.000 0.232 434 D C 1.048 177.294 176.300 -0.089 0.000 1.053 434 D CA -0.638 53.358 54.000 -0.008 0.000 0.914 434 D CB 2.283 43.077 40.800 -0.010 0.000 1.431 434 D HN 0.651 nan 8.370 nan 0.000 0.483 435 Q N 0.177 119.752 119.800 -0.375 0.000 2.152 435 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 435 Q C 1.556 177.578 176.000 0.038 0.000 0.985 435 Q CA 2.336 57.899 55.803 -0.400 0.000 0.863 435 Q CB -0.028 28.479 28.738 -0.385 0.000 0.904 435 Q HN 0.729 nan 8.270 nan 0.000 0.422 436 T N -2.147 112.428 114.554 0.034 0.000 2.867 436 T HA -0.135 4.215 4.350 0.000 0.000 0.268 436 T C 1.379 176.296 174.700 0.361 0.000 1.057 436 T CA 1.218 63.418 62.100 0.166 0.000 1.136 436 T CB -0.255 68.661 68.868 0.080 0.000 0.874 436 T HN 0.217 nan 8.240 nan 0.000 0.466 437 D N 1.015 121.572 120.400 0.262 0.000 2.182 437 D HA -0.062 4.578 4.640 0.000 0.000 0.201 437 D C 2.014 178.516 176.300 0.337 0.000 0.986 437 D CA 0.816 54.995 54.000 0.298 0.000 0.847 437 D CB -0.248 40.664 40.800 0.187 0.000 0.942 437 D HN 0.290 nan 8.370 nan 0.000 0.467 438 L N 0.573 121.980 121.223 0.308 0.000 2.013 438 L HA -0.194 4.146 4.340 0.000 0.000 0.212 438 L C 2.150 179.163 176.870 0.238 0.000 1.073 438 L CA 1.492 56.497 54.840 0.275 0.000 0.753 438 L CB -1.041 41.213 42.059 0.325 0.000 0.890 438 L HN -0.017 nan 8.230 nan 0.000 0.432 439 F N -0.744 119.302 119.950 0.159 0.000 2.091 439 F HA -0.327 4.200 4.527 0.000 0.000 0.299 439 F C 2.102 177.815 175.800 -0.144 0.000 1.103 439 F CA 1.958 59.950 58.000 -0.014 0.000 1.228 439 F CB -0.609 38.301 39.000 -0.149 0.000 0.984 439 F HN 0.184 nan 8.300 nan 0.000 0.477 440 Y N 0.181 120.539 120.300 0.097 0.000 2.293 440 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 440 Y C 2.618 178.463 175.900 -0.093 0.000 1.137 440 Y CA 1.691 59.787 58.100 -0.007 0.000 1.202 440 Y CB -1.139 37.407 38.460 0.144 0.000 0.990 440 Y HN 0.023 nan 8.280 nan 0.000 0.537 441 T N -0.027 114.575 114.554 0.080 0.000 2.777 441 T HA -0.172 4.178 4.350 0.000 0.000 0.266 441 T C 1.925 176.563 174.700 -0.104 0.000 1.040 441 T CA 1.487 63.604 62.100 0.029 0.000 1.141 441 T CB -0.252 68.664 68.868 0.081 0.000 0.868 441 T HN 0.282 nan 8.240 nan 0.000 0.444 442 M N 0.846 120.360 119.600 -0.145 0.000 2.099 442 M HA -0.037 4.443 4.480 0.000 0.000 0.262 442 M C 2.499 178.619 176.300 -0.299 0.000 1.067 442 M CA 1.456 56.645 55.300 -0.183 0.000 1.124 442 M CB -0.461 32.063 32.600 -0.125 0.000 1.353 442 M HN 0.111 nan 8.290 nan 0.000 0.410 443 K N 0.796 120.913 120.400 -0.472 0.000 2.103 443 K HA -0.167 4.153 4.320 0.000 0.000 0.207 443 K C 1.893 178.319 176.600 -0.289 0.000 1.048 443 K CA 1.642 57.642 56.287 -0.478 0.000 0.930 443 K CB -0.054 31.997 32.500 -0.748 0.000 0.716 443 K HN 0.283 nan 8.250 nan 0.000 0.444 444 A N 0.916 123.589 122.820 -0.245 0.000 1.897 444 A HA 0.016 4.336 4.320 0.000 0.000 0.215 444 A C 2.327 179.670 177.584 -0.402 0.000 1.181 444 A CA 1.487 53.401 52.037 -0.204 0.000 0.620 444 A CB -0.693 18.252 19.000 -0.092 0.000 0.821 444 A HN 0.468 nan 8.150 nan 0.000 0.443 445 A N -0.160 122.298 122.820 -0.604 0.000 1.883 445 A HA -0.080 4.241 4.320 0.000 0.000 0.217 445 A C 2.086 179.441 177.584 -0.382 0.000 1.186 445 A CA 1.604 53.117 52.037 -0.873 0.000 0.624 445 A CB -0.605 18.096 19.000 -0.498 0.000 0.822 445 A HN 0.463 nan 8.150 nan 0.000 0.444 446 L N -1.444 119.632 121.223 -0.246 0.000 2.395 446 L HA 0.135 4.475 4.340 0.000 0.000 0.218 446 L C 1.656 178.460 176.870 -0.111 0.000 1.130 446 L CA 0.577 55.331 54.840 -0.144 0.000 0.826 446 L CB -0.267 41.717 42.059 -0.126 0.000 0.941 446 L HN 0.629 nan 8.230 nan 0.000 0.451 447 G N 0.356 109.079 108.800 -0.128 0.000 2.160 447 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 447 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 447 G C -0.100 174.760 174.900 -0.065 0.000 1.022 447 G CA -0.382 44.673 45.100 -0.075 0.000 0.741 447 G HN 0.066 nan 8.290 nan 0.000 0.508 448 L N 0.109 121.274 121.223 -0.098 0.000 2.452 448 L HA 0.662 5.002 4.340 0.000 0.000 0.267 448 L C 1.133 177.969 176.870 -0.056 0.000 1.188 448 L CA 0.907 55.695 54.840 -0.087 0.000 0.821 448 L CB 0.218 42.191 42.059 -0.143 0.000 1.102 448 L HN 0.581 nan 8.230 nan 0.000 0.470 449 K N 0.000 120.383 120.400 -0.028 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.287 56.287 0.000 0.000 0.838 449 K CB 0.000 32.504 32.500 0.007 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543