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 2gjl_1_A DATA FIRST_RESID 3 DATA SEQUENCE VFRTRFTETF GVEHPIMQGG MQWVGRAEMA AAVANAGGLA TLSALTQPSP DATA SEQUENCE EALAAEIARC RELTDRPFGV NLTLLPTQKP VPYAEYRAAI IEAGIRVVET DATA SEQUENCE AGNDPGEHIA EFRRHGVKVI HKCTAVRHAL KAERLGVDAV SIDGFECAGH DATA SEQUENCE PGEDDIPGLV LLPAAANRLR VPIIASGGFA DGRGLVAALA LGADAINMGT DATA SEQUENCE RFLATRECPI HPAVKAAIRA ADERSTDLIM RSLRNTARVA RNAISQEVLA DATA SEQUENCE IEARGGAGYA DIAALVSGQR GRQVYQQGDT DLGIWSAGMV QGLIDDEPAC DATA SEQUENCE AELLRDIVEQ ARQLVRQRLE GMLA 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.114 176.094 0.034 0.000 1.182 3 V CA 0.000 62.389 62.300 0.149 0.000 1.235 3 V CB 0.000 31.989 31.823 0.277 0.000 1.184 4 F N 1.857 121.881 119.950 0.122 0.000 2.469 4 F HA 0.746 5.272 4.527 -0.003 0.000 0.332 4 F C 0.277 176.133 175.800 0.093 0.000 1.103 4 F CA -0.467 57.591 58.000 0.096 0.000 0.979 4 F CB 1.536 40.595 39.000 0.099 0.000 1.137 4 F HN -0.075 nan 8.300 nan 0.000 0.463 5 R N 2.160 122.787 120.500 0.211 0.000 2.393 5 R HA 0.624 4.962 4.340 -0.003 0.000 0.315 5 R C -0.952 175.452 176.300 0.173 0.000 0.952 5 R CA -0.260 55.932 56.100 0.153 0.000 0.842 5 R CB 1.261 31.605 30.300 0.074 0.000 1.163 5 R HN 0.874 nan 8.270 nan 0.000 0.450 6 T N -0.147 114.518 114.554 0.185 0.000 2.804 6 T HA 0.342 4.691 4.350 -0.003 0.000 0.290 6 T C 0.917 175.708 174.700 0.153 0.000 1.099 6 T CA -0.994 61.212 62.100 0.178 0.000 1.011 6 T CB 1.579 70.576 68.868 0.215 0.000 1.291 6 T HN 0.617 nan 8.240 nan 0.000 0.523 7 R N -0.834 119.751 120.500 0.142 0.000 2.159 7 R HA 0.015 4.354 4.340 -0.003 0.000 0.237 7 R C 1.870 178.257 176.300 0.144 0.000 1.131 7 R CA 1.402 57.566 56.100 0.106 0.000 0.982 7 R CB -0.537 29.823 30.300 0.100 0.000 0.868 7 R HN 0.599 nan 8.270 nan 0.000 0.453 8 F N 1.700 121.715 119.950 0.108 0.000 2.084 8 F HA -0.208 4.318 4.527 -0.002 0.000 0.296 8 F C 2.564 178.496 175.800 0.220 0.000 1.111 8 F CA 1.971 60.100 58.000 0.214 0.000 1.224 8 F CB -0.640 38.461 39.000 0.169 0.000 0.991 8 F HN -0.007 nan 8.300 nan 0.000 0.471 9 T N -2.101 112.569 114.554 0.193 0.000 2.788 9 T HA -0.168 4.181 4.350 -0.003 0.000 0.268 9 T C 1.764 176.434 174.700 -0.049 0.000 1.044 9 T CA 1.438 63.571 62.100 0.055 0.000 1.139 9 T CB -0.515 68.446 68.868 0.155 0.000 0.867 9 T HN 0.276 nan 8.240 nan 0.000 0.454 10 E N 1.073 121.252 120.200 -0.034 0.000 2.072 10 E HA -0.048 4.300 4.350 -0.003 0.000 0.190 10 E C 2.544 179.037 176.600 -0.178 0.000 0.982 10 E CA 1.499 57.853 56.400 -0.076 0.000 0.803 10 E CB -0.802 28.872 29.700 -0.043 0.000 0.755 10 E HN 0.582 nan 8.360 nan 0.000 0.453 11 T N 0.527 114.913 114.554 -0.280 0.000 2.777 11 T HA -0.081 4.267 4.350 -0.003 0.000 0.266 11 T C 1.361 175.595 174.700 -0.777 0.000 1.040 11 T CA 1.019 62.786 62.100 -0.555 0.000 1.141 11 T CB -0.233 68.181 68.868 -0.756 0.000 0.868 11 T HN 0.092 nan 8.240 nan 0.000 0.444 12 F N 0.422 120.174 119.950 -0.331 0.000 2.695 12 F HA 0.409 4.935 4.527 -0.002 0.000 0.303 12 F C 1.700 177.354 175.800 -0.242 0.000 1.091 12 F CA -0.324 57.477 58.000 -0.332 0.000 1.300 12 F CB -0.055 38.618 39.000 -0.544 0.000 1.071 12 F HN 0.227 nan 8.300 nan 0.000 0.578 13 G N 1.849 110.584 108.800 -0.108 0.000 2.295 13 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.287 13 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.287 13 G C -0.114 174.763 174.900 -0.038 0.000 1.055 13 G CA 0.300 45.360 45.100 -0.066 0.000 0.922 13 G HN 0.476 nan 8.290 nan 0.000 0.503 14 V N -3.830 116.062 119.914 -0.037 0.000 3.019 14 V HA 0.791 4.909 4.120 -0.003 0.000 0.317 14 V C 1.252 177.346 176.094 0.001 0.000 1.094 14 V CA 0.102 62.403 62.300 0.001 0.000 1.000 14 V CB 1.978 33.831 31.823 0.051 0.000 1.060 14 V HN 0.285 nan 8.190 nan 0.000 0.443 15 E N 0.187 120.354 120.200 -0.055 0.000 2.072 15 E HA -0.067 4.282 4.350 -0.003 0.000 0.190 15 E C 0.116 176.594 176.600 -0.204 0.000 0.982 15 E CA 0.760 57.043 56.400 -0.196 0.000 0.803 15 E CB 0.150 29.617 29.700 -0.388 0.000 0.755 15 E HN 0.837 nan 8.360 nan 0.000 0.453 16 H N -0.621 118.547 119.070 0.164 0.000 2.569 16 H HA 0.217 4.772 4.556 -0.002 0.000 0.357 16 H C -2.146 173.328 175.328 0.243 0.000 1.153 16 H CA -2.695 53.460 56.048 0.177 0.000 1.193 16 H CB 1.535 31.376 29.762 0.132 0.000 1.602 16 H HN 0.076 nan 8.280 nan 0.000 0.523 17 P HA 0.210 nan 4.420 nan 0.000 0.228 17 P C -0.409 176.821 177.300 -0.116 0.000 1.748 17 P CA 0.351 63.565 63.100 0.191 0.000 0.909 17 P CB -0.454 31.289 31.700 0.071 0.000 1.882 18 I N 0.712 121.303 120.570 0.036 0.000 2.533 18 I HA 0.479 4.647 4.170 -0.003 0.000 0.290 18 I C -0.084 176.068 176.117 0.059 0.000 1.056 18 I CA -1.012 60.272 61.300 -0.027 0.000 1.057 18 I CB 2.760 40.809 38.000 0.081 0.000 1.240 18 I HN -0.020 nan 8.210 nan 0.000 0.423 19 M N 5.632 125.217 119.600 -0.025 0.000 2.530 19 M HA 0.381 4.860 4.480 -0.003 0.000 0.307 19 M C -1.417 174.935 176.300 0.088 0.000 1.161 19 M CA -0.480 54.837 55.300 0.028 0.000 0.903 19 M CB 2.433 34.989 32.600 -0.073 0.000 1.711 19 M HN 0.571 nan 8.290 nan 0.000 0.451 20 Q N 3.474 123.240 119.800 -0.056 0.000 2.506 20 Q HA 0.398 4.736 4.340 -0.003 0.000 0.242 20 Q C -0.588 175.342 176.000 -0.116 0.000 1.060 20 Q CA -0.263 55.422 55.803 -0.197 0.000 0.826 20 Q CB 1.300 29.561 28.738 -0.796 0.000 1.169 20 Q HN 1.004 nan 8.270 nan 0.000 0.521 21 G N 1.596 110.376 108.800 -0.034 0.000 2.553 21 G HA2 0.390 4.349 3.960 -0.003 0.000 0.278 21 G HA3 0.390 4.349 3.960 -0.003 0.000 0.278 21 G C 0.120 174.985 174.900 -0.059 0.000 1.349 21 G CA -0.135 44.934 45.100 -0.051 0.000 1.037 21 G HN 0.650 nan 8.290 nan 0.000 0.508 22 G N -1.178 107.583 108.800 -0.066 0.000 2.287 22 G HA2 0.349 4.307 3.960 -0.003 0.000 0.235 22 G HA3 0.349 4.307 3.960 -0.003 0.000 0.235 22 G C -0.141 174.719 174.900 -0.067 0.000 1.258 22 G CA -0.042 45.012 45.100 -0.076 0.000 0.884 22 G HN 0.404 nan 8.290 nan 0.000 0.518 23 M N 2.090 121.636 119.600 -0.089 0.000 2.106 23 M HA 0.120 4.598 4.480 -0.003 0.000 0.241 23 M C -0.312 175.903 176.300 -0.142 0.000 0.946 23 M CA -0.770 54.478 55.300 -0.087 0.000 1.024 23 M CB 2.022 34.581 32.600 -0.070 0.000 2.191 23 M HN 0.608 nan 8.290 nan 0.000 0.429 24 Q N 1.369 121.049 119.800 -0.201 0.000 2.304 24 Q HA -0.057 4.282 4.340 -0.003 0.000 0.301 24 Q C -0.022 175.793 176.000 -0.309 0.000 1.063 24 Q CA 2.116 57.659 55.803 -0.433 0.000 0.947 24 Q CB 0.306 28.683 28.738 -0.603 0.000 1.201 24 Q HN 0.689 nan 8.270 nan 0.000 0.389 25 W N 0.466 121.749 121.300 -0.028 0.000 0.780 25 W HA -0.435 4.224 4.660 -0.002 0.000 0.218 25 W C 1.135 177.571 176.519 -0.139 0.000 0.923 25 W CA 0.625 57.946 57.345 -0.040 0.000 0.346 25 W CB -1.575 27.913 29.460 0.047 0.000 1.917 25 W HN 0.502 nan 8.180 nan 0.000 1.347 26 V N 0.266 120.151 119.914 -0.047 0.000 2.725 26 V HA 0.121 4.239 4.120 -0.003 0.000 0.247 26 V C 1.862 177.904 176.094 -0.087 0.000 1.058 26 V CA 1.638 63.851 62.300 -0.145 0.000 1.080 26 V CB -0.614 31.036 31.823 -0.287 0.000 0.713 26 V HN 0.314 nan 8.190 nan 0.000 0.465 27 G N 1.624 110.372 108.800 -0.088 0.000 3.003 27 G HA2 0.227 4.186 3.960 -0.003 0.000 0.266 27 G HA3 0.227 4.186 3.960 -0.003 0.000 0.266 27 G C 0.307 175.158 174.900 -0.081 0.000 0.755 27 G CA -0.172 44.870 45.100 -0.095 0.000 2.061 27 G HN 0.366 nan 8.290 nan 0.000 0.599 28 R N 0.017 120.473 120.500 -0.074 0.000 2.843 28 R HA 0.631 4.970 4.340 -0.003 0.000 0.232 28 R C 1.802 178.032 176.300 -0.118 0.000 1.305 28 R CA -0.210 55.851 56.100 -0.066 0.000 1.096 28 R CB 0.618 30.904 30.300 -0.023 0.000 1.455 28 R HN 0.148 nan 8.270 nan 0.000 0.520 29 A N 0.936 123.685 122.820 -0.118 0.000 1.896 29 A HA -0.291 4.027 4.320 -0.003 0.000 0.220 29 A C 1.774 179.262 177.584 -0.159 0.000 1.206 29 A CA 2.237 54.173 52.037 -0.169 0.000 0.647 29 A CB -0.697 18.234 19.000 -0.115 0.000 0.828 29 A HN 0.776 nan 8.150 nan 0.000 0.455 30 E N -1.382 118.757 120.200 -0.101 0.000 2.085 30 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 30 E C 1.939 178.482 176.600 -0.095 0.000 0.994 30 E CA 1.669 58.020 56.400 -0.081 0.000 0.801 30 E CB -0.357 29.314 29.700 -0.048 0.000 0.743 30 E HN 0.679 nan 8.360 nan 0.000 0.453 31 M N 0.405 119.941 119.600 -0.108 0.000 2.064 31 M HA -0.033 4.445 4.480 -0.003 0.000 0.260 31 M C 2.080 178.269 176.300 -0.185 0.000 1.073 31 M CA 1.969 57.193 55.300 -0.127 0.000 1.124 31 M CB -0.574 31.950 32.600 -0.126 0.000 1.326 31 M HN 0.089 nan 8.290 nan 0.000 0.410 32 A N -0.046 122.640 122.820 -0.222 0.000 1.892 32 A HA -0.071 4.248 4.320 -0.003 0.000 0.218 32 A C 2.381 179.820 177.584 -0.242 0.000 1.188 32 A CA 2.454 54.329 52.037 -0.270 0.000 0.631 32 A CB -1.618 17.150 19.000 -0.386 0.000 0.822 32 A HN 0.691 nan 8.150 nan 0.000 0.447 33 A N -0.339 122.337 122.820 -0.241 0.000 1.933 33 A HA 0.151 4.470 4.320 -0.003 0.000 0.218 33 A C 2.506 180.042 177.584 -0.080 0.000 1.175 33 A CA 2.162 54.106 52.037 -0.156 0.000 0.628 33 A CB -1.003 17.916 19.000 -0.134 0.000 0.814 33 A HN 1.111 nan 8.150 nan 0.000 0.444 34 A N -0.613 122.159 122.820 -0.080 0.000 1.902 34 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 34 A C 2.227 179.795 177.584 -0.027 0.000 1.181 34 A CA 1.834 53.849 52.037 -0.036 0.000 0.623 34 A CB -0.856 18.128 19.000 -0.025 0.000 0.818 34 A HN 0.394 nan 8.150 nan 0.000 0.443 35 V N -0.266 119.591 119.914 -0.095 0.000 2.379 35 V HA -0.180 3.939 4.120 -0.003 0.000 0.245 35 V C 3.039 179.125 176.094 -0.014 0.000 1.044 35 V CA 1.752 63.990 62.300 -0.103 0.000 1.036 35 V CB -1.215 30.409 31.823 -0.332 0.000 0.664 35 V HN 0.605 nan 8.190 nan 0.000 0.453 36 A N 0.472 123.283 122.820 -0.015 0.000 1.877 36 A HA -0.281 4.037 4.320 -0.003 0.000 0.216 36 A C 2.027 179.645 177.584 0.057 0.000 1.186 36 A CA 2.354 54.419 52.037 0.047 0.000 0.620 36 A CB -0.908 18.145 19.000 0.088 0.000 0.822 36 A HN 0.681 nan 8.150 nan 0.000 0.443 37 N N -0.167 118.558 118.700 0.041 0.000 2.381 37 N HA 0.001 4.740 4.740 -0.003 0.000 0.182 37 N C 1.559 177.110 175.510 0.068 0.000 1.025 37 N CA 0.706 53.785 53.050 0.048 0.000 0.888 37 N CB -0.162 38.345 38.487 0.033 0.000 0.965 37 N HN 0.511 nan 8.380 nan 0.000 0.438 38 A N 0.145 123.016 122.820 0.085 0.000 2.208 38 A HA 0.316 4.634 4.320 -0.003 0.000 0.209 38 A C 1.624 179.334 177.584 0.211 0.000 1.161 38 A CA 0.874 52.992 52.037 0.135 0.000 0.782 38 A CB -0.141 18.944 19.000 0.142 0.000 0.816 38 A HN 0.336 nan 8.150 nan 0.000 0.477 39 G N -2.499 106.396 108.800 0.158 0.000 2.179 39 G HA2 0.008 3.966 3.960 -0.003 0.000 0.220 39 G HA3 0.008 3.966 3.960 -0.003 0.000 0.220 39 G C 0.661 175.672 174.900 0.186 0.000 0.990 39 G CA 0.181 45.364 45.100 0.138 0.000 0.646 39 G HN 1.323 nan 8.290 nan 0.000 0.517 40 G N -0.928 107.993 108.800 0.202 0.000 2.613 40 G HA2 0.650 4.609 3.960 -0.003 0.000 0.303 40 G HA3 0.650 4.609 3.960 -0.003 0.000 0.303 40 G C -0.221 174.766 174.900 0.146 0.000 1.312 40 G CA -0.677 44.549 45.100 0.209 0.000 1.036 40 G HN 0.832 nan 8.290 nan 0.000 0.513 41 L N 1.056 122.384 121.223 0.175 0.000 2.255 41 L HA 0.639 4.977 4.340 -0.003 0.000 0.289 41 L C 0.538 177.425 176.870 0.027 0.000 1.046 41 L CA -0.608 54.302 54.840 0.115 0.000 0.816 41 L CB 0.472 42.645 42.059 0.190 0.000 1.197 41 L HN 0.575 nan 8.230 nan 0.000 0.427 42 A N 3.316 126.142 122.820 0.010 0.000 2.269 42 A HA 0.813 5.132 4.320 -0.003 0.000 0.319 42 A C -0.193 177.386 177.584 -0.007 0.000 1.110 42 A CA -0.216 51.784 52.037 -0.061 0.000 0.847 42 A CB 1.325 20.275 19.000 -0.084 0.000 1.161 42 A HN 0.683 nan 8.150 nan 0.000 0.497 43 T N -0.829 113.686 114.554 -0.066 0.000 2.933 43 T HA 0.616 4.964 4.350 -0.003 0.000 0.305 43 T C -0.792 173.871 174.700 -0.062 0.000 1.092 43 T CA -0.519 61.567 62.100 -0.023 0.000 1.008 43 T CB 0.653 69.490 68.868 -0.052 0.000 1.102 43 T HN 0.483 nan 8.240 nan 0.000 0.469 44 L N 2.405 123.621 121.223 -0.010 0.000 2.307 44 L HA 0.556 4.895 4.340 -0.003 0.000 0.282 44 L C 0.750 177.601 176.870 -0.031 0.000 1.051 44 L CA -0.920 53.891 54.840 -0.049 0.000 0.804 44 L CB 1.834 43.885 42.059 -0.013 0.000 1.197 44 L HN 0.885 nan 8.230 nan 0.000 0.431 45 S N 1.984 117.649 115.700 -0.059 0.000 2.455 45 S HA 0.287 4.755 4.470 -0.003 0.000 0.278 45 S C 0.965 175.531 174.600 -0.058 0.000 1.216 45 S CA -0.099 58.052 58.200 -0.082 0.000 1.055 45 S CB 1.307 64.431 63.200 -0.128 0.000 0.939 45 S HN 0.716 nan 8.310 nan 0.000 0.494 46 A N 5.775 128.561 122.820 -0.058 0.000 1.873 46 A HA 0.065 4.383 4.320 -0.003 0.000 0.215 46 A C 1.895 179.385 177.584 -0.157 0.000 1.186 46 A CA 1.044 53.060 52.037 -0.035 0.000 0.616 46 A CB -0.658 18.323 19.000 -0.033 0.000 0.823 46 A HN 0.851 nan 8.150 nan 0.000 0.442 47 L N -0.117 120.938 121.223 -0.280 0.000 2.622 47 L HA -0.056 4.283 4.340 -0.003 0.000 0.233 47 L C 2.119 178.836 176.870 -0.255 0.000 1.156 47 L CA 0.902 55.538 54.840 -0.341 0.000 0.866 47 L CB -0.630 41.231 42.059 -0.330 0.000 0.980 47 L HN 0.335 nan 8.230 nan 0.000 0.448 48 T N -1.362 113.068 114.554 -0.207 0.000 2.942 48 T HA -0.046 4.302 4.350 -0.003 0.000 0.265 48 T C 0.976 175.715 174.700 0.065 0.000 1.062 48 T CA 0.626 62.628 62.100 -0.164 0.000 1.139 48 T CB 0.018 68.836 68.868 -0.084 0.000 0.883 48 T HN 0.185 nan 8.240 nan 0.000 0.468 49 Q N 1.701 121.551 119.800 0.084 0.000 2.286 49 Q HA 0.169 4.507 4.340 -0.003 0.000 0.257 49 Q C -1.645 174.487 176.000 0.220 0.000 0.941 49 Q CA -2.322 53.580 55.803 0.164 0.000 0.912 49 Q CB 1.148 29.996 28.738 0.183 0.000 1.192 49 Q HN 0.205 nan 8.270 nan 0.000 0.410 50 P HA -0.105 nan 4.420 nan 0.000 0.228 50 P C -0.205 177.203 177.300 0.181 0.000 1.151 50 P CA 0.772 63.984 63.100 0.186 0.000 0.770 50 P CB 0.607 32.392 31.700 0.141 0.000 0.786 51 S N -3.560 112.226 115.700 0.143 0.000 2.565 51 S HA 0.451 4.920 4.470 -0.003 0.000 0.269 51 S C -2.734 171.690 174.600 -0.293 0.000 1.153 51 S CA -1.336 56.828 58.200 -0.060 0.000 0.835 51 S CB 1.660 64.827 63.200 -0.054 0.000 1.122 51 S HN -0.339 nan 8.310 nan 0.000 0.462 52 P HA -0.077 nan 4.420 nan 0.000 0.216 52 P C 0.924 178.097 177.300 -0.213 0.000 1.150 52 P CA 1.494 64.223 63.100 -0.617 0.000 0.843 52 P CB 0.025 31.405 31.700 -0.533 0.000 0.787 53 E N -0.394 119.718 120.200 -0.147 0.000 2.077 53 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 53 E C 2.135 178.723 176.600 -0.019 0.000 0.989 53 E CA 1.514 57.877 56.400 -0.063 0.000 0.800 53 E CB -1.205 28.466 29.700 -0.048 0.000 0.746 53 E HN 0.143 nan 8.360 nan 0.000 0.452 54 A N 0.697 123.513 122.820 -0.006 0.000 1.933 54 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 54 A C 2.139 179.760 177.584 0.062 0.000 1.175 54 A CA 1.282 53.342 52.037 0.038 0.000 0.628 54 A CB -0.603 18.436 19.000 0.065 0.000 0.814 54 A HN 0.275 nan 8.150 nan 0.000 0.444 55 L N -0.201 121.070 121.223 0.081 0.000 2.046 55 L HA -0.035 4.304 4.340 -0.003 0.000 0.208 55 L C 2.631 179.556 176.870 0.092 0.000 1.077 55 L CA 2.165 57.079 54.840 0.122 0.000 0.747 55 L CB -0.907 41.277 42.059 0.208 0.000 0.896 55 L HN 0.333 nan 8.230 nan 0.000 0.432 56 A N -0.366 122.488 122.820 0.058 0.000 1.908 56 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 56 A C 2.457 180.075 177.584 0.056 0.000 1.181 56 A CA 1.995 54.064 52.037 0.053 0.000 0.627 56 A CB -1.199 17.815 19.000 0.023 0.000 0.818 56 A HN 0.593 nan 8.150 nan 0.000 0.445 57 A N -0.531 122.316 122.820 0.044 0.000 1.898 57 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 57 A C 1.969 179.581 177.584 0.047 0.000 1.181 57 A CA 2.051 54.112 52.037 0.041 0.000 0.620 57 A CB -0.449 18.570 19.000 0.031 0.000 0.819 57 A HN 0.537 nan 8.150 nan 0.000 0.442 58 E N 0.270 120.501 120.200 0.053 0.000 2.110 58 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 58 E C 1.681 178.310 176.600 0.048 0.000 0.988 58 E CA 1.227 57.651 56.400 0.040 0.000 0.804 58 E CB -0.370 29.355 29.700 0.043 0.000 0.745 58 E HN 0.643 nan 8.360 nan 0.000 0.458 59 I N 0.211 120.845 120.570 0.107 0.000 2.226 59 I HA -0.281 3.888 4.170 -0.003 0.000 0.245 59 I C 2.324 178.559 176.117 0.196 0.000 1.100 59 I CA 1.049 62.477 61.300 0.214 0.000 1.374 59 I CB -0.382 37.758 38.000 0.234 0.000 1.057 59 I HN 0.201 nan 8.210 nan 0.000 0.413 60 A N 0.627 123.517 122.820 0.117 0.000 1.902 60 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 60 A C 2.421 180.045 177.584 0.067 0.000 1.181 60 A CA 1.711 53.802 52.037 0.090 0.000 0.623 60 A CB -0.625 18.410 19.000 0.058 0.000 0.818 60 A HN 0.321 nan 8.150 nan 0.000 0.443 61 R N -0.945 119.579 120.500 0.039 0.000 2.081 61 R HA -0.175 4.164 4.340 -0.003 0.000 0.235 61 R C 2.325 178.616 176.300 -0.015 0.000 1.131 61 R CA 1.724 57.831 56.100 0.011 0.000 0.960 61 R CB -0.730 29.569 30.300 -0.001 0.000 0.856 61 R HN 0.609 nan 8.270 nan 0.000 0.436 62 C N 0.429 119.699 119.300 -0.050 0.000 2.425 62 C HA 0.011 4.470 4.460 -0.003 0.000 0.277 62 C C 2.509 177.475 174.990 -0.040 0.000 1.280 62 C CA 0.790 59.705 59.018 -0.172 0.000 1.744 62 C CB -0.829 26.595 27.740 -0.526 0.000 1.989 62 C HN 0.481 nan 8.230 nan 0.000 0.491 63 R N 0.396 120.972 120.500 0.127 0.000 2.237 63 R HA -0.069 4.270 4.340 -0.003 0.000 0.219 63 R C 1.950 178.304 176.300 0.089 0.000 1.080 63 R CA 1.231 57.443 56.100 0.188 0.000 0.995 63 R CB -0.189 30.229 30.300 0.196 0.000 0.875 63 R HN 0.697 nan 8.270 nan 0.000 0.462 64 E N -0.044 120.186 120.200 0.049 0.000 2.371 64 E HA -0.053 4.296 4.350 -0.003 0.000 0.194 64 E C 1.387 177.997 176.600 0.017 0.000 1.012 64 E CA 0.570 56.987 56.400 0.030 0.000 0.860 64 E CB 0.285 29.996 29.700 0.019 0.000 0.811 64 E HN 0.328 nan 8.360 nan 0.000 0.502 65 L N -0.291 120.934 121.223 0.003 0.000 2.513 65 L HA 0.153 4.491 4.340 -0.003 0.000 0.222 65 L C 0.944 177.816 176.870 0.002 0.000 1.096 65 L CA 0.317 55.151 54.840 -0.010 0.000 0.857 65 L CB 0.847 42.881 42.059 -0.041 0.000 1.026 65 L HN -0.085 nan 8.230 nan 0.000 0.469 66 T N -1.778 112.793 114.554 0.027 0.000 2.956 66 T HA 0.201 4.550 4.350 -0.003 0.000 0.312 66 T C -0.483 174.277 174.700 0.099 0.000 1.151 66 T CA -0.583 61.551 62.100 0.056 0.000 1.024 66 T CB 1.709 70.611 68.868 0.056 0.000 1.140 66 T HN -0.051 nan 8.240 nan 0.000 0.473 67 D N 2.315 122.761 120.400 0.078 0.000 2.349 67 D HA 0.138 4.776 4.640 -0.003 0.000 0.214 67 D C 0.601 176.944 176.300 0.071 0.000 1.063 67 D CA 0.138 54.180 54.000 0.070 0.000 0.847 67 D CB 0.604 41.430 40.800 0.043 0.000 0.933 67 D HN 0.368 nan 8.370 nan 0.000 0.513 68 R N 1.456 122.012 120.500 0.093 0.000 2.459 68 R HA 0.358 4.697 4.340 -0.003 0.000 0.281 68 R C -2.381 173.990 176.300 0.118 0.000 1.050 68 R CA -1.501 54.648 56.100 0.083 0.000 1.055 68 R CB 0.421 30.767 30.300 0.077 0.000 1.045 68 R HN -0.140 nan 8.270 nan 0.000 0.495 69 P HA 0.040 nan 4.420 nan 0.000 0.269 69 P C -1.114 176.203 177.300 0.029 0.000 1.215 69 P CA 0.117 63.170 63.100 -0.078 0.000 0.780 69 P CB 0.408 32.057 31.700 -0.086 0.000 0.898 70 F N -1.282 118.657 119.950 -0.019 0.000 2.662 70 F HA 0.824 5.350 4.527 -0.002 0.000 0.312 70 F C -0.011 175.764 175.800 -0.041 0.000 1.113 70 F CA -1.141 56.838 58.000 -0.034 0.000 0.951 70 F CB 0.687 39.664 39.000 -0.039 0.000 1.344 70 F HN 0.376 nan 8.300 nan 0.000 0.462 71 G N 0.084 108.987 108.800 0.172 0.000 2.705 71 G HA2 0.673 4.632 3.960 -0.003 0.000 0.299 71 G HA3 0.673 4.632 3.960 -0.003 0.000 0.299 71 G C -1.868 173.110 174.900 0.129 0.000 1.315 71 G CA -1.205 43.924 45.100 0.049 0.000 1.045 71 G HN 0.705 nan 8.290 nan 0.000 0.517 72 V N 0.910 120.834 119.914 0.017 0.000 2.709 72 V HA 0.358 4.477 4.120 -0.003 0.000 0.308 72 V C -0.636 175.432 176.094 -0.043 0.000 1.062 72 V CA -1.183 61.133 62.300 0.027 0.000 0.901 72 V CB 1.826 33.683 31.823 0.057 0.000 1.003 72 V HN 0.801 nan 8.190 nan 0.000 0.425 73 N N 4.013 122.689 118.700 -0.041 0.000 2.455 73 N HA 0.371 5.110 4.740 -0.003 0.000 0.280 73 N C -1.435 174.039 175.510 -0.059 0.000 1.055 73 N CA -0.372 52.638 53.050 -0.067 0.000 0.961 73 N CB 1.856 40.295 38.487 -0.079 0.000 1.121 73 N HN 0.568 nan 8.380 nan 0.000 0.476 74 L N 3.500 124.689 121.223 -0.056 0.000 2.353 74 L HA 0.405 4.744 4.340 -0.003 0.000 0.270 74 L C -0.705 176.105 176.870 -0.102 0.000 1.003 74 L CA -0.286 54.528 54.840 -0.044 0.000 0.862 74 L CB 1.086 43.181 42.059 0.061 0.000 1.221 74 L HN 0.435 nan 8.230 nan 0.000 0.430 75 T N 6.014 120.496 114.554 -0.120 0.000 2.771 75 T HA 0.432 4.781 4.350 -0.003 0.000 0.291 75 T C 0.253 174.859 174.700 -0.156 0.000 0.954 75 T CA -0.199 61.817 62.100 -0.140 0.000 1.045 75 T CB 0.586 69.375 68.868 -0.131 0.000 0.917 75 T HN 0.391 nan 8.240 nan 0.000 0.484 76 L N 4.862 125.939 121.223 -0.243 0.000 2.356 76 L HA 0.310 4.648 4.340 -0.003 0.000 0.282 76 L C 0.217 176.983 176.870 -0.174 0.000 1.132 76 L CA -0.536 54.087 54.840 -0.361 0.000 0.923 76 L CB -0.261 41.519 42.059 -0.465 0.000 1.278 76 L HN 0.440 nan 8.230 nan 0.000 0.436 77 L N 5.816 127.040 121.223 0.002 0.000 2.513 77 L HA 0.074 4.412 4.340 -0.003 0.000 0.272 77 L C -0.841 176.031 176.870 0.003 0.000 1.187 77 L CA -1.068 53.777 54.840 0.008 0.000 0.895 77 L CB 0.269 42.370 42.059 0.070 0.000 1.147 77 L HN 0.423 nan 8.230 nan 0.000 0.483 78 P HA -0.008 nan 4.420 nan 0.000 0.253 78 P C 0.469 177.738 177.300 -0.052 0.000 1.281 78 P CA -0.042 63.015 63.100 -0.071 0.000 0.792 78 P CB -0.340 31.289 31.700 -0.119 0.000 1.193 79 T N -2.467 112.072 114.554 -0.025 0.000 2.856 79 T HA 0.079 4.428 4.350 -0.003 0.000 0.306 79 T C 1.094 175.804 174.700 0.016 0.000 1.062 79 T CA -0.059 62.031 62.100 -0.017 0.000 1.083 79 T CB 0.906 69.782 68.868 0.014 0.000 0.984 79 T HN -0.149 nan 8.240 nan 0.000 0.542 80 Q N -0.205 119.605 119.800 0.016 0.000 2.402 80 Q HA 0.231 4.570 4.340 -0.003 0.000 0.206 80 Q C 0.714 176.735 176.000 0.035 0.000 0.919 80 Q CA 0.593 56.414 55.803 0.029 0.000 0.923 80 Q CB 0.005 28.759 28.738 0.027 0.000 1.048 80 Q HN 0.738 nan 8.270 nan 0.000 0.515 81 K N 2.087 122.509 120.400 0.035 0.000 2.378 81 K HA 0.125 4.443 4.320 -0.003 0.000 0.288 81 K C -2.286 174.321 176.600 0.011 0.000 1.057 81 K CA -1.691 54.614 56.287 0.029 0.000 0.971 81 K CB 0.382 32.904 32.500 0.037 0.000 0.975 81 K HN -0.110 nan 8.250 nan 0.000 0.475 82 P HA -0.114 nan 4.420 nan 0.000 0.260 82 P C -1.330 175.926 177.300 -0.073 0.000 1.172 82 P CA -0.016 63.076 63.100 -0.012 0.000 0.760 82 P CB 0.556 32.257 31.700 0.002 0.000 0.773 83 V N 6.947 126.750 119.914 -0.186 0.000 2.531 83 V HA 0.258 4.377 4.120 -0.003 0.000 0.301 83 V C -1.969 173.911 176.094 -0.356 0.000 1.034 83 V CA -1.599 60.471 62.300 -0.384 0.000 0.865 83 V CB 2.008 33.289 31.823 -0.903 0.000 0.995 83 V HN 0.430 nan 8.190 nan 0.000 0.424 84 P HA 0.104 nan 4.420 nan 0.000 0.246 84 P C 0.369 177.771 177.300 0.169 0.000 1.675 84 P CA 0.023 63.134 63.100 0.018 0.000 0.908 84 P CB -0.319 31.377 31.700 -0.007 0.000 1.890 85 Y N 1.015 121.465 120.300 0.250 0.000 2.062 85 Y HA -0.331 4.217 4.550 -0.003 0.000 0.276 85 Y C 2.569 178.610 175.900 0.235 0.000 1.189 85 Y CA 1.802 60.069 58.100 0.278 0.000 1.130 85 Y CB -1.633 37.016 38.460 0.314 0.000 0.959 85 Y HN 0.168 nan 8.280 nan 0.000 0.499 86 A N 0.041 123.024 122.820 0.272 0.000 1.917 86 A HA -0.262 4.056 4.320 -0.003 0.000 0.219 86 A C 2.130 179.754 177.584 0.068 0.000 1.182 86 A CA 2.120 54.214 52.037 0.095 0.000 0.633 86 A CB -0.685 18.331 19.000 0.027 0.000 0.819 86 A HN 0.607 nan 8.150 nan 0.000 0.448 87 E N -1.747 118.493 120.200 0.065 0.000 2.107 87 E HA -0.163 4.186 4.350 -0.003 0.000 0.191 87 E C 1.825 178.419 176.600 -0.011 0.000 0.982 87 E CA 1.157 57.546 56.400 -0.018 0.000 0.809 87 E CB -0.275 29.370 29.700 -0.092 0.000 0.756 87 E HN 0.794 nan 8.360 nan 0.000 0.459 88 Y N 1.271 121.608 120.300 0.061 0.000 2.181 88 Y HA -0.159 4.389 4.550 -0.003 0.000 0.288 88 Y C 2.468 178.439 175.900 0.118 0.000 1.146 88 Y CA 1.324 59.479 58.100 0.091 0.000 1.164 88 Y CB -0.060 38.477 38.460 0.127 0.000 0.982 88 Y HN -0.075 nan 8.280 nan 0.000 0.515 89 R N -0.380 120.285 120.500 0.275 0.000 2.083 89 R HA -0.203 4.135 4.340 -0.003 0.000 0.237 89 R C 2.500 178.831 176.300 0.052 0.000 1.137 89 R CA 1.247 57.431 56.100 0.140 0.000 0.951 89 R CB -0.825 29.381 30.300 -0.157 0.000 0.851 89 R HN 0.344 nan 8.270 nan 0.000 0.434 90 A N 1.391 124.205 122.820 -0.011 0.000 1.908 90 A HA -0.172 4.147 4.320 -0.003 0.000 0.218 90 A C 2.405 179.981 177.584 -0.014 0.000 1.181 90 A CA 1.898 53.901 52.037 -0.056 0.000 0.627 90 A CB -0.649 18.317 19.000 -0.057 0.000 0.818 90 A HN 0.430 nan 8.150 nan 0.000 0.445 91 A N -0.248 122.585 122.820 0.021 0.000 1.898 91 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 91 A C 2.123 179.752 177.584 0.074 0.000 1.181 91 A CA 1.471 53.526 52.037 0.029 0.000 0.620 91 A CB -0.579 18.428 19.000 0.011 0.000 0.819 91 A HN 0.507 nan 8.150 nan 0.000 0.442 92 I N -0.326 120.328 120.570 0.141 0.000 2.179 92 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 92 I C 2.320 178.511 176.117 0.123 0.000 1.088 92 I CA 1.384 62.785 61.300 0.168 0.000 1.357 92 I CB -0.326 37.849 38.000 0.291 0.000 1.051 92 I HN 0.309 nan 8.210 nan 0.000 0.409 93 I N 0.418 121.060 120.570 0.120 0.000 2.179 93 I HA -0.275 3.893 4.170 -0.003 0.000 0.242 93 I C 2.607 178.727 176.117 0.004 0.000 1.088 93 I CA 1.342 62.670 61.300 0.045 0.000 1.357 93 I CB -0.384 37.547 38.000 -0.116 0.000 1.051 93 I HN 0.204 nan 8.210 nan 0.000 0.409 94 E N 1.619 121.812 120.200 -0.012 0.000 2.160 94 E HA -0.215 4.134 4.350 -0.003 0.000 0.195 94 E C 1.945 178.549 176.600 0.007 0.000 0.991 94 E CA 1.596 57.992 56.400 -0.006 0.000 0.810 94 E CB -0.146 29.547 29.700 -0.011 0.000 0.742 94 E HN 0.447 nan 8.360 nan 0.000 0.466 95 A N -0.677 122.153 122.820 0.016 0.000 2.206 95 A HA 0.288 4.607 4.320 -0.003 0.000 0.211 95 A C 1.790 179.366 177.584 -0.013 0.000 1.158 95 A CA 1.006 53.051 52.037 0.013 0.000 0.761 95 A CB -0.654 18.367 19.000 0.035 0.000 0.801 95 A HN 0.549 nan 8.150 nan 0.000 0.473 96 G N -0.933 107.860 108.800 -0.013 0.000 2.132 96 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.234 96 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.234 96 G C -0.007 174.847 174.900 -0.076 0.000 0.989 96 G CA 0.026 45.106 45.100 -0.033 0.000 0.676 96 G HN 0.300 nan 8.290 nan 0.000 0.522 97 I N 0.638 121.164 120.570 -0.074 0.000 2.618 97 I HA 0.169 4.337 4.170 -0.003 0.000 0.284 97 I C 1.564 177.630 176.117 -0.085 0.000 1.146 97 I CA 0.145 61.367 61.300 -0.130 0.000 1.425 97 I CB 0.891 38.840 38.000 -0.086 0.000 1.383 97 I HN 0.101 nan 8.210 nan 0.000 0.562 98 R N 4.079 124.514 120.500 -0.108 0.000 2.290 98 R HA 0.237 4.575 4.340 -0.003 0.000 0.197 98 R C -0.049 176.230 176.300 -0.035 0.000 0.913 98 R CA 0.241 56.308 56.100 -0.054 0.000 1.040 98 R CB 0.544 30.812 30.300 -0.053 0.000 0.992 98 R HN 0.474 nan 8.270 nan 0.000 0.500 99 V N 0.435 120.307 119.914 -0.070 0.000 2.808 99 V HA 0.504 4.623 4.120 -0.003 0.000 0.308 99 V C -1.398 174.601 176.094 -0.158 0.000 1.099 99 V CA -0.777 61.487 62.300 -0.059 0.000 0.920 99 V CB 2.613 34.447 31.823 0.020 0.000 1.014 99 V HN -0.216 nan 8.190 nan 0.000 0.425 100 V N 5.210 124.982 119.914 -0.236 0.000 2.789 100 V HA 0.569 4.688 4.120 -0.003 0.000 0.311 100 V C -0.492 175.473 176.094 -0.215 0.000 1.073 100 V CA -0.606 61.499 62.300 -0.325 0.000 0.921 100 V CB 2.019 33.373 31.823 -0.783 0.000 1.009 100 V HN 0.954 nan 8.190 nan 0.000 0.426 101 E N 2.635 122.740 120.200 -0.159 0.000 2.114 101 E HA 0.496 4.844 4.350 -0.003 0.000 0.266 101 E C -0.498 176.055 176.600 -0.079 0.000 0.896 101 E CA -0.399 55.937 56.400 -0.107 0.000 0.750 101 E CB 1.407 31.044 29.700 -0.104 0.000 1.121 101 E HN 0.867 nan 8.360 nan 0.000 0.413 102 T N 0.949 115.495 114.554 -0.014 0.000 2.928 102 T HA 0.842 5.190 4.350 -0.003 0.000 0.284 102 T C -0.179 174.504 174.700 -0.029 0.000 1.008 102 T CA -0.708 61.415 62.100 0.040 0.000 1.057 102 T CB 1.787 70.767 68.868 0.187 0.000 1.018 102 T HN 0.450 nan 8.240 nan 0.000 0.493 103 A N 0.263 123.039 122.820 -0.073 0.000 2.604 103 A HA 0.964 5.283 4.320 -0.003 0.000 0.295 103 A C 0.163 177.676 177.584 -0.117 0.000 1.067 103 A CA -0.176 51.755 52.037 -0.178 0.000 0.683 103 A CB 1.077 19.972 19.000 -0.174 0.000 1.281 103 A HN 2.359 nan 8.150 nan 0.000 0.407 104 G N 0.782 109.513 108.800 -0.114 0.000 2.434 104 G HA2 0.074 4.032 3.960 -0.003 0.000 0.671 104 G HA3 0.074 4.032 3.960 -0.003 0.000 0.671 104 G C -1.162 173.694 174.900 -0.073 0.000 1.280 104 G CA -0.575 44.447 45.100 -0.129 0.000 0.975 104 G HN 1.037 nan 8.290 nan 0.000 0.510 105 N N 1.423 120.053 118.700 -0.117 0.000 2.515 105 N HA 0.425 5.163 4.740 -0.003 0.000 0.279 105 N C -0.306 175.151 175.510 -0.089 0.000 1.164 105 N CA 0.212 53.201 53.050 -0.102 0.000 0.982 105 N CB 0.774 39.199 38.487 -0.103 0.000 1.170 105 N HN 0.688 nan 8.380 nan 0.000 0.474 106 D N 0.430 120.787 120.400 -0.071 0.000 2.812 106 D HA -0.112 4.527 4.640 -0.003 0.000 0.237 106 D C -1.491 174.789 176.300 -0.034 0.000 1.162 106 D CA 0.118 54.087 54.000 -0.050 0.000 0.740 106 D CB -0.326 40.454 40.800 -0.033 0.000 1.000 106 D HN 0.525 nan 8.370 nan 0.000 0.416 107 P HA -0.014 nan 4.420 nan 0.000 0.235 107 P C 1.725 179.061 177.300 0.060 0.000 1.177 107 P CA 0.863 63.949 63.100 -0.024 0.000 0.785 107 P CB 0.248 31.858 31.700 -0.151 0.000 0.885 108 G N 1.911 110.704 108.800 -0.011 0.000 2.703 108 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.222 108 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.222 108 G C 1.616 176.522 174.900 0.011 0.000 1.183 108 G CA 1.389 46.485 45.100 -0.007 0.000 0.775 108 G HN 0.380 nan 8.290 nan 0.000 0.615 109 E N -0.042 120.150 120.200 -0.013 0.000 2.070 109 E HA -0.272 4.076 4.350 -0.003 0.000 0.197 109 E C 2.285 178.765 176.600 -0.201 0.000 1.004 109 E CA 1.690 58.009 56.400 -0.134 0.000 0.805 109 E CB -0.160 29.392 29.700 -0.246 0.000 0.744 109 E HN 0.722 nan 8.360 nan 0.000 0.451 110 H N 0.061 119.088 119.070 -0.072 0.000 2.363 110 H HA -0.014 4.540 4.556 -0.003 0.000 0.301 110 H C 2.131 177.461 175.328 0.004 0.000 1.074 110 H CA 1.468 57.450 56.048 -0.110 0.000 1.354 110 H CB -0.160 29.596 29.762 -0.011 0.000 1.397 110 H HN 0.200 nan 8.280 nan 0.000 0.516 111 I N 0.516 121.230 120.570 0.240 0.000 2.163 111 I HA -0.308 3.861 4.170 -0.003 0.000 0.243 111 I C 2.629 178.849 176.117 0.171 0.000 1.085 111 I CA 1.130 62.581 61.300 0.251 0.000 1.347 111 I CB -0.414 37.658 38.000 0.121 0.000 1.044 111 I HN 0.343 nan 8.210 nan 0.000 0.408 112 A N 0.323 123.185 122.820 0.070 0.000 1.883 112 A HA -0.277 4.042 4.320 -0.003 0.000 0.217 112 A C 2.210 179.817 177.584 0.038 0.000 1.186 112 A CA 2.120 54.180 52.037 0.038 0.000 0.624 112 A CB -0.586 18.412 19.000 -0.004 0.000 0.822 112 A HN 0.403 nan 8.150 nan 0.000 0.444 113 E N -0.582 119.602 120.200 -0.026 0.000 2.051 113 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 113 E C 1.571 178.224 176.600 0.089 0.000 0.991 113 E CA 1.465 57.842 56.400 -0.037 0.000 0.799 113 E CB -0.477 29.084 29.700 -0.230 0.000 0.748 113 E HN 0.532 nan 8.360 nan 0.000 0.449 114 F N 0.710 120.740 119.950 0.133 0.000 2.126 114 F HA -0.108 4.417 4.527 -0.003 0.000 0.299 114 F C 2.413 178.291 175.800 0.131 0.000 1.096 114 F CA 1.452 59.532 58.000 0.132 0.000 1.255 114 F CB -0.527 38.532 39.000 0.099 0.000 0.997 114 F HN 0.002 nan 8.300 nan 0.000 0.479 115 R N -0.075 120.590 120.500 0.274 0.000 2.091 115 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 115 R C 2.252 178.609 176.300 0.095 0.000 1.136 115 R CA 1.407 57.600 56.100 0.155 0.000 0.959 115 R CB -0.413 29.949 30.300 0.103 0.000 0.856 115 R HN 0.251 nan 8.270 nan 0.000 0.437 116 R N -0.332 120.205 120.500 0.062 0.000 2.159 116 R HA -0.133 4.206 4.340 -0.003 0.000 0.237 116 R C 0.877 177.049 176.300 -0.214 0.000 1.131 116 R CA 1.294 57.340 56.100 -0.091 0.000 0.982 116 R CB -0.207 29.996 30.300 -0.162 0.000 0.868 116 R HN 0.448 nan 8.270 nan 0.000 0.453 117 H N -1.416 117.688 119.070 0.058 0.000 2.505 117 H HA 0.233 4.788 4.556 -0.003 0.000 0.289 117 H C 0.889 176.255 175.328 0.063 0.000 1.052 117 H CA 0.431 56.514 56.048 0.059 0.000 1.156 117 H CB 0.909 30.715 29.762 0.074 0.000 1.507 117 H HN 0.374 nan 8.280 nan 0.000 0.548 118 G N 0.598 109.471 108.800 0.123 0.000 2.153 118 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.252 118 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.252 118 G C -0.072 174.886 174.900 0.096 0.000 0.994 118 G CA 0.406 45.557 45.100 0.084 0.000 0.698 118 G HN 0.272 nan 8.290 nan 0.000 0.521 119 V N 1.212 121.218 119.914 0.153 0.000 2.406 119 V HA 0.315 4.433 4.120 -0.003 0.000 0.272 119 V C 0.970 177.113 176.094 0.082 0.000 1.043 119 V CA -0.635 61.731 62.300 0.111 0.000 0.915 119 V CB 1.363 33.286 31.823 0.166 0.000 0.988 119 V HN 0.337 nan 8.190 nan 0.000 0.466 120 K N 3.191 123.623 120.400 0.052 0.000 2.319 120 K HA 0.489 4.807 4.320 -0.003 0.000 0.265 120 K C -0.738 175.904 176.600 0.071 0.000 1.000 120 K CA -0.270 56.071 56.287 0.090 0.000 0.943 120 K CB 1.213 33.801 32.500 0.147 0.000 0.950 120 K HN 0.436 nan 8.250 nan 0.000 0.485 121 V N 4.036 124.020 119.914 0.116 0.000 2.588 121 V HA 0.391 4.509 4.120 -0.003 0.000 0.304 121 V C -0.357 175.819 176.094 0.137 0.000 1.042 121 V CA -0.794 61.550 62.300 0.072 0.000 0.877 121 V CB 1.644 33.524 31.823 0.096 0.000 0.996 121 V HN 0.595 nan 8.190 nan 0.000 0.425 122 I N 4.395 125.006 120.570 0.067 0.000 2.382 122 I HA 0.410 4.579 4.170 -0.003 0.000 0.286 122 I C -0.426 175.742 176.117 0.084 0.000 1.002 122 I CA -0.416 60.924 61.300 0.067 0.000 1.135 122 I CB 1.201 39.153 38.000 -0.081 0.000 1.288 122 I HN 0.656 nan 8.210 nan 0.000 0.448 123 H N 7.273 126.358 119.070 0.024 0.000 2.476 123 H HA 0.294 4.848 4.556 -0.003 0.000 0.328 123 H C -0.828 174.506 175.328 0.010 0.000 1.073 123 H CA -0.775 55.280 56.048 0.010 0.000 1.229 123 H CB 1.682 31.460 29.762 0.027 0.000 1.432 123 H HN 0.503 nan 8.280 nan 0.000 0.477 124 K N 5.132 125.225 120.400 -0.511 0.000 2.312 124 K HA 0.253 4.572 4.320 -0.003 0.000 0.287 124 K C -1.102 175.228 176.600 -0.449 0.000 1.062 124 K CA -0.300 55.777 56.287 -0.350 0.000 0.934 124 K CB 0.027 32.378 32.500 -0.249 0.000 1.027 124 K HN 0.504 nan 8.250 nan 0.000 0.478 125 C N 1.813 121.024 119.300 -0.148 0.000 2.707 125 C HA 0.390 4.849 4.460 -0.003 0.000 0.313 125 C C 1.242 176.276 174.990 0.074 0.000 1.209 125 C CA -0.833 58.188 59.018 0.005 0.000 1.635 125 C CB 1.449 29.284 27.740 0.158 0.000 2.206 125 C HN 0.890 nan 8.230 nan 0.000 0.485 126 T N -2.378 112.277 114.554 0.168 0.000 3.085 126 T HA 0.571 4.919 4.350 -0.003 0.000 0.264 126 T C 0.047 174.846 174.700 0.165 0.000 1.019 126 T CA 0.439 62.636 62.100 0.162 0.000 0.910 126 T CB 0.101 69.066 68.868 0.161 0.000 1.059 126 T HN 1.301 nan 8.240 nan 0.000 0.542 127 A N 0.066 122.984 122.820 0.164 0.000 2.604 127 A HA 0.687 5.006 4.320 -0.003 0.000 0.295 127 A C 0.753 178.320 177.584 -0.028 0.000 1.067 127 A CA -0.528 51.504 52.037 -0.009 0.000 0.683 127 A CB 0.848 19.709 19.000 -0.231 0.000 1.281 127 A HN 0.001 nan 8.150 nan 0.000 0.407 128 V N 1.852 121.740 119.914 -0.044 0.000 2.332 128 V HA -0.290 3.829 4.120 -0.003 0.000 0.248 128 V C 2.767 178.841 176.094 -0.034 0.000 1.055 128 V CA 2.673 64.962 62.300 -0.018 0.000 1.038 128 V CB -1.148 30.665 31.823 -0.017 0.000 0.651 128 V HN 1.013 nan 8.190 nan 0.000 0.450 129 R N -0.333 120.096 120.500 -0.118 0.000 2.127 129 R HA -0.203 4.136 4.340 -0.003 0.000 0.238 129 R C 2.136 178.421 176.300 -0.026 0.000 1.134 129 R CA 2.014 58.050 56.100 -0.107 0.000 0.975 129 R CB -0.810 29.385 30.300 -0.175 0.000 0.865 129 R HN 0.525 nan 8.270 nan 0.000 0.447 130 H N 1.137 120.237 119.070 0.051 0.000 2.363 130 H HA 0.147 4.701 4.556 -0.003 0.000 0.301 130 H C 2.336 177.719 175.328 0.092 0.000 1.074 130 H CA 1.429 57.520 56.048 0.073 0.000 1.354 130 H CB -0.452 29.367 29.762 0.095 0.000 1.397 130 H HN 0.424 nan 8.280 nan 0.000 0.516 131 A N 1.253 124.195 122.820 0.203 0.000 1.933 131 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 131 A C 2.666 180.317 177.584 0.111 0.000 1.175 131 A CA 1.121 53.253 52.037 0.158 0.000 0.628 131 A CB -0.882 18.186 19.000 0.113 0.000 0.814 131 A HN 0.281 nan 8.150 nan 0.000 0.444 132 L N -0.934 120.337 121.223 0.080 0.000 2.056 132 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 132 L C 2.643 179.545 176.870 0.053 0.000 1.078 132 L CA 1.818 56.691 54.840 0.055 0.000 0.749 132 L CB -0.389 41.691 42.059 0.034 0.000 0.901 132 L HN 0.444 nan 8.230 nan 0.000 0.433 133 K N 0.296 120.735 120.400 0.065 0.000 2.057 133 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 133 K C 2.153 178.767 176.600 0.024 0.000 1.049 133 K CA 1.307 57.622 56.287 0.048 0.000 0.931 133 K CB -0.065 32.476 32.500 0.068 0.000 0.714 133 K HN 0.261 nan 8.250 nan 0.000 0.440 134 A N 1.249 124.089 122.820 0.033 0.000 1.902 134 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 134 A C 1.996 179.597 177.584 0.029 0.000 1.181 134 A CA 1.840 53.873 52.037 -0.008 0.000 0.623 134 A CB -0.567 18.466 19.000 0.054 0.000 0.818 134 A HN 0.571 nan 8.150 nan 0.000 0.443 135 E N -0.579 119.653 120.200 0.054 0.000 2.077 135 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 135 E C 2.080 178.701 176.600 0.035 0.000 0.989 135 E CA 0.838 57.269 56.400 0.052 0.000 0.800 135 E CB -0.047 29.686 29.700 0.054 0.000 0.746 135 E HN 0.367 nan 8.360 nan 0.000 0.452 136 R N 0.161 120.677 120.500 0.027 0.000 2.148 136 R HA -0.058 4.280 4.340 -0.003 0.000 0.227 136 R C 2.272 178.581 176.300 0.014 0.000 1.103 136 R CA 0.596 56.707 56.100 0.019 0.000 0.983 136 R CB -0.396 29.914 30.300 0.017 0.000 0.874 136 R HN 0.348 nan 8.270 nan 0.000 0.451 137 L N -0.381 120.847 121.223 0.010 0.000 2.552 137 L HA 0.089 4.427 4.340 -0.003 0.000 0.227 137 L C 0.992 177.873 176.870 0.019 0.000 1.146 137 L CA 0.687 55.530 54.840 0.005 0.000 0.858 137 L CB -0.094 41.956 42.059 -0.015 0.000 0.969 137 L HN 0.387 nan 8.230 nan 0.000 0.451 138 G N 0.433 109.249 108.800 0.027 0.000 2.131 138 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.201 138 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.201 138 G C 0.309 175.241 174.900 0.053 0.000 1.000 138 G CA 0.041 45.163 45.100 0.036 0.000 0.680 138 G HN 0.185 nan 8.290 nan 0.000 0.514 139 V N -2.297 117.655 119.914 0.065 0.000 3.237 139 V HA 0.543 4.661 4.120 -0.003 0.000 0.305 139 V C 1.210 177.366 176.094 0.103 0.000 1.096 139 V CA 1.054 63.411 62.300 0.096 0.000 1.130 139 V CB 0.856 32.750 31.823 0.118 0.000 1.048 139 V HN 0.121 nan 8.190 nan 0.000 0.484 140 D N 1.585 122.068 120.400 0.138 0.000 2.289 140 D HA 0.491 5.129 4.640 -0.003 0.000 0.207 140 D C 0.582 177.003 176.300 0.202 0.000 0.966 140 D CA 1.533 55.610 54.000 0.128 0.000 0.868 140 D CB 0.321 41.192 40.800 0.118 0.000 0.943 140 D HN 1.105 nan 8.370 nan 0.000 0.514 141 A N -0.557 122.423 122.820 0.267 0.000 2.586 141 A HA 0.581 4.899 4.320 -0.003 0.000 0.291 141 A C -1.716 175.988 177.584 0.200 0.000 1.062 141 A CA -0.645 51.558 52.037 0.276 0.000 0.666 141 A CB 1.127 20.416 19.000 0.481 0.000 1.281 141 A HN -0.095 nan 8.150 nan 0.000 0.421 142 V N 0.620 120.629 119.914 0.158 0.000 2.680 142 V HA 0.718 4.837 4.120 -0.003 0.000 0.309 142 V C 0.203 176.339 176.094 0.070 0.000 1.052 142 V CA -0.467 61.907 62.300 0.122 0.000 0.908 142 V CB 2.032 33.929 31.823 0.123 0.000 1.001 142 V HN 1.006 nan 8.190 nan 0.000 0.431 143 S N 5.199 120.914 115.700 0.024 0.000 2.420 143 S HA 0.527 4.995 4.470 -0.003 0.000 0.313 143 S C -0.448 174.149 174.600 -0.004 0.000 1.079 143 S CA -0.651 57.539 58.200 -0.017 0.000 1.104 143 S CB 0.073 63.239 63.200 -0.057 0.000 0.969 143 S HN 0.466 nan 8.310 nan 0.000 0.471 144 I N 4.718 125.297 120.570 0.015 0.000 2.294 144 I HA 0.253 4.421 4.170 -0.003 0.000 0.295 144 I C 0.280 176.433 176.117 0.059 0.000 1.098 144 I CA -0.354 60.972 61.300 0.044 0.000 1.277 144 I CB 0.388 38.420 38.000 0.054 0.000 1.434 144 I HN 0.542 nan 8.210 nan 0.000 0.498 145 D N 5.521 125.953 120.400 0.054 0.000 2.316 145 D HA 0.385 5.024 4.640 -0.003 0.000 0.245 145 D C 0.520 176.871 176.300 0.085 0.000 1.171 145 D CA 0.201 54.239 54.000 0.064 0.000 0.856 145 D CB 1.769 42.591 40.800 0.037 0.000 1.090 145 D HN 0.668 nan 8.370 nan 0.000 0.476 146 G N 1.412 110.269 108.800 0.095 0.000 2.522 146 G HA2 0.083 4.041 3.960 -0.003 0.000 0.304 146 G HA3 0.083 4.041 3.960 -0.003 0.000 0.304 146 G C 0.695 175.667 174.900 0.120 0.000 1.210 146 G CA -0.578 44.587 45.100 0.108 0.000 0.960 146 G HN 0.432 nan 8.290 nan 0.000 0.497 147 F N 0.143 120.083 119.950 -0.016 0.000 2.236 147 F HA -0.132 4.394 4.527 -0.003 0.000 0.302 147 F C 2.396 178.168 175.800 -0.047 0.000 1.073 147 F CA 1.937 59.921 58.000 -0.027 0.000 1.336 147 F CB 0.089 39.072 39.000 -0.029 0.000 1.040 147 F HN 0.523 nan 8.300 nan 0.000 0.507 148 E N -0.064 120.088 120.200 -0.080 0.000 2.268 148 E HA -0.092 4.257 4.350 -0.003 0.000 0.195 148 E C 1.347 177.825 176.600 -0.203 0.000 0.995 148 E CA 0.868 57.151 56.400 -0.195 0.000 0.836 148 E CB -0.761 28.839 29.700 -0.167 0.000 0.763 148 E HN 0.501 nan 8.360 nan 0.000 0.491 149 C N 0.577 119.796 119.300 -0.134 0.000 2.665 149 C HA 0.513 4.972 4.460 -0.003 0.000 0.416 149 C C 1.040 175.955 174.990 -0.126 0.000 1.305 149 C CA -1.307 57.654 59.018 -0.095 0.000 1.903 149 C CB -0.280 27.441 27.740 -0.032 0.000 2.704 149 C HN 0.347 nan 8.230 nan 0.000 0.629 150 A N 4.316 127.083 122.820 -0.088 0.000 2.351 150 A HA 0.708 5.026 4.320 -0.003 0.000 0.257 150 A C 1.110 178.649 177.584 -0.074 0.000 1.087 150 A CA 0.799 52.780 52.037 -0.093 0.000 0.798 150 A CB -0.508 18.465 19.000 -0.045 0.000 1.033 150 A HN 3.119 nan 8.150 nan 0.000 0.488 151 G N 0.464 109.201 108.800 -0.106 0.000 2.484 151 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.225 151 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.225 151 G C -0.485 174.291 174.900 -0.206 0.000 1.250 151 G CA 0.094 45.132 45.100 -0.104 0.000 0.926 151 G HN 1.325 nan 8.290 nan 0.000 0.581 152 H N 2.465 121.517 119.070 -0.030 0.000 2.690 152 H HA 0.486 5.040 4.556 -0.003 0.000 0.289 152 H C -1.184 174.139 175.328 -0.008 0.000 1.089 152 H CA -0.943 55.093 56.048 -0.020 0.000 1.299 152 H CB 1.573 31.322 29.762 -0.022 0.000 1.405 152 H HN 0.390 nan 8.280 nan 0.000 0.463 153 P HA 0.149 nan 4.420 nan 0.000 0.255 153 P C 0.613 177.998 177.300 0.142 0.000 1.248 153 P CA 0.659 63.815 63.100 0.094 0.000 0.807 153 P CB 0.840 32.578 31.700 0.063 0.000 1.150 154 G N 1.605 110.492 108.800 0.144 0.000 2.681 154 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.220 154 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.220 154 G C 0.059 175.043 174.900 0.140 0.000 1.353 154 G CA -0.250 44.936 45.100 0.143 0.000 0.872 154 G HN 0.151 nan 8.290 nan 0.000 0.557 155 E N 0.004 120.275 120.200 0.120 0.000 2.538 155 E HA 0.152 4.500 4.350 -0.003 0.000 0.207 155 E C 0.934 177.570 176.600 0.060 0.000 1.002 155 E CA 0.286 56.743 56.400 0.095 0.000 0.952 155 E CB 0.465 30.210 29.700 0.075 0.000 1.031 155 E HN 0.497 nan 8.360 nan 0.000 0.476 156 D N 1.108 121.541 120.400 0.055 0.000 2.289 156 D HA -0.059 4.579 4.640 -0.003 0.000 0.207 156 D C -0.311 175.950 176.300 -0.066 0.000 0.966 156 D CA 0.438 54.437 54.000 -0.000 0.000 0.868 156 D CB 0.118 40.918 40.800 0.000 0.000 0.943 156 D HN -0.022 nan 8.370 nan 0.000 0.514 157 D N 0.338 120.702 120.400 -0.060 0.000 2.746 157 D HA -0.156 4.483 4.640 -0.003 0.000 0.241 157 D C -0.613 175.451 176.300 -0.393 0.000 1.140 157 D CA 0.417 54.191 54.000 -0.378 0.000 0.707 157 D CB -0.931 39.519 40.800 -0.582 0.000 1.034 157 D HN 0.287 nan 8.370 nan 0.000 0.423 158 I N 0.201 120.697 120.570 -0.123 0.000 2.382 158 I HA 0.311 4.479 4.170 -0.003 0.000 0.285 158 I C -1.992 174.145 176.117 0.034 0.000 1.007 158 I CA -2.046 59.210 61.300 -0.073 0.000 1.142 158 I CB 1.246 39.230 38.000 -0.026 0.000 1.289 158 I HN -0.263 nan 8.210 nan 0.000 0.453 159 P HA 0.170 nan 4.420 nan 0.000 0.272 159 P C 1.197 178.532 177.300 0.058 0.000 1.240 159 P CA -0.103 63.056 63.100 0.098 0.000 0.791 159 P CB 0.916 32.659 31.700 0.072 0.000 0.978 160 G N 0.786 109.616 108.800 0.050 0.000 2.450 160 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.220 160 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.220 160 G C 1.274 176.212 174.900 0.063 0.000 1.130 160 G CA 0.436 45.577 45.100 0.069 0.000 0.760 160 G HN 0.467 nan 8.290 nan 0.000 0.557 161 L N 0.440 121.681 121.223 0.029 0.000 2.127 161 L HA -0.020 4.318 4.340 -0.003 0.000 0.211 161 L C 2.559 179.445 176.870 0.027 0.000 1.089 161 L CA 1.563 56.420 54.840 0.028 0.000 0.757 161 L CB -0.077 41.986 42.059 0.007 0.000 0.899 161 L HN 0.106 nan 8.230 nan 0.000 0.434 162 V N -1.943 117.984 119.914 0.021 0.000 3.048 162 V HA -0.010 4.108 4.120 -0.003 0.000 0.241 162 V C 2.018 178.124 176.094 0.020 0.000 1.129 162 V CA 0.756 63.064 62.300 0.013 0.000 1.128 162 V CB 0.270 32.091 31.823 -0.003 0.000 0.849 162 V HN 0.364 nan 8.190 nan 0.000 0.475 163 L N 0.049 121.289 121.223 0.029 0.000 2.083 163 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 163 L C 2.113 179.009 176.870 0.044 0.000 1.083 163 L CA 1.946 56.807 54.840 0.035 0.000 0.752 163 L CB -0.448 41.641 42.059 0.050 0.000 0.899 163 L HN 0.204 nan 8.230 nan 0.000 0.433 164 L N 0.162 121.420 121.223 0.059 0.000 1.994 164 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 164 L C -0.209 176.686 176.870 0.042 0.000 1.071 164 L CA 1.419 56.295 54.840 0.060 0.000 0.745 164 L CB -2.078 40.031 42.059 0.085 0.000 0.892 164 L HN 0.258 nan 8.230 nan 0.000 0.431 165 P HA -0.150 nan 4.420 nan 0.000 0.219 165 P C 1.314 178.628 177.300 0.023 0.000 1.150 165 P CA 1.776 64.894 63.100 0.029 0.000 0.814 165 P CB 0.073 31.789 31.700 0.026 0.000 0.787 166 A N 0.691 123.523 122.820 0.021 0.000 1.933 166 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 166 A C 2.482 180.076 177.584 0.017 0.000 1.175 166 A CA 2.048 54.094 52.037 0.014 0.000 0.628 166 A CB -1.432 17.573 19.000 0.008 0.000 0.814 166 A HN 0.237 nan 8.150 nan 0.000 0.444 167 A N -0.253 122.582 122.820 0.025 0.000 1.897 167 A HA 0.278 4.596 4.320 -0.003 0.000 0.215 167 A C 2.468 180.071 177.584 0.030 0.000 1.181 167 A CA 1.695 53.750 52.037 0.029 0.000 0.620 167 A CB -0.955 18.068 19.000 0.038 0.000 0.821 167 A HN 1.027 nan 8.150 nan 0.000 0.443 168 A N 0.360 123.198 122.820 0.030 0.000 2.019 168 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 168 A C 1.785 179.384 177.584 0.026 0.000 1.164 168 A CA 1.787 53.842 52.037 0.030 0.000 0.644 168 A CB -0.625 18.393 19.000 0.029 0.000 0.805 168 A HN 0.517 nan 8.150 nan 0.000 0.449 169 N N -0.443 118.270 118.700 0.022 0.000 2.381 169 N HA -0.075 4.663 4.740 -0.003 0.000 0.182 169 N C 1.617 177.137 175.510 0.017 0.000 1.025 169 N CA 1.156 54.217 53.050 0.018 0.000 0.888 169 N CB -0.173 38.322 38.487 0.014 0.000 0.965 169 N HN 0.619 nan 8.380 nan 0.000 0.438 170 R N -1.237 119.274 120.500 0.019 0.000 2.342 170 R HA 0.241 4.580 4.340 -0.003 0.000 0.204 170 R C -0.034 176.281 176.300 0.025 0.000 0.882 170 R CA -0.263 55.849 56.100 0.019 0.000 1.041 170 R CB 0.681 30.991 30.300 0.015 0.000 1.188 170 R HN -0.006 nan 8.270 nan 0.000 0.598 171 L N 1.136 122.378 121.223 0.031 0.000 2.439 171 L HA 0.262 4.600 4.340 -0.003 0.000 0.261 171 L C 1.311 178.203 176.870 0.037 0.000 1.153 171 L CA 0.571 55.434 54.840 0.038 0.000 0.808 171 L CB 0.985 43.073 42.059 0.049 0.000 1.126 171 L HN 0.140 nan 8.230 nan 0.000 0.460 172 R N 0.612 121.135 120.500 0.039 0.000 2.225 172 R HA 0.142 4.480 4.340 -0.003 0.000 0.194 172 R C 0.291 176.617 176.300 0.043 0.000 0.949 172 R CA 0.055 56.176 56.100 0.035 0.000 1.088 172 R CB 0.425 30.742 30.300 0.028 0.000 1.106 172 R HN 0.589 nan 8.270 nan 0.000 0.566 173 V N 1.378 121.324 119.914 0.053 0.000 3.051 173 V HA 0.240 4.359 4.120 -0.003 0.000 0.306 173 V C -2.213 173.934 176.094 0.087 0.000 1.083 173 V CA -1.979 60.360 62.300 0.065 0.000 1.104 173 V CB 0.127 31.998 31.823 0.079 0.000 1.027 173 V HN 0.008 nan 8.190 nan 0.000 0.483 174 P HA 0.257 nan 4.420 nan 0.000 0.267 174 P C -0.590 176.803 177.300 0.154 0.000 1.200 174 P CA 0.256 63.445 63.100 0.148 0.000 0.772 174 P CB 0.474 32.304 31.700 0.216 0.000 0.855 175 I N 2.811 123.449 120.570 0.113 0.000 2.441 175 I HA 0.374 4.543 4.170 -0.003 0.000 0.295 175 I C 0.385 176.510 176.117 0.013 0.000 0.994 175 I CA -0.905 60.436 61.300 0.068 0.000 1.144 175 I CB 1.418 39.441 38.000 0.039 0.000 1.314 175 I HN 0.128 nan 8.210 nan 0.000 0.445 176 I N 5.336 125.890 120.570 -0.028 0.000 2.362 176 I HA 0.445 4.613 4.170 -0.003 0.000 0.289 176 I C 0.277 176.303 176.117 -0.152 0.000 0.994 176 I CA -0.482 60.722 61.300 -0.161 0.000 1.158 176 I CB 1.787 39.677 38.000 -0.183 0.000 1.315 176 I HN 0.583 nan 8.210 nan 0.000 0.451 177 A N 4.709 127.376 122.820 -0.255 0.000 2.366 177 A HA 0.616 4.935 4.320 -0.003 0.000 0.272 177 A C -0.062 177.425 177.584 -0.161 0.000 1.135 177 A CA -0.102 51.807 52.037 -0.214 0.000 0.804 177 A CB 0.732 19.455 19.000 -0.461 0.000 1.064 177 A HN 0.607 nan 8.150 nan 0.000 0.499 178 S N 1.298 117.074 115.700 0.127 0.000 2.538 178 S HA 0.737 5.205 4.470 -0.003 0.000 0.288 178 S C -0.290 174.471 174.600 0.268 0.000 1.108 178 S CA 0.418 58.727 58.200 0.181 0.000 0.971 178 S CB 1.074 64.306 63.200 0.053 0.000 1.041 178 S HN 2.593 nan 8.310 nan 0.000 0.483 179 G N 2.025 110.976 108.800 0.251 0.000 3.434 179 G HA2 0.422 4.380 3.960 -0.003 0.000 0.686 179 G HA3 0.422 4.380 3.960 -0.003 0.000 0.686 179 G C 0.786 175.575 174.900 -0.185 0.000 1.099 179 G CA 0.165 45.295 45.100 0.050 0.000 0.931 179 G HN 2.101 nan 8.290 nan 0.000 0.520 180 G N -0.086 108.580 108.800 -0.223 0.000 2.157 180 G HA2 -0.064 3.895 3.960 -0.003 0.000 0.248 180 G HA3 -0.064 3.895 3.960 -0.003 0.000 0.248 180 G C 0.294 174.871 174.900 -0.538 0.000 0.979 180 G CA 0.681 45.542 45.100 -0.398 0.000 0.650 180 G HN 1.583 nan 8.290 nan 0.000 0.529 181 F N -0.143 119.761 119.950 -0.076 0.000 2.421 181 F HA 0.695 5.220 4.527 -0.002 0.000 0.337 181 F C 0.916 176.645 175.800 -0.119 0.000 1.105 181 F CA -0.035 57.910 58.000 -0.093 0.000 1.049 181 F CB 2.115 41.055 39.000 -0.100 0.000 1.139 181 F HN 0.158 nan 8.300 nan 0.000 0.479 182 A N 0.915 123.759 122.820 0.039 0.000 2.334 182 A HA 0.266 4.585 4.320 -0.003 0.000 0.184 182 A C -0.385 177.157 177.584 -0.070 0.000 1.594 182 A CA 0.166 52.169 52.037 -0.056 0.000 1.162 182 A CB -0.002 18.955 19.000 -0.072 0.000 1.426 182 A HN 0.688 nan 8.150 nan 0.000 0.494 183 D N -3.236 117.145 120.400 -0.031 0.000 2.798 183 D HA 0.451 5.089 4.640 -0.003 0.000 0.308 183 D C 1.195 177.473 176.300 -0.038 0.000 1.187 183 D CA 0.259 54.231 54.000 -0.046 0.000 1.033 183 D CB 0.133 40.911 40.800 -0.037 0.000 1.445 183 D HN 0.017 nan 8.370 nan 0.000 0.550 184 G N -0.659 108.115 108.800 -0.043 0.000 2.432 184 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 184 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 184 G C 1.331 176.218 174.900 -0.022 0.000 1.135 184 G CA 0.619 45.691 45.100 -0.047 0.000 0.767 184 G HN 0.389 nan 8.290 nan 0.000 0.550 185 R N -0.008 120.492 120.500 0.001 0.000 2.081 185 R HA -0.021 4.318 4.340 -0.003 0.000 0.235 185 R C 2.926 179.253 176.300 0.045 0.000 1.131 185 R CA 1.075 57.186 56.100 0.017 0.000 0.960 185 R CB -0.571 29.735 30.300 0.011 0.000 0.856 185 R HN 0.342 nan 8.270 nan 0.000 0.436 186 G N 1.253 110.100 108.800 0.079 0.000 2.418 186 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.217 186 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.217 186 G C 1.414 176.435 174.900 0.202 0.000 1.158 186 G CA 0.162 45.408 45.100 0.245 0.000 0.771 186 G HN 0.141 nan 8.290 nan 0.000 0.545 187 L N 0.492 121.714 121.223 -0.001 0.000 1.989 187 L HA -0.120 4.219 4.340 -0.003 0.000 0.211 187 L C 2.985 179.762 176.870 -0.155 0.000 1.071 187 L CA 1.397 56.127 54.840 -0.182 0.000 0.749 187 L CB -0.343 41.550 42.059 -0.278 0.000 0.890 187 L HN 0.155 nan 8.230 nan 0.000 0.431 188 V N 0.161 120.025 119.914 -0.084 0.000 2.343 188 V HA -0.297 3.822 4.120 -0.003 0.000 0.247 188 V C 2.811 178.914 176.094 0.015 0.000 1.051 188 V CA 1.686 63.973 62.300 -0.022 0.000 1.036 188 V CB -0.999 30.844 31.823 0.032 0.000 0.654 188 V HN 0.593 nan 8.190 nan 0.000 0.451 189 A N 0.063 122.912 122.820 0.050 0.000 1.883 189 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 189 A C 2.454 180.090 177.584 0.087 0.000 1.186 189 A CA 2.293 54.380 52.037 0.084 0.000 0.624 189 A CB -0.891 18.184 19.000 0.124 0.000 0.822 189 A HN 0.583 nan 8.150 nan 0.000 0.444 190 A N -0.243 122.622 122.820 0.076 0.000 1.883 190 A HA -0.086 4.233 4.320 -0.003 0.000 0.217 190 A C 2.193 179.740 177.584 -0.061 0.000 1.186 190 A CA 1.623 53.635 52.037 -0.041 0.000 0.624 190 A CB -0.687 18.066 19.000 -0.412 0.000 0.822 190 A HN 0.490 nan 8.150 nan 0.000 0.444 191 L N -0.873 120.306 121.223 -0.073 0.000 2.046 191 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 191 L C 3.069 179.948 176.870 0.015 0.000 1.077 191 L CA 1.085 55.905 54.840 -0.033 0.000 0.747 191 L CB -0.575 41.471 42.059 -0.021 0.000 0.896 191 L HN 0.436 nan 8.230 nan 0.000 0.432 192 A N -0.341 122.496 122.820 0.027 0.000 1.969 192 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 192 A C 2.044 179.649 177.584 0.034 0.000 1.169 192 A CA 1.222 53.282 52.037 0.038 0.000 0.635 192 A CB -0.454 18.571 19.000 0.042 0.000 0.810 192 A HN 0.267 nan 8.150 nan 0.000 0.445 193 L N -1.465 119.780 121.223 0.036 0.000 2.465 193 L HA 0.147 4.485 4.340 -0.003 0.000 0.224 193 L C 1.826 178.714 176.870 0.031 0.000 1.145 193 L CA 1.453 56.316 54.840 0.039 0.000 0.834 193 L CB -0.660 41.434 42.059 0.057 0.000 0.944 193 L HN 0.665 nan 8.230 nan 0.000 0.451 194 G N -2.483 106.332 108.800 0.024 0.000 2.227 194 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.168 194 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.168 194 G C 0.474 175.383 174.900 0.016 0.000 1.006 194 G CA -0.047 45.067 45.100 0.024 0.000 0.684 194 G HN 0.597 nan 8.290 nan 0.000 0.489 195 A N 0.091 122.906 122.820 -0.008 0.000 2.271 195 A HA 0.661 4.980 4.320 -0.003 0.000 0.288 195 A C 0.683 178.246 177.584 -0.035 0.000 1.094 195 A CA 0.424 52.438 52.037 -0.039 0.000 0.828 195 A CB 0.556 19.489 19.000 -0.112 0.000 1.091 195 A HN 0.094 nan 8.150 nan 0.000 0.493 196 D N -0.408 119.975 120.400 -0.028 0.000 2.433 196 D HA 0.455 5.093 4.640 -0.003 0.000 0.211 196 D C 0.195 176.463 176.300 -0.055 0.000 1.114 196 D CA 1.231 55.246 54.000 0.025 0.000 0.837 196 D CB 0.763 41.644 40.800 0.135 0.000 0.984 196 D HN 0.765 nan 8.370 nan 0.000 0.505 197 A N 0.635 123.307 122.820 -0.246 0.000 2.515 197 A HA 0.602 4.921 4.320 -0.003 0.000 0.292 197 A C -1.641 175.625 177.584 -0.531 0.000 1.065 197 A CA -0.881 50.871 52.037 -0.474 0.000 0.641 197 A CB 0.602 18.965 19.000 -1.062 0.000 1.306 197 A HN 0.089 nan 8.150 nan 0.000 0.441 198 I N -1.456 118.776 120.570 -0.563 0.000 2.689 198 I HA 0.815 4.983 4.170 -0.003 0.000 0.299 198 I C -0.750 175.137 176.117 -0.383 0.000 1.059 198 I CA -0.825 60.124 61.300 -0.585 0.000 1.055 198 I CB 2.252 39.840 38.000 -0.686 0.000 1.243 198 I HN 0.640 nan 8.210 nan 0.000 0.425 199 N N 5.048 123.594 118.700 -0.257 0.000 2.361 199 N HA 0.733 5.471 4.740 -0.003 0.000 0.302 199 N C -1.423 174.108 175.510 0.036 0.000 1.074 199 N CA -0.539 52.458 53.050 -0.088 0.000 0.850 199 N CB 1.746 40.187 38.487 -0.076 0.000 1.228 199 N HN 0.752 nan 8.380 nan 0.000 0.491 200 M N 1.275 120.960 119.600 0.142 0.000 2.550 200 M HA 0.460 4.939 4.480 -0.003 0.000 0.292 200 M C 0.421 176.879 176.300 0.262 0.000 1.221 200 M CA -0.848 54.536 55.300 0.141 0.000 0.873 200 M CB 2.560 35.128 32.600 -0.053 0.000 1.727 200 M HN 0.725 nan 8.290 nan 0.000 0.459 201 G N -0.137 108.760 108.800 0.160 0.000 2.561 201 G HA2 0.041 3.999 3.960 -0.003 0.000 0.197 201 G HA3 0.041 3.999 3.960 -0.003 0.000 0.197 201 G C 0.946 175.934 174.900 0.146 0.000 1.250 201 G CA 0.346 45.552 45.100 0.177 0.000 0.703 201 G HN 0.619 nan 8.290 nan 0.000 0.625 202 T N 1.442 116.041 114.554 0.075 0.000 2.665 202 T HA -0.181 4.168 4.350 -0.003 0.000 0.268 202 T C 2.356 177.073 174.700 0.029 0.000 1.035 202 T CA 1.820 63.958 62.100 0.064 0.000 1.151 202 T CB -0.142 68.736 68.868 0.018 0.000 0.862 202 T HN 0.225 nan 8.240 nan 0.000 0.438 203 R N 0.698 121.156 120.500 -0.070 0.000 2.105 203 R HA -0.029 4.309 4.340 -0.003 0.000 0.239 203 R C 1.758 177.931 176.300 -0.211 0.000 1.135 203 R CA 1.473 57.459 56.100 -0.191 0.000 0.967 203 R CB -0.961 29.127 30.300 -0.353 0.000 0.861 203 R HN 0.393 nan 8.270 nan 0.000 0.442 204 F N -0.082 119.880 119.950 0.019 0.000 2.456 204 F HA 0.091 4.617 4.527 -0.003 0.000 0.298 204 F C 1.789 177.601 175.800 0.019 0.000 1.104 204 F CA 0.516 58.522 58.000 0.011 0.000 1.435 204 F CB -0.186 38.813 39.000 -0.001 0.000 1.078 204 F HN -0.023 nan 8.300 nan 0.000 0.546 205 L N -0.633 120.701 121.223 0.186 0.000 2.093 205 L HA -0.089 4.250 4.340 -0.003 0.000 0.208 205 L C 1.779 178.723 176.870 0.122 0.000 1.085 205 L CA 0.877 55.809 54.840 0.153 0.000 0.755 205 L CB -0.688 41.486 42.059 0.192 0.000 0.904 205 L HN 0.044 nan 8.230 nan 0.000 0.435 206 A N 0.392 123.268 122.820 0.093 0.000 3.202 206 A HA 0.351 4.670 4.320 -0.003 0.000 0.258 206 A C 0.328 177.942 177.584 0.049 0.000 1.572 206 A CA -0.068 52.007 52.037 0.063 0.000 1.241 206 A CB -0.890 18.134 19.000 0.041 0.000 1.127 206 A HN 0.352 nan 8.150 nan 0.000 0.648 207 T N -3.988 110.610 114.554 0.074 0.000 2.906 207 T HA 0.487 4.835 4.350 -0.003 0.000 0.295 207 T C 0.850 175.585 174.700 0.058 0.000 1.075 207 T CA -0.850 61.295 62.100 0.074 0.000 1.005 207 T CB 1.310 70.261 68.868 0.138 0.000 1.136 207 T HN 0.330 nan 8.240 nan 0.000 0.498 208 R N 0.414 120.941 120.500 0.045 0.000 2.081 208 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 208 R C 1.783 178.097 176.300 0.024 0.000 1.131 208 R CA 1.807 57.924 56.100 0.028 0.000 0.960 208 R CB -0.284 30.029 30.300 0.022 0.000 0.856 208 R HN 0.705 nan 8.270 nan 0.000 0.436 209 E N 0.096 120.315 120.200 0.032 0.000 2.274 209 E HA -0.058 4.290 4.350 -0.003 0.000 0.194 209 E C 0.427 177.034 176.600 0.012 0.000 0.996 209 E CA 0.228 56.638 56.400 0.016 0.000 0.840 209 E CB -0.065 29.642 29.700 0.012 0.000 0.772 209 E HN 0.179 nan 8.360 nan 0.000 0.491 210 C N 3.805 123.124 119.300 0.032 0.000 2.601 210 C HA 0.032 4.490 4.460 -0.003 0.000 0.405 210 C C -1.704 173.293 174.990 0.012 0.000 1.441 210 C CA -1.565 57.468 59.018 0.025 0.000 1.555 210 C CB 0.040 27.815 27.740 0.058 0.000 2.450 210 C HN 0.224 nan 8.230 nan 0.000 0.614 211 P HA 0.136 nan 4.420 nan 0.000 0.232 211 P C -0.287 177.026 177.300 0.021 0.000 1.738 211 P CA 0.618 63.719 63.100 0.001 0.000 0.948 211 P CB -0.775 30.921 31.700 -0.008 0.000 1.943 212 I N -3.969 116.624 120.570 0.038 0.000 3.002 212 I HA 0.491 4.659 4.170 -0.003 0.000 0.310 212 I C 0.067 176.232 176.117 0.080 0.000 1.087 212 I CA -1.593 59.763 61.300 0.093 0.000 1.017 212 I CB 1.795 39.883 38.000 0.147 0.000 1.226 212 I HN -0.141 nan 8.210 nan 0.000 0.443 213 H N 4.543 123.618 119.070 0.008 0.000 3.001 213 H HA 0.129 4.683 4.556 -0.003 0.000 0.334 213 H C -1.767 173.542 175.328 -0.031 0.000 1.034 213 H CA -0.829 55.202 56.048 -0.028 0.000 1.420 213 H CB 1.538 31.260 29.762 -0.067 0.000 1.405 213 H HN 0.459 nan 8.280 nan 0.000 0.593 214 P HA -0.150 nan 4.420 nan 0.000 0.219 214 P C 0.986 178.346 177.300 0.100 0.000 1.146 214 P CA 1.550 64.631 63.100 -0.031 0.000 0.808 214 P CB 0.048 31.673 31.700 -0.126 0.000 0.779 215 A N -0.186 122.825 122.820 0.318 0.000 2.015 215 A HA -0.052 4.267 4.320 -0.003 0.000 0.219 215 A C 2.371 179.964 177.584 0.014 0.000 1.163 215 A CA 1.298 53.422 52.037 0.146 0.000 0.646 215 A CB -1.365 17.676 19.000 0.068 0.000 0.806 215 A HN 0.095 nan 8.150 nan 0.000 0.448 216 V N 0.174 120.076 119.914 -0.020 0.000 2.379 216 V HA -0.218 3.900 4.120 -0.003 0.000 0.245 216 V C 2.313 178.414 176.094 0.011 0.000 1.044 216 V CA 2.112 64.318 62.300 -0.157 0.000 1.036 216 V CB -0.654 31.041 31.823 -0.214 0.000 0.664 216 V HN 0.528 nan 8.190 nan 0.000 0.453 217 K N 0.840 121.273 120.400 0.055 0.000 2.097 217 K HA -0.101 4.218 4.320 -0.003 0.000 0.206 217 K C 2.283 178.928 176.600 0.074 0.000 1.049 217 K CA 1.475 57.809 56.287 0.078 0.000 0.933 217 K CB -0.404 32.130 32.500 0.058 0.000 0.717 217 K HN 0.466 nan 8.250 nan 0.000 0.442 218 A N 1.611 124.467 122.820 0.059 0.000 1.930 218 A HA -0.047 4.272 4.320 -0.003 0.000 0.217 218 A C 2.388 180.016 177.584 0.073 0.000 1.175 218 A CA 1.599 53.669 52.037 0.055 0.000 0.627 218 A CB -0.554 18.472 19.000 0.044 0.000 0.815 218 A HN 0.313 nan 8.150 nan 0.000 0.443 219 A N 0.028 122.906 122.820 0.096 0.000 1.902 219 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 219 A C 2.093 179.788 177.584 0.186 0.000 1.181 219 A CA 1.474 53.602 52.037 0.152 0.000 0.623 219 A CB -0.568 18.566 19.000 0.223 0.000 0.818 219 A HN 0.492 nan 8.150 nan 0.000 0.443 220 I N -0.867 119.829 120.570 0.210 0.000 2.252 220 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 220 I C 2.771 178.942 176.117 0.090 0.000 1.102 220 I CA 1.247 62.651 61.300 0.174 0.000 1.385 220 I CB -0.334 37.778 38.000 0.188 0.000 1.064 220 I HN 0.291 nan 8.210 nan 0.000 0.414 221 R N 0.774 121.318 120.500 0.074 0.000 2.081 221 R HA -0.123 4.216 4.340 -0.003 0.000 0.235 221 R C 2.406 178.727 176.300 0.035 0.000 1.131 221 R CA 1.565 57.690 56.100 0.043 0.000 0.960 221 R CB -0.493 29.829 30.300 0.036 0.000 0.856 221 R HN 0.357 nan 8.270 nan 0.000 0.436 222 A N 1.475 124.322 122.820 0.045 0.000 1.968 222 A HA 0.127 4.445 4.320 -0.003 0.000 0.217 222 A C 1.207 178.808 177.584 0.028 0.000 1.169 222 A CA 0.800 52.858 52.037 0.034 0.000 0.638 222 A CB -0.224 18.800 19.000 0.039 0.000 0.812 222 A HN 0.353 nan 8.150 nan 0.000 0.446 223 A N 1.190 124.033 122.820 0.037 0.000 2.462 223 A HA 0.445 4.764 4.320 -0.003 0.000 0.243 223 A C 0.069 177.650 177.584 -0.004 0.000 1.076 223 A CA 0.098 52.145 52.037 0.017 0.000 0.773 223 A CB -0.063 18.948 19.000 0.019 0.000 1.010 223 A HN 0.593 nan 8.150 nan 0.000 0.493 224 D N 0.563 120.953 120.400 -0.016 0.000 2.478 224 D HA 0.233 4.872 4.640 -0.003 0.000 0.263 224 D C 1.124 177.399 176.300 -0.041 0.000 1.153 224 D CA -0.057 53.928 54.000 -0.025 0.000 1.038 224 D CB 0.265 41.052 40.800 -0.021 0.000 1.120 224 D HN 0.528 nan 8.370 nan 0.000 0.564 225 E N 0.286 120.459 120.200 -0.045 0.000 2.265 225 E HA -0.238 4.111 4.350 -0.003 0.000 0.196 225 E C 0.975 177.536 176.600 -0.065 0.000 0.996 225 E CA 0.871 57.236 56.400 -0.059 0.000 0.832 225 E CB -0.301 29.366 29.700 -0.056 0.000 0.756 225 E HN 0.524 nan 8.360 nan 0.000 0.491 226 R N 0.513 120.981 120.500 -0.053 0.000 2.334 226 R HA 0.190 4.528 4.340 -0.003 0.000 0.220 226 R C 1.003 177.266 176.300 -0.062 0.000 0.917 226 R CA 0.179 56.247 56.100 -0.052 0.000 1.073 226 R CB 0.226 30.504 30.300 -0.036 0.000 1.056 226 R HN -0.088 nan 8.270 nan 0.000 0.506 227 S N 0.779 116.435 115.700 -0.072 0.000 2.704 227 S HA 0.115 4.583 4.470 -0.003 0.000 0.241 227 S C -0.448 174.075 174.600 -0.130 0.000 1.264 227 S CA -0.094 58.056 58.200 -0.083 0.000 1.236 227 S CB 0.100 63.260 63.200 -0.066 0.000 0.928 227 S HN 0.163 nan 8.310 nan 0.000 0.492 228 T N 0.725 115.196 114.554 -0.139 0.000 2.906 228 T HA 0.505 4.854 4.350 -0.003 0.000 0.295 228 T C -1.900 172.708 174.700 -0.153 0.000 1.061 228 T CA -0.676 61.315 62.100 -0.182 0.000 1.000 228 T CB 1.282 70.027 68.868 -0.205 0.000 1.103 228 T HN 0.114 nan 8.240 nan 0.000 0.486 229 D N 2.021 122.324 120.400 -0.162 0.000 2.433 229 D HA 0.444 5.082 4.640 -0.003 0.000 0.236 229 D C -0.577 175.645 176.300 -0.130 0.000 1.026 229 D CA -0.366 53.560 54.000 -0.122 0.000 0.884 229 D CB 1.948 42.688 40.800 -0.099 0.000 1.384 229 D HN 0.388 nan 8.370 nan 0.000 0.477 230 L N 2.700 123.866 121.223 -0.095 0.000 2.283 230 L HA 0.425 4.764 4.340 -0.003 0.000 0.281 230 L C 0.299 177.140 176.870 -0.048 0.000 1.033 230 L CA -0.673 54.115 54.840 -0.086 0.000 0.848 230 L CB 0.258 42.286 42.059 -0.052 0.000 1.226 230 L HN 0.245 nan 8.230 nan 0.000 0.429 231 I N 0.753 121.290 120.570 -0.056 0.000 2.677 231 I HA 0.426 4.594 4.170 -0.003 0.000 0.305 231 I C 0.812 176.934 176.117 0.008 0.000 0.988 231 I CA -0.757 60.531 61.300 -0.020 0.000 1.260 231 I CB 1.289 39.278 38.000 -0.018 0.000 1.410 231 I HN 0.727 nan 8.210 nan 0.000 0.523 232 M N 0.784 120.407 119.600 0.039 0.000 2.751 232 M HA -0.190 4.289 4.480 -0.003 0.000 0.199 232 M C 0.967 177.304 176.300 0.063 0.000 0.550 232 M CA 0.647 55.989 55.300 0.071 0.000 0.640 232 M CB -1.406 31.260 32.600 0.109 0.000 2.351 232 M HN 0.750 nan 8.290 nan 0.000 0.613 233 R N 0.104 120.632 120.500 0.047 0.000 2.092 233 R HA -0.060 4.278 4.340 -0.003 0.000 0.231 233 R C 2.196 178.526 176.300 0.050 0.000 1.119 233 R CA 1.961 58.091 56.100 0.051 0.000 0.970 233 R CB -0.339 29.989 30.300 0.047 0.000 0.864 233 R HN 0.750 nan 8.270 nan 0.000 0.440 234 S N 0.559 116.287 115.700 0.047 0.000 2.507 234 S HA -0.008 4.461 4.470 -0.003 0.000 0.235 234 S C 1.720 176.351 174.600 0.051 0.000 0.988 234 S CA 0.689 58.916 58.200 0.044 0.000 0.944 234 S CB -0.140 63.083 63.200 0.039 0.000 0.762 234 S HN 0.250 nan 8.310 nan 0.000 0.526 235 L N 0.146 121.407 121.223 0.063 0.000 2.728 235 L HA 0.406 4.745 4.340 -0.003 0.000 0.238 235 L C 0.426 177.330 176.870 0.057 0.000 1.143 235 L CA -0.469 54.412 54.840 0.068 0.000 0.937 235 L CB -0.092 42.026 42.059 0.098 0.000 1.225 235 L HN 0.084 nan 8.230 nan 0.000 0.507 236 R N 0.848 121.382 120.500 0.058 0.000 3.641 236 R HA -0.239 4.100 4.340 -0.003 0.000 0.286 236 R C 0.144 176.484 176.300 0.067 0.000 1.153 236 R CA 0.787 56.921 56.100 0.057 0.000 0.775 236 R CB -2.778 27.548 30.300 0.044 0.000 1.215 236 R HN 0.590 nan 8.270 nan 0.000 0.474 237 N N 0.175 118.927 118.700 0.086 0.000 2.517 237 N HA 0.021 4.760 4.740 -0.003 0.000 0.285 237 N C -0.768 174.839 175.510 0.161 0.000 1.528 237 N CA -0.092 53.034 53.050 0.127 0.000 0.892 237 N CB 0.636 39.180 38.487 0.096 0.000 1.356 237 N HN 0.021 nan 8.380 nan 0.000 0.495 238 T N 1.392 116.012 114.554 0.110 0.000 2.867 238 T HA 0.130 4.478 4.350 -0.003 0.000 0.290 238 T C -0.023 174.629 174.700 -0.080 0.000 1.025 238 T CA 0.454 62.578 62.100 0.041 0.000 1.146 238 T CB 0.781 69.686 68.868 0.061 0.000 1.024 238 T HN 0.370 nan 8.240 nan 0.000 0.519 239 A N 3.756 126.465 122.820 -0.184 0.000 2.427 239 A HA 0.653 4.972 4.320 -0.003 0.000 0.298 239 A C -0.244 177.198 177.584 -0.237 0.000 1.036 239 A CA -0.869 50.941 52.037 -0.379 0.000 0.701 239 A CB 1.324 20.026 19.000 -0.496 0.000 1.250 239 A HN 0.790 nan 8.150 nan 0.000 0.412 240 R N 1.667 122.021 120.500 -0.244 0.000 2.221 240 R HA 0.596 4.934 4.340 -0.003 0.000 0.327 240 R C -0.560 175.612 176.300 -0.213 0.000 1.033 240 R CA -0.153 55.813 56.100 -0.225 0.000 0.887 240 R CB 0.723 30.871 30.300 -0.254 0.000 1.057 240 R HN 0.933 nan 8.270 nan 0.000 0.455 241 V N 0.807 120.587 119.914 -0.223 0.000 3.102 241 V HA 0.792 4.910 4.120 -0.003 0.000 0.312 241 V C -0.244 175.617 176.094 -0.388 0.000 1.135 241 V CA -1.208 60.927 62.300 -0.276 0.000 1.022 241 V CB 1.616 33.311 31.823 -0.214 0.000 1.056 241 V HN 0.876 nan 8.190 nan 0.000 0.436 242 A N 1.810 124.224 122.820 -0.676 0.000 2.511 242 A HA 0.427 4.746 4.320 -0.003 0.000 0.242 242 A C 0.548 177.849 177.584 -0.471 0.000 1.069 242 A CA -0.038 51.514 52.037 -0.808 0.000 0.763 242 A CB -0.160 17.721 19.000 -1.866 0.000 1.001 242 A HN 1.050 nan 8.150 nan 0.000 0.498 243 R N 2.479 122.809 120.500 -0.282 0.000 2.401 243 R HA 0.227 4.565 4.340 -0.003 0.000 0.299 243 R C -0.301 175.946 176.300 -0.088 0.000 1.064 243 R CA 0.246 56.254 56.100 -0.154 0.000 1.000 243 R CB 0.093 30.330 30.300 -0.105 0.000 0.973 243 R HN 1.005 nan 8.270 nan 0.000 0.438 244 N N 3.002 121.673 118.700 -0.048 0.000 3.039 244 N HA 0.161 4.900 4.740 -0.003 0.000 0.257 244 N C -0.102 175.412 175.510 0.007 0.000 1.497 244 N CA -0.226 52.835 53.050 0.018 0.000 0.861 244 N CB 0.601 39.149 38.487 0.102 0.000 1.479 244 N HN 0.321 nan 8.380 nan 0.000 0.547 245 A N 0.044 122.874 122.820 0.018 0.000 1.940 245 A HA -0.080 4.239 4.320 -0.003 0.000 0.219 245 A C 1.786 179.371 177.584 0.001 0.000 1.176 245 A CA 1.552 53.592 52.037 0.005 0.000 0.631 245 A CB -0.843 18.159 19.000 0.005 0.000 0.814 245 A HN 0.587 nan 8.150 nan 0.000 0.446 246 I N 0.915 121.490 120.570 0.010 0.000 2.163 246 I HA -0.193 3.975 4.170 -0.003 0.000 0.240 246 I C 2.895 179.009 176.117 -0.005 0.000 1.081 246 I CA 2.027 63.330 61.300 0.005 0.000 1.353 246 I CB -1.789 36.224 38.000 0.021 0.000 1.054 246 I HN 0.523 nan 8.210 nan 0.000 0.407 247 S N 0.715 116.406 115.700 -0.015 0.000 2.382 247 S HA -0.208 4.260 4.470 -0.003 0.000 0.228 247 S C 1.841 176.424 174.600 -0.028 0.000 1.027 247 S CA 0.878 59.058 58.200 -0.032 0.000 0.991 247 S CB -0.523 62.635 63.200 -0.069 0.000 0.823 247 S HN 0.433 nan 8.310 nan 0.000 0.469 248 Q N 0.849 120.634 119.800 -0.025 0.000 2.124 248 Q HA -0.074 4.265 4.340 -0.003 0.000 0.202 248 Q C 2.233 178.224 176.000 -0.014 0.000 0.977 248 Q CA 1.750 57.541 55.803 -0.020 0.000 0.850 248 Q CB -0.427 28.301 28.738 -0.017 0.000 0.901 248 Q HN 0.713 nan 8.270 nan 0.000 0.429 249 E N 0.410 120.603 120.200 -0.012 0.000 2.072 249 E HA -0.094 4.254 4.350 -0.003 0.000 0.191 249 E C 1.994 178.587 176.600 -0.011 0.000 0.985 249 E CA 0.775 57.168 56.400 -0.011 0.000 0.801 249 E CB -0.133 29.561 29.700 -0.011 0.000 0.750 249 E HN 0.074 nan 8.360 nan 0.000 0.452 250 V N 0.971 120.878 119.914 -0.011 0.000 2.332 250 V HA -0.263 3.855 4.120 -0.003 0.000 0.248 250 V C 2.500 178.592 176.094 -0.004 0.000 1.055 250 V CA 1.749 64.044 62.300 -0.008 0.000 1.038 250 V CB -0.551 31.269 31.823 -0.005 0.000 0.651 250 V HN 0.308 nan 8.190 nan 0.000 0.450 251 L N 0.031 121.250 121.223 -0.007 0.000 2.083 251 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 251 L C 2.747 179.616 176.870 -0.002 0.000 1.083 251 L CA 1.559 56.396 54.840 -0.005 0.000 0.752 251 L CB -0.845 41.208 42.059 -0.011 0.000 0.899 251 L HN 0.377 nan 8.230 nan 0.000 0.433 252 A N 0.429 123.246 122.820 -0.005 0.000 1.902 252 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 252 A C 2.204 179.787 177.584 -0.002 0.000 1.181 252 A CA 1.464 53.499 52.037 -0.004 0.000 0.623 252 A CB -0.608 18.389 19.000 -0.006 0.000 0.818 252 A HN 0.352 nan 8.150 nan 0.000 0.443 253 I N -0.374 120.194 120.570 -0.003 0.000 2.226 253 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 253 I C 2.467 178.587 176.117 0.004 0.000 1.100 253 I CA 1.642 62.941 61.300 -0.002 0.000 1.374 253 I CB -0.521 37.474 38.000 -0.007 0.000 1.057 253 I HN 0.442 nan 8.210 nan 0.000 0.413 254 E N 1.082 121.287 120.200 0.008 0.000 2.106 254 E HA -0.182 4.167 4.350 -0.003 0.000 0.192 254 E C 2.362 178.969 176.600 0.013 0.000 0.984 254 E CA 1.184 57.593 56.400 0.015 0.000 0.806 254 E CB -0.193 29.518 29.700 0.020 0.000 0.750 254 E HN 0.506 nan 8.360 nan 0.000 0.458 255 A N 1.672 124.497 122.820 0.008 0.000 1.978 255 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 255 A C 2.019 179.607 177.584 0.007 0.000 1.170 255 A CA 1.251 53.292 52.037 0.007 0.000 0.636 255 A CB -0.430 18.573 19.000 0.004 0.000 0.810 255 A HN 0.099 nan 8.150 nan 0.000 0.448 256 R N -0.903 119.600 120.500 0.006 0.000 2.237 256 R HA 0.210 4.548 4.340 -0.003 0.000 0.219 256 R C 1.103 177.408 176.300 0.007 0.000 1.080 256 R CA 0.364 56.467 56.100 0.005 0.000 0.995 256 R CB -0.525 29.777 30.300 0.003 0.000 0.875 256 R HN 0.721 nan 8.270 nan 0.000 0.462 257 G N -0.920 107.886 108.800 0.010 0.000 2.758 257 G HA2 -0.011 3.947 3.960 -0.003 0.000 0.686 257 G HA3 -0.011 3.947 3.960 -0.003 0.000 0.686 257 G C 0.440 175.348 174.900 0.014 0.000 1.389 257 G CA -0.365 44.742 45.100 0.013 0.000 0.845 257 G HN 0.503 nan 8.290 nan 0.000 0.572 258 G N -1.438 107.373 108.800 0.017 0.000 2.225 258 G HA2 0.257 4.215 3.960 -0.003 0.000 0.267 258 G HA3 0.257 4.215 3.960 -0.003 0.000 0.267 258 G C 0.824 175.736 174.900 0.021 0.000 1.024 258 G CA 1.363 46.474 45.100 0.019 0.000 0.784 258 G HN 2.551 nan 8.290 nan 0.000 0.507 259 A N -0.489 122.346 122.820 0.024 0.000 2.309 259 A HA 0.885 5.204 4.320 -0.003 0.000 0.298 259 A C 0.799 178.408 177.584 0.043 0.000 1.165 259 A CA 0.532 52.585 52.037 0.026 0.000 0.821 259 A CB 1.312 20.326 19.000 0.022 0.000 1.102 259 A HN 1.663 nan 8.150 nan 0.000 0.500 260 G N -0.800 108.028 108.800 0.046 0.000 2.568 260 G HA2 0.422 4.380 3.960 -0.003 0.000 0.313 260 G HA3 0.422 4.380 3.960 -0.003 0.000 0.313 260 G C 0.270 175.231 174.900 0.102 0.000 1.227 260 G CA -0.355 44.793 45.100 0.080 0.000 0.979 260 G HN 0.706 nan 8.290 nan 0.000 0.486 261 Y N 1.042 121.358 120.300 0.027 0.000 2.256 261 Y HA -0.154 4.395 4.550 -0.003 0.000 0.288 261 Y C 2.714 178.631 175.900 0.029 0.000 1.155 261 Y CA 2.308 60.427 58.100 0.031 0.000 1.203 261 Y CB -0.068 38.413 38.460 0.036 0.000 0.980 261 Y HN 0.448 nan 8.280 nan 0.000 0.530 262 A N -0.358 122.463 122.820 0.003 0.000 2.019 262 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 262 A C 1.743 179.264 177.584 -0.106 0.000 1.164 262 A CA 1.748 53.748 52.037 -0.063 0.000 0.644 262 A CB -0.559 18.451 19.000 0.018 0.000 0.805 262 A HN 0.521 nan 8.150 nan 0.000 0.449 263 D N -0.381 119.973 120.400 -0.077 0.000 2.363 263 D HA 0.025 4.664 4.640 -0.003 0.000 0.226 263 D C 1.343 177.584 176.300 -0.098 0.000 1.020 263 D CA 1.201 55.163 54.000 -0.065 0.000 0.892 263 D CB 0.061 40.845 40.800 -0.026 0.000 0.900 263 D HN 0.809 nan 8.370 nan 0.000 0.531 264 I N -4.656 115.802 120.570 -0.187 0.000 4.541 264 I HA 0.363 4.531 4.170 -0.003 0.000 0.337 264 I C 1.816 177.747 176.117 -0.311 0.000 1.338 264 I CA -0.310 60.874 61.300 -0.192 0.000 1.244 264 I CB 0.265 38.189 38.000 -0.127 0.000 1.417 264 I HN -0.244 nan 8.210 nan 0.000 0.501 265 A N 2.212 124.729 122.820 -0.506 0.000 1.917 265 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 265 A C 2.546 180.013 177.584 -0.195 0.000 1.182 265 A CA 2.618 54.337 52.037 -0.530 0.000 0.633 265 A CB -0.751 17.987 19.000 -0.437 0.000 0.819 265 A HN 0.623 nan 8.150 nan 0.000 0.448 266 A N -0.730 122.011 122.820 -0.132 0.000 1.933 266 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 266 A C 2.060 179.617 177.584 -0.045 0.000 1.175 266 A CA 1.580 53.578 52.037 -0.064 0.000 0.628 266 A CB -0.397 18.571 19.000 -0.052 0.000 0.814 266 A HN 0.399 nan 8.150 nan 0.000 0.444 267 L N -0.043 121.146 121.223 -0.056 0.000 2.023 267 L HA -0.108 4.230 4.340 -0.003 0.000 0.205 267 L C 2.675 179.544 176.870 -0.001 0.000 1.073 267 L CA 2.179 57.002 54.840 -0.029 0.000 0.745 267 L CB -1.509 40.531 42.059 -0.032 0.000 0.900 267 L HN 0.478 nan 8.230 nan 0.000 0.435 268 V N -2.634 117.279 119.914 -0.002 0.000 3.510 268 V HA 0.036 4.155 4.120 -0.003 0.000 0.270 268 V C 1.477 177.636 176.094 0.108 0.000 1.201 268 V CA 0.035 62.373 62.300 0.063 0.000 1.166 268 V CB -0.865 31.016 31.823 0.098 0.000 0.825 268 V HN 0.350 nan 8.190 nan 0.000 0.484 269 S N 1.400 117.142 115.700 0.070 0.000 2.642 269 S HA 0.173 4.641 4.470 -0.003 0.000 0.308 269 S C 1.615 176.303 174.600 0.147 0.000 1.255 269 S CA 0.559 58.818 58.200 0.099 0.000 1.057 269 S CB 0.655 63.883 63.200 0.046 0.000 0.785 269 S HN 0.822 nan 8.310 nan 0.000 0.500 270 G N 3.151 112.090 108.800 0.231 0.000 2.408 270 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.217 270 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.217 270 G C 1.208 176.192 174.900 0.140 0.000 1.150 270 G CA 0.867 46.193 45.100 0.377 0.000 0.776 270 G HN 0.844 nan 8.290 nan 0.000 0.542 271 Q N 0.006 119.840 119.800 0.056 0.000 2.124 271 Q HA -0.097 4.241 4.340 -0.003 0.000 0.202 271 Q C 2.511 178.420 176.000 -0.151 0.000 0.977 271 Q CA 1.359 57.097 55.803 -0.108 0.000 0.850 271 Q CB -0.128 28.591 28.738 -0.032 0.000 0.901 271 Q HN 0.523 nan 8.270 nan 0.000 0.429 272 R N -0.861 119.598 120.500 -0.068 0.000 2.093 272 R HA -0.040 4.299 4.340 -0.003 0.000 0.224 272 R C 2.176 178.416 176.300 -0.101 0.000 1.101 272 R CA 1.260 57.315 56.100 -0.075 0.000 0.979 272 R CB -0.382 29.901 30.300 -0.029 0.000 0.877 272 R HN 0.360 nan 8.270 nan 0.000 0.441 273 G N 1.402 110.173 108.800 -0.048 0.000 2.422 273 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 273 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 273 G C 1.377 176.161 174.900 -0.194 0.000 1.140 273 G CA 0.662 45.746 45.100 -0.027 0.000 0.775 273 G HN 0.449 nan 8.290 nan 0.000 0.545 274 R N -0.287 119.955 120.500 -0.430 0.000 2.152 274 R HA -0.010 4.328 4.340 -0.003 0.000 0.232 274 R C 1.974 178.079 176.300 -0.326 0.000 1.117 274 R CA 1.159 56.873 56.100 -0.643 0.000 0.981 274 R CB -0.343 29.088 30.300 -1.449 0.000 0.870 274 R HN 0.172 nan 8.270 nan 0.000 0.451 275 Q N 1.005 120.624 119.800 -0.302 0.000 2.369 275 Q HA 0.002 4.340 4.340 -0.003 0.000 0.206 275 Q C 2.227 178.060 176.000 -0.279 0.000 0.963 275 Q CA 0.842 56.505 55.803 -0.233 0.000 0.894 275 Q CB -0.116 28.507 28.738 -0.191 0.000 0.965 275 Q HN 0.273 nan 8.270 nan 0.000 0.475 276 V N 0.296 119.963 119.914 -0.411 0.000 2.295 276 V HA -0.274 3.845 4.120 -0.003 0.000 0.246 276 V C 1.788 177.530 176.094 -0.586 0.000 1.049 276 V CA 1.761 63.696 62.300 -0.608 0.000 1.024 276 V CB -0.719 30.544 31.823 -0.934 0.000 0.648 276 V HN 0.273 nan 8.190 nan 0.000 0.447 277 Y N 0.028 120.192 120.300 -0.227 0.000 2.293 277 Y HA -0.166 4.382 4.550 -0.002 0.000 0.291 277 Y C 2.589 178.446 175.900 -0.071 0.000 1.137 277 Y CA 1.546 59.564 58.100 -0.138 0.000 1.202 277 Y CB -0.537 37.900 38.460 -0.040 0.000 0.990 277 Y HN 0.288 nan 8.280 nan 0.000 0.537 278 Q N -0.175 119.641 119.800 0.028 0.000 2.036 278 Q HA -0.177 4.161 4.340 -0.003 0.000 0.195 278 Q C 1.757 177.768 176.000 0.020 0.000 0.971 278 Q CA 1.229 57.048 55.803 0.027 0.000 0.826 278 Q CB 0.093 28.817 28.738 -0.024 0.000 0.896 278 Q HN 0.284 nan 8.270 nan 0.000 0.449 279 Q N -0.842 118.891 119.800 -0.113 0.000 2.331 279 Q HA 0.145 4.483 4.340 -0.003 0.000 0.203 279 Q C 0.825 176.479 176.000 -0.576 0.000 0.944 279 Q CA 1.033 56.717 55.803 -0.199 0.000 0.892 279 Q CB 0.585 29.210 28.738 -0.187 0.000 0.983 279 Q HN 0.662 nan 8.270 nan 0.000 0.482 280 G N 0.603 109.055 108.800 -0.579 0.000 2.143 280 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.249 280 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.249 280 G C -0.302 174.289 174.900 -0.515 0.000 0.981 280 G CA 0.255 44.888 45.100 -0.778 0.000 0.665 280 G HN 0.342 nan 8.290 nan 0.000 0.528 281 D N 1.370 121.531 120.400 -0.400 0.000 2.441 281 D HA 0.434 5.073 4.640 -0.003 0.000 0.221 281 D C 1.954 178.086 176.300 -0.281 0.000 1.156 281 D CA 0.410 54.244 54.000 -0.277 0.000 0.896 281 D CB 0.341 41.018 40.800 -0.205 0.000 1.028 281 D HN 0.274 nan 8.370 nan 0.000 0.509 282 T N 0.001 114.402 114.554 -0.255 0.000 3.139 282 T HA -0.117 4.232 4.350 -0.003 0.000 0.267 282 T C 0.763 175.489 174.700 0.042 0.000 1.164 282 T CA 0.694 62.680 62.100 -0.190 0.000 1.075 282 T CB 0.150 69.015 68.868 -0.004 0.000 0.904 282 T HN 0.218 nan 8.240 nan 0.000 0.540 283 D N -0.158 120.230 120.400 -0.020 0.000 2.433 283 D HA 0.298 4.936 4.640 -0.003 0.000 0.211 283 D C 1.857 178.149 176.300 -0.013 0.000 1.114 283 D CA -0.113 53.898 54.000 0.019 0.000 0.837 283 D CB 0.216 41.018 40.800 0.004 0.000 0.984 283 D HN 0.351 nan 8.370 nan 0.000 0.505 284 L N 0.218 121.402 121.223 -0.066 0.000 2.127 284 L HA -0.031 4.307 4.340 -0.003 0.000 0.211 284 L C 1.402 178.246 176.870 -0.043 0.000 1.089 284 L CA 1.187 55.981 54.840 -0.076 0.000 0.757 284 L CB -0.009 41.972 42.059 -0.130 0.000 0.899 284 L HN 0.069 nan 8.230 nan 0.000 0.434 285 G N -1.833 106.961 108.800 -0.010 0.000 2.490 285 G HA2 0.313 4.271 3.960 -0.003 0.000 0.308 285 G HA3 0.313 4.271 3.960 -0.003 0.000 0.308 285 G C -1.344 173.635 174.900 0.131 0.000 1.286 285 G CA -0.788 44.332 45.100 0.034 0.000 0.825 285 G HN -0.234 nan 8.290 nan 0.000 0.479 286 I N 1.606 122.250 120.570 0.125 0.000 2.496 286 I HA 0.377 4.546 4.170 -0.003 0.000 0.285 286 I C -0.266 176.009 176.117 0.263 0.000 1.080 286 I CA -0.395 60.994 61.300 0.148 0.000 1.404 286 I CB 0.297 38.355 38.000 0.097 0.000 1.403 286 I HN 0.616 nan 8.210 nan 0.000 0.539 287 W N 4.202 125.496 121.300 -0.010 0.000 3.022 287 W HA 0.515 5.173 4.660 -0.003 0.000 0.335 287 W C -1.110 175.469 176.519 0.100 0.000 1.133 287 W CA -1.167 56.203 57.345 0.040 0.000 1.219 287 W CB 0.344 29.686 29.460 -0.196 0.000 1.409 287 W HN 0.302 nan 8.180 nan 0.000 0.507 288 S N 1.704 117.593 115.700 0.314 0.000 2.548 288 S HA 0.706 5.174 4.470 -0.003 0.000 0.277 288 S C -0.078 174.537 174.600 0.026 0.000 1.315 288 S CA -0.015 58.237 58.200 0.087 0.000 1.050 288 S CB 1.085 64.366 63.200 0.135 0.000 0.918 288 S HN 0.779 nan 8.310 nan 0.000 0.497 289 A N 2.033 124.757 122.820 -0.161 0.000 2.577 289 A HA 0.738 5.056 4.320 -0.003 0.000 0.297 289 A C -0.201 177.281 177.584 -0.169 0.000 1.060 289 A CA -0.492 51.445 52.037 -0.166 0.000 0.697 289 A CB 0.971 19.726 19.000 -0.407 0.000 1.281 289 A HN 0.920 nan 8.150 nan 0.000 0.402 290 G N 0.194 108.925 108.800 -0.114 0.000 2.461 290 G HA2 0.528 4.486 3.960 -0.003 0.000 0.329 290 G HA3 0.528 4.486 3.960 -0.003 0.000 0.329 290 G C 0.888 175.706 174.900 -0.137 0.000 1.170 290 G CA -0.221 44.799 45.100 -0.133 0.000 0.935 290 G HN 1.322 nan 8.290 nan 0.000 0.492 291 M N 0.526 120.033 119.600 -0.156 0.000 2.446 291 M HA 0.013 4.491 4.480 -0.003 0.000 0.263 291 M C 1.803 178.036 176.300 -0.111 0.000 1.066 291 M CA 1.032 56.250 55.300 -0.136 0.000 1.087 291 M CB -0.397 32.115 32.600 -0.146 0.000 1.406 291 M HN 0.252 nan 8.290 nan 0.000 0.459 292 V N 2.712 122.558 119.914 -0.114 0.000 3.026 292 V HA -0.253 3.865 4.120 -0.003 0.000 0.265 292 V C 2.601 178.652 176.094 -0.072 0.000 1.121 292 V CA 2.244 64.483 62.300 -0.102 0.000 1.142 292 V CB -0.883 30.875 31.823 -0.108 0.000 0.730 292 V HN 0.846 nan 8.190 nan 0.000 0.503 293 Q N -0.036 119.727 119.800 -0.061 0.000 2.234 293 Q HA -0.130 4.208 4.340 -0.003 0.000 0.206 293 Q C 2.017 177.998 176.000 -0.031 0.000 0.980 293 Q CA 1.926 57.709 55.803 -0.033 0.000 0.869 293 Q CB -0.947 27.775 28.738 -0.026 0.000 0.912 293 Q HN 0.555 nan 8.270 nan 0.000 0.436 294 G N 1.262 110.035 108.800 -0.045 0.000 2.559 294 G HA2 -0.057 3.902 3.960 -0.003 0.000 0.216 294 G HA3 -0.057 3.902 3.960 -0.003 0.000 0.216 294 G C 1.192 176.071 174.900 -0.035 0.000 1.126 294 G CA 0.355 45.432 45.100 -0.038 0.000 0.778 294 G HN 0.322 nan 8.290 nan 0.000 0.543 295 L N -0.083 121.115 121.223 -0.042 0.000 2.693 295 L HA 0.453 4.791 4.340 -0.003 0.000 0.235 295 L C 0.108 176.958 176.870 -0.034 0.000 1.127 295 L CA -0.097 54.719 54.840 -0.040 0.000 0.914 295 L CB 0.376 42.404 42.059 -0.052 0.000 1.193 295 L HN 0.056 nan 8.230 nan 0.000 0.502 296 I N 0.840 121.393 120.570 -0.027 0.000 2.362 296 I HA 0.155 4.323 4.170 -0.003 0.000 0.289 296 I C -0.395 175.718 176.117 -0.006 0.000 0.994 296 I CA -0.180 61.108 61.300 -0.020 0.000 1.158 296 I CB 1.606 39.595 38.000 -0.018 0.000 1.315 296 I HN 0.083 nan 8.210 nan 0.000 0.451 297 D N 1.800 122.197 120.400 -0.005 0.000 2.563 297 D HA 0.107 4.746 4.640 -0.003 0.000 0.256 297 D C -0.412 175.890 176.300 0.004 0.000 1.400 297 D CA -0.322 53.679 54.000 0.003 0.000 0.800 297 D CB 0.321 41.120 40.800 -0.000 0.000 1.145 297 D HN 0.435 nan 8.370 nan 0.000 0.501 298 D N -0.274 120.126 120.400 0.001 0.000 2.727 298 D HA 0.458 5.097 4.640 -0.003 0.000 0.264 298 D C -0.552 175.752 176.300 0.007 0.000 1.101 298 D CA -0.844 53.157 54.000 0.002 0.000 1.122 298 D CB 0.703 41.501 40.800 -0.003 0.000 1.390 298 D HN -0.014 nan 8.370 nan 0.000 0.606 299 E N -0.017 120.187 120.200 0.008 0.000 3.428 299 E HA 0.231 4.580 4.350 -0.003 0.000 0.286 299 E C -2.661 173.948 176.600 0.014 0.000 1.204 299 E CA -1.359 55.050 56.400 0.014 0.000 1.015 299 E CB 1.037 30.748 29.700 0.018 0.000 1.370 299 E HN 0.289 nan 8.360 nan 0.000 0.391 300 P HA 0.288 nan 4.420 nan 0.000 0.276 300 P C -0.382 176.936 177.300 0.030 0.000 1.261 300 P CA -0.405 62.704 63.100 0.015 0.000 0.800 300 P CB 1.185 32.888 31.700 0.005 0.000 1.066 301 A N 0.410 123.250 122.820 0.033 0.000 2.351 301 A HA 0.174 4.493 4.320 -0.003 0.000 0.257 301 A C 1.711 179.333 177.584 0.064 0.000 1.087 301 A CA -0.467 51.597 52.037 0.044 0.000 0.798 301 A CB -0.708 18.314 19.000 0.037 0.000 1.033 301 A HN 0.678 nan 8.150 nan 0.000 0.488 302 C N 1.180 120.535 119.300 0.092 0.000 2.413 302 C HA -0.079 4.379 4.460 -0.003 0.000 0.277 302 C C 3.087 178.147 174.990 0.116 0.000 1.265 302 C CA 1.354 60.458 59.018 0.142 0.000 1.752 302 C CB -1.668 26.168 27.740 0.160 0.000 1.998 302 C HN 0.913 nan 8.230 nan 0.000 0.489 303 A N 0.644 123.516 122.820 0.087 0.000 1.858 303 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 303 A C 2.056 179.680 177.584 0.066 0.000 1.190 303 A CA 2.214 54.301 52.037 0.084 0.000 0.617 303 A CB -0.628 18.414 19.000 0.070 0.000 0.827 303 A HN 0.566 nan 8.150 nan 0.000 0.443 304 E N -0.314 119.914 120.200 0.047 0.000 2.106 304 E HA -0.135 4.214 4.350 -0.003 0.000 0.192 304 E C 1.754 178.360 176.600 0.010 0.000 0.984 304 E CA 1.115 57.532 56.400 0.029 0.000 0.806 304 E CB -0.428 29.286 29.700 0.023 0.000 0.750 304 E HN 0.403 nan 8.360 nan 0.000 0.458 305 L N -0.036 121.196 121.223 0.014 0.000 1.970 305 L HA -0.165 4.174 4.340 -0.003 0.000 0.212 305 L C 2.029 178.872 176.870 -0.045 0.000 1.071 305 L CA 1.785 56.615 54.840 -0.016 0.000 0.751 305 L CB -0.876 41.178 42.059 -0.009 0.000 0.889 305 L HN 0.252 nan 8.230 nan 0.000 0.432 306 L N -0.266 120.943 121.223 -0.023 0.000 2.083 306 L HA -0.174 4.165 4.340 -0.003 0.000 0.209 306 L C 2.779 179.502 176.870 -0.244 0.000 1.083 306 L CA 1.832 56.604 54.840 -0.113 0.000 0.752 306 L CB -0.966 41.077 42.059 -0.027 0.000 0.899 306 L HN 0.345 nan 8.230 nan 0.000 0.433 307 R N -0.211 120.213 120.500 -0.127 0.000 2.073 307 R HA -0.179 4.159 4.340 -0.003 0.000 0.234 307 R C 1.788 178.053 176.300 -0.059 0.000 1.134 307 R CA 1.871 57.922 56.100 -0.082 0.000 0.952 307 R CB -0.231 30.079 30.300 0.017 0.000 0.850 307 R HN 0.356 nan 8.270 nan 0.000 0.433 308 D N 0.375 120.749 120.400 -0.043 0.000 2.144 308 D HA -0.121 4.517 4.640 -0.003 0.000 0.200 308 D C 1.957 178.233 176.300 -0.040 0.000 0.978 308 D CA 1.025 55.008 54.000 -0.027 0.000 0.833 308 D CB -0.121 40.666 40.800 -0.022 0.000 0.961 308 D HN 0.336 nan 8.370 nan 0.000 0.470 309 I N 0.932 121.455 120.570 -0.078 0.000 2.179 309 I HA -0.224 3.945 4.170 -0.003 0.000 0.242 309 I C 2.533 178.603 176.117 -0.079 0.000 1.088 309 I CA 0.899 62.144 61.300 -0.092 0.000 1.357 309 I CB -0.252 37.669 38.000 -0.132 0.000 1.051 309 I HN -0.034 nan 8.210 nan 0.000 0.409 310 V N -1.675 118.185 119.914 -0.089 0.000 2.548 310 V HA -0.159 3.959 4.120 -0.003 0.000 0.249 310 V C 1.996 178.207 176.094 0.195 0.000 1.055 310 V CA 1.421 63.749 62.300 0.048 0.000 1.065 310 V CB -0.872 31.008 31.823 0.096 0.000 0.681 310 V HN 0.414 nan 8.190 nan 0.000 0.462 311 E N 0.383 120.640 120.200 0.094 0.000 2.107 311 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 311 E C 2.279 178.933 176.600 0.089 0.000 0.982 311 E CA 1.329 57.787 56.400 0.096 0.000 0.809 311 E CB -0.137 29.596 29.700 0.054 0.000 0.756 311 E HN 0.777 nan 8.360 nan 0.000 0.459 312 Q N 0.856 120.691 119.800 0.058 0.000 2.050 312 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 312 Q C 2.205 178.251 176.000 0.077 0.000 0.980 312 Q CA 1.451 57.281 55.803 0.046 0.000 0.840 312 Q CB -0.129 28.618 28.738 0.014 0.000 0.898 312 Q HN 0.221 nan 8.270 nan 0.000 0.424 313 A N 1.359 124.235 122.820 0.093 0.000 1.908 313 A HA -0.248 4.071 4.320 -0.003 0.000 0.218 313 A C 2.129 179.898 177.584 0.308 0.000 1.181 313 A CA 1.700 53.821 52.037 0.141 0.000 0.627 313 A CB -0.749 18.233 19.000 -0.030 0.000 0.818 313 A HN 0.466 nan 8.150 nan 0.000 0.445 314 R N -0.531 120.188 120.500 0.366 0.000 2.091 314 R HA -0.217 4.121 4.340 -0.003 0.000 0.238 314 R C 2.436 178.795 176.300 0.099 0.000 1.136 314 R CA 1.934 58.149 56.100 0.192 0.000 0.959 314 R CB -0.356 29.993 30.300 0.082 0.000 0.856 314 R HN 0.726 nan 8.270 nan 0.000 0.437 315 Q N 0.406 120.259 119.800 0.088 0.000 2.124 315 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 315 Q C 2.192 178.225 176.000 0.054 0.000 0.977 315 Q CA 1.418 57.253 55.803 0.054 0.000 0.850 315 Q CB -0.040 28.724 28.738 0.044 0.000 0.901 315 Q HN 0.456 nan 8.270 nan 0.000 0.429 316 L N -0.203 121.062 121.223 0.070 0.000 2.083 316 L HA -0.196 4.143 4.340 -0.003 0.000 0.209 316 L C 2.333 179.241 176.870 0.062 0.000 1.083 316 L CA 0.807 55.683 54.840 0.060 0.000 0.752 316 L CB -0.294 41.803 42.059 0.063 0.000 0.899 316 L HN 0.161 nan 8.230 nan 0.000 0.433 317 V N -0.405 119.559 119.914 0.084 0.000 2.255 317 V HA -0.213 3.906 4.120 -0.003 0.000 0.243 317 V C 2.467 178.583 176.094 0.038 0.000 1.038 317 V CA 1.657 63.999 62.300 0.070 0.000 1.008 317 V CB -0.521 31.356 31.823 0.089 0.000 0.645 317 V HN 0.386 nan 8.190 nan 0.000 0.449 318 R N -0.725 119.791 120.500 0.027 0.000 2.153 318 R HA -0.051 4.288 4.340 -0.003 0.000 0.218 318 R C 2.282 178.591 176.300 0.014 0.000 1.072 318 R CA 0.815 56.922 56.100 0.012 0.000 0.990 318 R CB -0.061 30.239 30.300 -0.001 0.000 0.889 318 R HN 0.518 nan 8.270 nan 0.000 0.452 319 Q N -0.209 119.603 119.800 0.020 0.000 2.385 319 Q HA 0.053 4.391 4.340 -0.003 0.000 0.195 319 Q C 2.007 178.018 176.000 0.018 0.000 0.977 319 Q CA 0.641 56.454 55.803 0.018 0.000 0.856 319 Q CB -0.306 28.443 28.738 0.018 0.000 0.986 319 Q HN 0.143 nan 8.270 nan 0.000 0.558 320 R N 0.659 121.173 120.500 0.022 0.000 2.070 320 R HA -0.044 4.294 4.340 -0.003 0.000 0.232 320 R C 2.439 178.752 176.300 0.021 0.000 1.138 320 R CA 1.157 57.269 56.100 0.021 0.000 0.936 320 R CB -0.279 30.035 30.300 0.023 0.000 0.839 320 R HN 0.135 nan 8.270 nan 0.000 0.429 321 L N 0.494 121.733 121.223 0.026 0.000 2.044 321 L HA -0.116 4.222 4.340 -0.003 0.000 0.205 321 L C 2.594 179.476 176.870 0.020 0.000 1.075 321 L CA 1.097 55.952 54.840 0.025 0.000 0.747 321 L CB -0.485 41.594 42.059 0.033 0.000 0.903 321 L HN 0.248 nan 8.230 nan 0.000 0.435 322 E N 0.343 120.554 120.200 0.019 0.000 2.153 322 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 322 E C 2.154 178.761 176.600 0.012 0.000 0.988 322 E CA 1.268 57.677 56.400 0.014 0.000 0.811 322 E CB -0.289 29.418 29.700 0.011 0.000 0.746 322 E HN 0.543 nan 8.360 nan 0.000 0.466 323 G N 0.950 109.757 108.800 0.012 0.000 2.422 323 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 323 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 323 G C 1.626 176.532 174.900 0.010 0.000 1.146 323 G CA 0.707 45.813 45.100 0.010 0.000 0.769 323 G HN 0.178 nan 8.290 nan 0.000 0.547 324 M N -0.162 119.445 119.600 0.011 0.000 2.394 324 M HA 0.195 4.674 4.480 -0.003 0.000 0.264 324 M C 2.071 178.377 176.300 0.010 0.000 1.073 324 M CA 0.774 56.080 55.300 0.010 0.000 1.111 324 M CB -0.073 32.534 32.600 0.012 0.000 1.401 324 M HN 0.114 nan 8.290 nan 0.000 0.448 325 L N -0.674 120.555 121.223 0.010 0.000 2.558 325 L HA 0.209 4.548 4.340 -0.003 0.000 0.225 325 L C 1.228 178.102 176.870 0.007 0.000 1.128 325 L CA -0.594 54.252 54.840 0.009 0.000 0.868 325 L CB -0.433 41.632 42.059 0.010 0.000 1.006 325 L HN 0.139 nan 8.230 nan 0.000 0.454 326 A N 0.000 122.824 122.820 0.007 0.000 2.254 326 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 326 A CA 0.000 52.041 52.037 0.006 0.000 0.836 326 A CB 0.000 19.003 19.000 0.006 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486