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 1rwi_1_A DATA FIRST_RESID 11 DATA SEQUENCE GQTVLPFTGI DFRLSPSGVA VDSAGNVYVT SEGMYGRVVK LAXXXXGTTV DATA SEQUENCE LPFNGLYQPQ GLAVDGAGTV YVTDFNNRVV TLAAGSNNQT VLPFDGLNYP DATA SEQUENCE EGLAVDTQGA VYVADRGNNR VVKLAAGSKT QTVLPFTGLN DPDGVAVDNS DATA SEQUENCE GNVYVTDTDN NRVVKLEAES NNQVVLPFTD ITAPWGIAVD EAGTVYVTEH DATA SEQUENCE NTNQVVKLLA GSTTSTVLPF TGLNTPLAVA VDSDRTVYVA DRGNDRVVKL DATA SEQUENCE TSLEHHHHHH 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.849 174.900 -0.085 0.000 0.946 11 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 12 Q N 0.202 119.960 119.800 -0.070 0.000 2.354 12 Q HA 0.700 5.040 4.340 0.000 0.000 0.244 12 Q C -0.115 175.883 176.000 -0.002 0.000 0.969 12 Q CA -0.086 55.697 55.803 -0.034 0.000 0.885 12 Q CB 1.349 30.127 28.738 0.066 0.000 1.241 12 Q HN 0.677 nan 8.270 nan 0.000 0.461 13 T N -1.691 112.866 114.554 0.004 0.000 2.916 13 T HA 0.593 4.943 4.350 0.000 0.000 0.292 13 T C -0.588 174.129 174.700 0.029 0.000 1.055 13 T CA -0.859 61.245 62.100 0.006 0.000 1.009 13 T CB 1.536 70.393 68.868 -0.017 0.000 1.118 13 T HN 0.426 nan 8.240 nan 0.000 0.497 14 V N 2.423 122.353 119.914 0.026 0.000 2.394 14 V HA 0.389 4.509 4.120 0.000 0.000 0.282 14 V C -0.207 175.897 176.094 0.017 0.000 1.031 14 V CA -0.902 61.423 62.300 0.042 0.000 0.881 14 V CB 1.028 32.877 31.823 0.044 0.000 0.982 14 V HN 0.773 nan 8.190 nan 0.000 0.451 15 L N 8.298 129.536 121.223 0.024 0.000 2.455 15 L HA 0.295 4.635 4.340 0.000 0.000 0.272 15 L C -1.708 175.054 176.870 -0.179 0.000 1.174 15 L CA -0.896 53.877 54.840 -0.112 0.000 0.869 15 L CB 0.301 42.243 42.059 -0.195 0.000 1.130 15 L HN 0.491 nan 8.230 nan 0.000 0.474 16 P HA 0.142 nan 4.420 nan 0.000 0.225 16 P C -0.715 176.457 177.300 -0.213 0.000 1.830 16 P CA -0.353 62.657 63.100 -0.150 0.000 1.051 16 P CB -0.357 31.278 31.700 -0.109 0.000 1.929 17 F N 1.684 121.613 119.950 -0.036 0.000 2.538 17 F HA 0.220 4.748 4.527 0.001 0.000 0.371 17 F C 1.668 177.427 175.800 -0.069 0.000 1.087 17 F CA 0.703 58.669 58.000 -0.057 0.000 1.250 17 F CB 0.434 39.391 39.000 -0.071 0.000 1.110 17 F HN 0.125 nan 8.300 nan 0.000 0.570 18 T N -0.964 113.645 114.554 0.091 0.000 2.907 18 T HA 0.605 4.955 4.350 0.000 0.000 0.292 18 T C 0.557 175.260 174.700 0.005 0.000 1.043 18 T CA -0.497 61.617 62.100 0.023 0.000 1.003 18 T CB 1.679 70.546 68.868 -0.002 0.000 1.084 18 T HN 1.128 nan 8.240 nan 0.000 0.483 19 G N 1.161 109.948 108.800 -0.021 0.000 2.155 19 G HA2 -0.184 3.776 3.960 0.000 0.000 0.257 19 G HA3 -0.184 3.776 3.960 0.000 0.000 0.257 19 G C 0.016 174.875 174.900 -0.068 0.000 0.983 19 G CA -0.049 45.034 45.100 -0.027 0.000 0.676 19 G HN 0.785 nan 8.290 nan 0.000 0.528 20 I N 1.980 122.458 120.570 -0.154 0.000 2.325 20 I HA 0.291 4.461 4.170 0.000 0.000 0.291 20 I C 0.552 176.464 176.117 -0.341 0.000 1.019 20 I CA -0.850 60.217 61.300 -0.388 0.000 1.302 20 I CB 1.337 38.986 38.000 -0.586 0.000 1.401 20 I HN 0.283 nan 8.210 nan 0.000 0.485 21 D N 5.579 125.824 120.400 -0.260 0.000 2.463 21 D HA 0.101 4.741 4.640 0.000 0.000 0.224 21 D C -0.236 176.073 176.300 0.014 0.000 1.174 21 D CA -0.217 53.733 54.000 -0.083 0.000 0.829 21 D CB -0.379 40.434 40.800 0.022 0.000 0.993 21 D HN 0.233 nan 8.370 nan 0.000 0.497 22 F N -2.310 117.629 119.950 -0.018 0.000 2.611 22 F HA 0.831 5.358 4.527 0.000 0.000 0.324 22 F C 0.428 176.204 175.800 -0.041 0.000 1.061 22 F CA -1.953 56.031 58.000 -0.027 0.000 0.954 22 F CB 0.586 39.569 39.000 -0.029 0.000 1.301 22 F HN -0.113 nan 8.300 nan 0.000 0.482 23 R N 1.369 121.971 120.500 0.169 0.000 2.449 23 R HA 0.315 4.655 4.340 0.000 0.000 0.296 23 R C 0.511 176.886 176.300 0.125 0.000 1.047 23 R CA 0.133 56.273 56.100 0.067 0.000 1.018 23 R CB -0.466 29.864 30.300 0.051 0.000 0.962 23 R HN 0.975 nan 8.270 nan 0.000 0.428 24 L N 2.105 123.317 121.223 -0.018 0.000 2.083 24 L HA -0.062 4.278 4.340 0.000 0.000 0.209 24 L C 0.958 177.824 176.870 -0.007 0.000 1.083 24 L CA 2.500 57.311 54.840 -0.048 0.000 0.752 24 L CB -0.173 41.759 42.059 -0.212 0.000 0.899 24 L HN 0.929 nan 8.230 nan 0.000 0.433 25 S N 0.186 115.870 115.700 -0.026 0.000 3.447 25 S HA -0.115 4.356 4.470 0.000 0.000 0.371 25 S C -2.258 172.300 174.600 -0.069 0.000 0.951 25 S CA 0.417 58.592 58.200 -0.041 0.000 1.269 25 S CB -1.905 61.276 63.200 -0.031 0.000 0.919 25 S HN 0.493 nan 8.310 nan 0.000 0.516 26 P HA 0.193 nan 4.420 nan 0.000 0.271 26 P C 0.596 177.844 177.300 -0.087 0.000 1.220 26 P CA -0.117 62.929 63.100 -0.090 0.000 0.768 26 P CB 1.317 32.965 31.700 -0.085 0.000 0.848 27 S N 1.775 117.415 115.700 -0.100 0.000 2.554 27 S HA 0.399 4.869 4.470 0.000 0.000 0.227 27 S C 0.808 175.352 174.600 -0.093 0.000 1.050 27 S CA 0.060 58.193 58.200 -0.112 0.000 0.927 27 S CB 0.166 63.267 63.200 -0.165 0.000 0.859 27 S HN 0.621 nan 8.310 nan 0.000 0.494 28 G N 0.356 109.111 108.800 -0.075 0.000 2.690 28 G HA2 0.637 4.598 3.960 0.000 0.000 0.293 28 G HA3 0.637 4.598 3.960 0.000 0.000 0.293 28 G C -2.065 172.828 174.900 -0.013 0.000 1.399 28 G CA -0.622 44.449 45.100 -0.048 0.000 0.890 28 G HN 0.548 nan 8.290 nan 0.000 0.485 29 V N -0.215 119.703 119.914 0.008 0.000 2.841 29 V HA 0.917 5.038 4.120 0.000 0.000 0.310 29 V C -0.617 175.495 176.094 0.031 0.000 1.090 29 V CA 0.032 62.355 62.300 0.039 0.000 0.930 29 V CB 1.665 33.523 31.823 0.058 0.000 1.014 29 V HN 1.829 nan 8.190 nan 0.000 0.425 30 A N 4.494 127.346 122.820 0.054 0.000 2.539 30 A HA 0.921 5.241 4.320 0.000 0.000 0.296 30 A C -1.583 176.028 177.584 0.043 0.000 1.073 30 A CA -0.437 51.622 52.037 0.036 0.000 0.700 30 A CB 2.190 21.206 19.000 0.027 0.000 1.296 30 A HN 1.632 nan 8.150 nan 0.000 0.405 31 V N 1.960 121.864 119.914 -0.017 0.000 2.709 31 V HA 0.618 4.738 4.120 0.000 0.000 0.308 31 V C -1.324 174.797 176.094 0.044 0.000 1.062 31 V CA -0.485 61.788 62.300 -0.044 0.000 0.901 31 V CB 1.867 33.512 31.823 -0.298 0.000 1.003 31 V HN 1.178 nan 8.190 nan 0.000 0.425 32 D N 3.622 124.101 120.400 0.131 0.000 2.478 32 D HA 0.274 4.915 4.640 0.000 0.000 0.263 32 D C 1.233 177.569 176.300 0.060 0.000 1.153 32 D CA 0.202 54.266 54.000 0.107 0.000 1.038 32 D CB 1.302 42.211 40.800 0.181 0.000 1.120 32 D HN 0.514 nan 8.370 nan 0.000 0.564 33 S N -1.128 114.600 115.700 0.046 0.000 2.442 33 S HA -0.106 4.364 4.470 0.000 0.000 0.236 33 S C 1.753 176.355 174.600 0.004 0.000 1.007 33 S CA 0.633 58.846 58.200 0.020 0.000 0.965 33 S CB -0.718 62.491 63.200 0.015 0.000 0.773 33 S HN 0.652 nan 8.310 nan 0.000 0.504 34 A N 0.636 123.470 122.820 0.023 0.000 2.218 34 A HA 0.577 4.897 4.320 0.000 0.000 0.209 34 A C 1.793 179.377 177.584 0.001 0.000 1.168 34 A CA 0.542 52.584 52.037 0.008 0.000 0.804 34 A CB -0.963 18.049 19.000 0.021 0.000 0.834 34 A HN 1.497 nan 8.150 nan 0.000 0.482 35 G N -0.462 108.342 108.800 0.007 0.000 2.157 35 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 35 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 35 G C -0.099 174.771 174.900 -0.051 0.000 0.979 35 G CA 0.029 45.121 45.100 -0.013 0.000 0.650 35 G HN 0.499 nan 8.290 nan 0.000 0.529 36 N N 0.075 118.752 118.700 -0.038 0.000 2.492 36 N HA 0.380 5.120 4.740 0.000 0.000 0.260 36 N C 0.128 175.526 175.510 -0.186 0.000 1.215 36 N CA 0.306 53.266 53.050 -0.150 0.000 0.923 36 N CB 1.831 40.197 38.487 -0.202 0.000 1.092 36 N HN 0.148 nan 8.380 nan 0.000 0.448 37 V N 2.715 122.439 119.914 -0.315 0.000 2.513 37 V HA 0.396 4.516 4.120 0.000 0.000 0.299 37 V C -0.828 175.130 176.094 -0.227 0.000 1.035 37 V CA -0.635 61.537 62.300 -0.213 0.000 0.889 37 V CB 0.592 32.288 31.823 -0.212 0.000 0.988 37 V HN 0.491 nan 8.190 nan 0.000 0.440 38 Y N 3.145 123.458 120.300 0.021 0.000 2.446 38 Y HA 0.750 5.300 4.550 0.000 0.000 0.345 38 Y C -0.059 175.879 175.900 0.063 0.000 0.984 38 Y CA -1.183 56.962 58.100 0.075 0.000 1.058 38 Y CB 2.327 40.824 38.460 0.062 0.000 1.220 38 Y HN 0.519 nan 8.280 nan 0.000 0.455 39 V N -0.995 119.034 119.914 0.192 0.000 2.760 39 V HA 0.698 4.818 4.120 0.000 0.000 0.309 39 V C -0.355 175.751 176.094 0.020 0.000 1.077 39 V CA -0.957 61.385 62.300 0.070 0.000 0.910 39 V CB 1.354 33.165 31.823 -0.021 0.000 1.008 39 V HN 0.808 nan 8.190 nan 0.000 0.424 40 T N 1.301 115.836 114.554 -0.031 0.000 2.869 40 T HA 0.536 4.886 4.350 0.000 0.000 0.295 40 T C 0.236 174.879 174.700 -0.094 0.000 0.987 40 T CA -0.008 62.041 62.100 -0.086 0.000 1.109 40 T CB 1.220 70.007 68.868 -0.135 0.000 0.932 40 T HN 1.297 nan 8.240 nan 0.000 0.518 41 S N 1.970 117.613 115.700 -0.095 0.000 2.498 41 S HA 0.294 4.764 4.470 0.000 0.000 0.324 41 S C -0.307 174.215 174.600 -0.131 0.000 1.071 41 S CA -0.808 57.346 58.200 -0.077 0.000 1.113 41 S CB 0.497 63.703 63.200 0.010 0.000 0.976 41 S HN 0.811 nan 8.310 nan 0.000 0.462 42 E N 2.934 123.054 120.200 -0.134 0.000 2.349 42 E HA 0.636 4.987 4.350 0.000 0.000 0.262 42 E C 0.123 176.633 176.600 -0.149 0.000 1.088 42 E CA -0.109 56.182 56.400 -0.181 0.000 0.899 42 E CB 1.115 30.697 29.700 -0.198 0.000 1.044 42 E HN 0.967 nan 8.360 nan 0.000 0.420 43 G N 1.596 110.291 108.800 -0.175 0.000 2.337 43 G HA2 -0.080 3.880 3.960 0.000 0.000 0.310 43 G HA3 -0.080 3.880 3.960 0.000 0.000 0.310 43 G C 0.357 175.195 174.900 -0.103 0.000 1.534 43 G CA -0.280 44.752 45.100 -0.115 0.000 0.982 43 G HN 0.505 nan 8.290 nan 0.000 0.672 44 M N 0.062 119.664 119.600 0.004 0.000 2.213 44 M HA 0.048 4.528 4.480 0.000 0.000 0.263 44 M C 1.678 178.065 176.300 0.145 0.000 1.062 44 M CA 2.137 57.552 55.300 0.193 0.000 1.105 44 M CB -0.613 32.120 32.600 0.223 0.000 1.385 44 M HN 1.128 nan 8.290 nan 0.000 0.417 45 Y N 2.293 122.604 120.300 0.019 0.000 2.691 45 Y HA 0.638 5.188 4.550 0.000 0.000 0.338 45 Y C 0.765 176.594 175.900 -0.118 0.000 1.148 45 Y CA -1.009 57.066 58.100 -0.042 0.000 1.430 45 Y CB -0.992 37.422 38.460 -0.077 0.000 1.303 45 Y HN 0.257 nan 8.280 nan 0.000 0.499 46 G N 1.993 110.735 108.800 -0.097 0.000 2.467 46 G HA2 0.524 4.485 3.960 0.000 0.000 0.257 46 G HA3 0.524 4.485 3.960 0.000 0.000 0.257 46 G C -0.037 174.763 174.900 -0.166 0.000 1.227 46 G CA -0.539 44.471 45.100 -0.151 0.000 0.835 46 G HN 0.834 nan 8.290 nan 0.000 0.556 47 R N -0.182 120.202 120.500 -0.192 0.000 2.808 47 R HA 0.559 4.899 4.340 0.000 0.000 0.272 47 R C -1.398 174.855 176.300 -0.079 0.000 0.995 47 R CA -0.872 55.142 56.100 -0.143 0.000 0.917 47 R CB 2.663 32.803 30.300 -0.266 0.000 1.217 47 R HN 0.349 nan 8.270 nan 0.000 0.471 48 V N 2.203 122.134 119.914 0.027 0.000 2.417 48 V HA 0.393 4.514 4.120 0.000 0.000 0.291 48 V C -0.464 175.737 176.094 0.178 0.000 1.024 48 V CA -0.739 61.617 62.300 0.093 0.000 0.861 48 V CB 1.830 33.744 31.823 0.152 0.000 0.985 48 V HN 0.420 nan 8.190 nan 0.000 0.436 49 V N 4.974 124.980 119.914 0.154 0.000 2.459 49 V HA 0.503 4.624 4.120 0.000 0.000 0.295 49 V C -0.041 176.155 176.094 0.169 0.000 1.029 49 V CA -0.820 61.579 62.300 0.165 0.000 0.874 49 V CB 1.771 33.651 31.823 0.094 0.000 0.985 49 V HN 0.853 nan 8.190 nan 0.000 0.438 50 K N 4.101 124.567 120.400 0.110 0.000 2.244 50 K HA 0.660 4.981 4.320 0.000 0.000 0.260 50 K C -1.600 174.972 176.600 -0.046 0.000 0.951 50 K CA -0.781 55.444 56.287 -0.103 0.000 0.826 50 K CB 1.754 34.128 32.500 -0.210 0.000 1.108 50 K HN 0.523 nan 8.250 nan 0.000 0.433 51 L N 4.290 125.433 121.223 -0.133 0.000 2.295 51 L HA 0.504 4.844 4.340 0.000 0.000 0.281 51 L C -0.605 176.132 176.870 -0.222 0.000 1.018 51 L CA -0.068 54.665 54.840 -0.179 0.000 0.841 51 L CB 0.880 42.711 42.059 -0.379 0.000 1.218 51 L HN 0.795 nan 8.230 nan 0.000 0.424 58 T N 1.784 116.333 114.554 -0.008 0.000 2.767 58 T HA 0.630 4.981 4.350 0.000 0.000 0.284 58 T C -0.019 174.711 174.700 0.050 0.000 0.973 58 T CA 0.375 62.497 62.100 0.037 0.000 0.996 58 T CB 1.204 70.124 68.868 0.087 0.000 0.927 58 T HN 0.886 nan 8.240 nan 0.000 0.456 59 T N -0.457 114.134 114.554 0.061 0.000 2.916 59 T HA 0.702 5.052 4.350 0.000 0.000 0.292 59 T C -0.508 174.262 174.700 0.116 0.000 1.055 59 T CA -0.819 61.325 62.100 0.074 0.000 1.009 59 T CB 1.249 70.145 68.868 0.048 0.000 1.118 59 T HN 0.247 nan 8.240 nan 0.000 0.497 60 V N 2.705 122.696 119.914 0.128 0.000 2.394 60 V HA 0.364 4.484 4.120 0.000 0.000 0.282 60 V C 0.288 176.457 176.094 0.126 0.000 1.031 60 V CA -0.898 61.496 62.300 0.156 0.000 0.881 60 V CB 0.965 32.894 31.823 0.177 0.000 0.982 60 V HN 0.762 nan 8.190 nan 0.000 0.451 61 L N 7.260 128.583 121.223 0.166 0.000 2.417 61 L HA 0.312 4.653 4.340 0.000 0.000 0.268 61 L C -1.405 175.515 176.870 0.082 0.000 1.158 61 L CA -1.382 53.534 54.840 0.127 0.000 0.819 61 L CB 0.841 43.034 42.059 0.222 0.000 1.112 61 L HN 0.486 nan 8.230 nan 0.000 0.458 62 P HA 0.064 nan 4.420 nan 0.000 0.237 62 P C -0.428 176.808 177.300 -0.108 0.000 1.723 62 P CA -0.032 63.031 63.100 -0.062 0.000 0.882 62 P CB -0.404 31.244 31.700 -0.088 0.000 1.810 63 F N 1.250 121.198 119.950 -0.002 0.000 2.450 63 F HA 0.200 4.728 4.527 0.000 0.000 0.339 63 F C 1.141 176.934 175.800 -0.012 0.000 1.146 63 F CA 0.374 58.370 58.000 -0.008 0.000 1.267 63 F CB 0.466 39.460 39.000 -0.009 0.000 1.178 63 F HN 0.005 nan 8.300 nan 0.000 0.585 64 N N -0.194 118.630 118.700 0.206 0.000 2.295 64 N HA 0.491 5.231 4.740 0.000 0.000 0.293 64 N C 0.033 175.600 175.510 0.095 0.000 1.040 64 N CA -0.153 52.960 53.050 0.105 0.000 0.840 64 N CB 1.957 40.481 38.487 0.062 0.000 1.468 64 N HN 0.827 nan 8.380 nan 0.000 0.478 65 G N 1.043 109.881 108.800 0.063 0.000 2.136 65 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 65 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 65 G C -0.123 174.817 174.900 0.067 0.000 0.989 65 G CA -0.315 44.818 45.100 0.055 0.000 0.682 65 G HN 0.415 nan 8.290 nan 0.000 0.522 66 L N -0.027 121.224 121.223 0.047 0.000 2.455 66 L HA 0.406 4.746 4.340 0.000 0.000 0.272 66 L C 0.404 177.319 176.870 0.075 0.000 1.174 66 L CA -0.494 54.355 54.840 0.014 0.000 0.869 66 L CB 0.483 42.490 42.059 -0.087 0.000 1.130 66 L HN 0.260 nan 8.230 nan 0.000 0.474 67 Y N 4.213 124.483 120.300 -0.050 0.000 2.332 67 Y HA 0.205 4.755 4.550 0.000 0.000 0.326 67 Y C -0.309 175.561 175.900 -0.049 0.000 0.978 67 Y CA -1.123 56.961 58.100 -0.027 0.000 1.205 67 Y CB 0.854 39.327 38.460 0.022 0.000 1.131 67 Y HN 0.607 nan 8.280 nan 0.000 0.462 68 Q N 5.167 124.603 119.800 -0.607 0.000 2.447 68 Q HA -0.155 4.185 4.340 0.000 0.000 0.348 68 Q C -2.517 173.126 176.000 -0.595 0.000 1.421 68 Q CA 0.501 55.911 55.803 -0.654 0.000 0.978 68 Q CB -1.315 26.899 28.738 -0.872 0.000 1.191 68 Q HN 0.565 nan 8.270 nan 0.000 0.371 69 P HA 0.006 nan 4.420 nan 0.000 0.269 69 P C 0.463 177.542 177.300 -0.368 0.000 1.209 69 P CA 0.246 63.144 63.100 -0.338 0.000 0.776 69 P CB 0.921 32.459 31.700 -0.270 0.000 0.876 70 Q N 1.648 121.254 119.800 -0.323 0.000 2.965 70 Q HA 0.299 4.639 4.340 0.000 0.000 0.217 70 Q C 1.083 176.985 176.000 -0.163 0.000 1.113 70 Q CA 0.074 55.714 55.803 -0.272 0.000 0.373 70 Q CB -0.698 27.875 28.738 -0.276 0.000 5.238 70 Q HN 0.567 nan 8.270 nan 0.000 0.337 71 G N 1.487 110.218 108.800 -0.116 0.000 2.569 71 G HA2 0.514 4.474 3.960 0.000 0.000 0.249 71 G HA3 0.514 4.474 3.960 0.000 0.000 0.249 71 G C -0.287 174.572 174.900 -0.068 0.000 1.216 71 G CA -0.191 44.865 45.100 -0.075 0.000 0.845 71 G HN 0.331 nan 8.290 nan 0.000 0.568 72 L N -1.321 119.878 121.223 -0.039 0.000 2.479 72 L HA 0.990 5.330 4.340 0.000 0.000 0.255 72 L C -0.569 176.305 176.870 0.008 0.000 1.026 72 L CA -1.321 53.510 54.840 -0.015 0.000 0.842 72 L CB 1.960 44.000 42.059 -0.032 0.000 1.444 72 L HN 0.969 nan 8.230 nan 0.000 0.409 73 A N 0.900 123.744 122.820 0.040 0.000 2.612 73 A HA 0.791 5.111 4.320 0.000 0.000 0.293 73 A C -1.868 175.760 177.584 0.074 0.000 1.075 73 A CA -0.331 51.724 52.037 0.030 0.000 0.680 73 A CB 2.024 21.028 19.000 0.006 0.000 1.279 73 A HN 1.168 nan 8.150 nan 0.000 0.411 74 V N 1.826 121.745 119.914 0.008 0.000 2.638 74 V HA 0.657 4.777 4.120 0.000 0.000 0.306 74 V C -1.276 174.861 176.094 0.071 0.000 1.052 74 V CA -0.347 61.949 62.300 -0.006 0.000 0.885 74 V CB 1.780 33.417 31.823 -0.309 0.000 0.999 74 V HN 1.221 nan 8.190 nan 0.000 0.424 75 D N 4.355 124.858 120.400 0.173 0.000 2.466 75 D HA 0.387 5.028 4.640 0.000 0.000 0.262 75 D C 1.223 177.576 176.300 0.088 0.000 1.177 75 D CA 0.197 54.282 54.000 0.142 0.000 1.035 75 D CB 1.354 42.292 40.800 0.231 0.000 1.105 75 D HN 0.587 nan 8.370 nan 0.000 0.551 76 G N -1.178 107.667 108.800 0.075 0.000 2.498 76 G HA2 -0.009 3.951 3.960 0.000 0.000 0.219 76 G HA3 -0.009 3.951 3.960 0.000 0.000 0.219 76 G C 1.145 176.076 174.900 0.052 0.000 1.119 76 G CA 0.692 45.825 45.100 0.056 0.000 0.766 76 G HN 0.650 nan 8.290 nan 0.000 0.552 77 A N -0.475 122.381 122.820 0.060 0.000 2.275 77 A HA 0.501 4.822 4.320 0.000 0.000 0.212 77 A C 1.953 179.558 177.584 0.035 0.000 1.201 77 A CA 1.116 53.180 52.037 0.045 0.000 0.843 77 A CB -0.326 18.700 19.000 0.044 0.000 0.873 77 A HN 1.461 nan 8.150 nan 0.000 0.492 78 G N -0.960 107.864 108.800 0.040 0.000 2.143 78 G HA2 -0.236 3.724 3.960 0.000 0.000 0.249 78 G HA3 -0.236 3.724 3.960 0.000 0.000 0.249 78 G C 0.377 175.264 174.900 -0.023 0.000 0.981 78 G CA 0.455 45.570 45.100 0.024 0.000 0.665 78 G HN 0.572 nan 8.290 nan 0.000 0.528 79 T N 0.773 115.313 114.554 -0.024 0.000 2.888 79 T HA 0.436 4.786 4.350 0.000 0.000 0.301 79 T C 0.560 175.147 174.700 -0.188 0.000 1.001 79 T CA 0.132 62.145 62.100 -0.146 0.000 1.147 79 T CB 1.966 70.713 68.868 -0.202 0.000 0.931 79 T HN 0.402 nan 8.240 nan 0.000 0.541 80 V N 4.927 124.703 119.914 -0.231 0.000 2.435 80 V HA 0.431 4.551 4.120 0.000 0.000 0.290 80 V C -0.856 175.192 176.094 -0.076 0.000 1.030 80 V CA -0.796 61.453 62.300 -0.086 0.000 0.881 80 V CB 0.748 32.587 31.823 0.027 0.000 0.983 80 V HN 0.795 nan 8.190 nan 0.000 0.445 81 Y N 2.961 123.298 120.300 0.062 0.000 2.393 81 Y HA 0.776 5.326 4.550 0.000 0.000 0.341 81 Y C -0.171 175.715 175.900 -0.023 0.000 0.988 81 Y CA -1.091 57.050 58.100 0.070 0.000 1.078 81 Y CB 2.224 40.721 38.460 0.063 0.000 1.203 81 Y HN 0.343 nan 8.280 nan 0.000 0.453 82 V N 1.668 121.615 119.914 0.055 0.000 2.808 82 V HA 0.475 4.595 4.120 0.000 0.000 0.308 82 V C -0.382 175.659 176.094 -0.089 0.000 1.099 82 V CA -1.058 61.170 62.300 -0.120 0.000 0.920 82 V CB 2.172 33.737 31.823 -0.429 0.000 1.014 82 V HN 0.870 nan 8.190 nan 0.000 0.425 83 T N 0.189 114.685 114.554 -0.096 0.000 2.928 83 T HA 0.844 5.195 4.350 0.000 0.000 0.284 83 T C -0.808 173.830 174.700 -0.104 0.000 1.008 83 T CA -0.527 61.523 62.100 -0.082 0.000 1.057 83 T CB 2.010 70.835 68.868 -0.072 0.000 1.018 83 T HN 0.904 nan 8.240 nan 0.000 0.493 84 D N -0.047 120.331 120.400 -0.037 0.000 2.677 84 D HA 0.259 4.899 4.640 0.000 0.000 0.298 84 D C -0.470 175.959 176.300 0.215 0.000 1.250 84 D CA -1.157 52.821 54.000 -0.036 0.000 0.888 84 D CB 0.134 40.894 40.800 -0.068 0.000 1.397 84 D HN 0.298 nan 8.370 nan 0.000 0.461 85 F N 0.017 119.957 119.950 -0.016 0.000 2.773 85 F HA 0.243 4.770 4.527 0.000 0.000 0.304 85 F C 1.236 177.124 175.800 0.147 0.000 1.129 85 F CA -0.276 57.760 58.000 0.060 0.000 1.378 85 F CB -1.358 37.680 39.000 0.063 0.000 1.095 85 F HN 0.359 nan 8.300 nan 0.000 0.565 86 N N 0.689 119.580 118.700 0.319 0.000 2.501 86 N HA -0.081 4.660 4.740 0.000 0.000 0.195 86 N C -0.324 175.211 175.510 0.041 0.000 1.213 86 N CA 0.004 53.142 53.050 0.147 0.000 0.864 86 N CB -0.201 38.358 38.487 0.121 0.000 0.999 86 N HN 0.001 nan 8.380 nan 0.000 0.454 87 N N 1.006 119.720 118.700 0.023 0.000 2.746 87 N HA -0.167 4.574 4.740 0.000 0.000 0.250 87 N C -0.887 174.616 175.510 -0.010 0.000 1.055 87 N CA 0.914 53.939 53.050 -0.043 0.000 0.699 87 N CB -1.095 37.319 38.487 -0.122 0.000 0.919 87 N HN 0.608 nan 8.380 nan 0.000 0.548 88 R N -3.131 117.374 120.500 0.008 0.000 2.766 88 R HA 0.748 5.088 4.340 0.000 0.000 0.270 88 R C -1.456 174.848 176.300 0.007 0.000 1.035 88 R CA -1.001 55.116 56.100 0.029 0.000 0.911 88 R CB 1.174 31.511 30.300 0.060 0.000 1.243 88 R HN -0.135 nan 8.270 nan 0.000 0.460 89 V N 1.393 121.348 119.914 0.067 0.000 2.487 89 V HA 0.485 4.606 4.120 0.000 0.000 0.298 89 V C -0.608 175.582 176.094 0.160 0.000 1.028 89 V CA -0.792 61.565 62.300 0.094 0.000 0.860 89 V CB 1.531 33.437 31.823 0.139 0.000 0.991 89 V HN 0.553 nan 8.190 nan 0.000 0.427 90 V N 5.187 125.177 119.914 0.126 0.000 2.667 90 V HA 0.921 5.041 4.120 0.000 0.000 0.308 90 V C 0.082 176.310 176.094 0.222 0.000 1.048 90 V CA 0.179 62.581 62.300 0.170 0.000 0.928 90 V CB 2.448 34.378 31.823 0.179 0.000 1.004 90 V HN 1.097 nan 8.190 nan 0.000 0.444 91 T N 4.037 118.699 114.554 0.181 0.000 2.906 91 T HA 0.750 5.100 4.350 0.000 0.000 0.295 91 T C -1.300 173.378 174.700 -0.037 0.000 1.061 91 T CA -0.730 61.380 62.100 0.016 0.000 1.000 91 T CB 1.639 70.350 68.868 -0.262 0.000 1.103 91 T HN 0.838 nan 8.240 nan 0.000 0.486 92 L N 2.274 123.389 121.223 -0.180 0.000 2.491 92 L HA 0.760 5.101 4.340 0.000 0.000 0.267 92 L C 0.133 176.857 176.870 -0.243 0.000 0.971 92 L CA -0.401 54.245 54.840 -0.324 0.000 0.857 92 L CB 1.201 42.814 42.059 -0.743 0.000 1.226 92 L HN 1.174 nan 8.230 nan 0.000 0.408 93 A N 3.770 126.477 122.820 -0.188 0.000 2.466 93 A HA 0.621 4.942 4.320 0.000 0.000 0.238 93 A C 0.562 178.085 177.584 -0.102 0.000 1.074 93 A CA 0.307 52.267 52.037 -0.129 0.000 0.774 93 A CB 0.126 19.071 19.000 -0.092 0.000 1.015 93 A HN 1.159 nan 8.150 nan 0.000 0.498 94 A N 0.933 123.718 122.820 -0.059 0.000 2.524 94 A HA 0.487 4.807 4.320 0.000 0.000 0.250 94 A C 1.665 179.231 177.584 -0.030 0.000 1.078 94 A CA 0.741 52.763 52.037 -0.025 0.000 0.761 94 A CB -0.870 18.134 19.000 0.006 0.000 1.012 94 A HN 2.760 nan 8.150 nan 0.000 0.500 95 G N 1.413 110.196 108.800 -0.028 0.000 2.212 95 G HA2 -0.246 3.715 3.960 0.000 0.000 0.266 95 G HA3 -0.246 3.715 3.960 0.000 0.000 0.266 95 G C 0.768 175.638 174.900 -0.050 0.000 0.978 95 G CA 0.842 45.924 45.100 -0.030 0.000 0.632 95 G HN 1.724 nan 8.290 nan 0.000 0.537 96 S N -0.067 115.588 115.700 -0.075 0.000 2.592 96 S HA 0.524 4.994 4.470 0.000 0.000 0.271 96 S C 1.231 175.763 174.600 -0.113 0.000 1.326 96 S CA 0.201 58.347 58.200 -0.089 0.000 1.024 96 S CB 0.587 63.726 63.200 -0.102 0.000 0.921 96 S HN 0.282 nan 8.310 nan 0.000 0.527 97 N N 2.311 120.953 118.700 -0.097 0.000 2.205 97 N HA 0.158 4.898 4.740 0.000 0.000 0.201 97 N C -0.992 174.452 175.510 -0.110 0.000 1.128 97 N CA 0.074 53.063 53.050 -0.101 0.000 0.867 97 N CB 0.075 38.524 38.487 -0.062 0.000 0.996 97 N HN 0.474 nan 8.380 nan 0.000 0.503 98 N N 1.843 120.477 118.700 -0.110 0.000 2.524 98 N HA 0.069 4.809 4.740 0.000 0.000 0.261 98 N C -0.156 175.293 175.510 -0.101 0.000 0.998 98 N CA -0.254 52.745 53.050 -0.086 0.000 0.915 98 N CB 1.681 40.135 38.487 -0.055 0.000 1.187 98 N HN 0.264 nan 8.380 nan 0.000 0.507 99 Q N 0.455 120.197 119.800 -0.096 0.000 2.368 99 Q HA 0.413 4.753 4.340 0.000 0.000 0.237 99 Q C -0.401 175.592 176.000 -0.011 0.000 0.987 99 Q CA -0.211 55.549 55.803 -0.071 0.000 0.896 99 Q CB 0.640 29.385 28.738 0.011 0.000 1.241 99 Q HN 0.476 nan 8.270 nan 0.000 0.485 100 T N -1.885 112.673 114.554 0.008 0.000 2.908 100 T HA 0.607 4.957 4.350 0.000 0.000 0.290 100 T C -0.454 174.286 174.700 0.067 0.000 1.034 100 T CA -0.866 61.250 62.100 0.027 0.000 1.010 100 T CB 1.575 70.448 68.868 0.008 0.000 1.068 100 T HN 0.431 nan 8.240 nan 0.000 0.481 101 V N 2.943 122.899 119.914 0.070 0.000 2.435 101 V HA 0.401 4.521 4.120 0.000 0.000 0.290 101 V C 0.212 176.367 176.094 0.102 0.000 1.030 101 V CA -0.989 61.370 62.300 0.097 0.000 0.881 101 V CB 1.183 33.056 31.823 0.082 0.000 0.983 101 V HN 0.809 nan 8.190 nan 0.000 0.445 102 L N 6.795 128.114 121.223 0.161 0.000 2.397 102 L HA 0.349 4.689 4.340 0.000 0.000 0.271 102 L C -1.524 175.412 176.870 0.110 0.000 1.148 102 L CA -1.410 53.514 54.840 0.141 0.000 0.825 102 L CB 1.049 43.253 42.059 0.242 0.000 1.117 102 L HN 0.489 nan 8.230 nan 0.000 0.456 103 P HA 0.085 nan 4.420 nan 0.000 0.228 103 P C -0.417 176.830 177.300 -0.088 0.000 1.748 103 P CA -0.088 62.990 63.100 -0.036 0.000 0.909 103 P CB -0.408 31.253 31.700 -0.065 0.000 1.882 104 F N 1.118 121.075 119.950 0.011 0.000 2.450 104 F HA 0.213 4.740 4.527 0.000 0.000 0.339 104 F C 1.240 177.041 175.800 0.002 0.000 1.146 104 F CA 0.462 58.465 58.000 0.005 0.000 1.267 104 F CB 0.485 39.491 39.000 0.011 0.000 1.178 104 F HN 0.033 nan 8.300 nan 0.000 0.585 105 D N 0.012 120.530 120.400 0.197 0.000 2.649 105 D HA 0.466 5.107 4.640 0.000 0.000 0.249 105 D C 0.263 176.617 176.300 0.090 0.000 1.112 105 D CA 0.083 54.145 54.000 0.103 0.000 0.850 105 D CB 1.408 42.242 40.800 0.058 0.000 1.399 105 D HN 0.765 nan 8.370 nan 0.000 0.503 106 G N 2.743 111.574 108.800 0.051 0.000 2.176 106 G HA2 -0.248 3.713 3.960 0.000 0.000 0.252 106 G HA3 -0.248 3.713 3.960 0.000 0.000 0.252 106 G C 0.190 175.094 174.900 0.006 0.000 1.024 106 G CA 0.248 45.361 45.100 0.022 0.000 0.755 106 G HN 0.503 nan 8.290 nan 0.000 0.507 107 L N -0.271 120.952 121.223 0.000 0.000 2.461 107 L HA 0.378 4.719 4.340 0.000 0.000 0.272 107 L C 0.628 177.442 176.870 -0.093 0.000 1.197 107 L CA -0.266 54.548 54.840 -0.043 0.000 0.836 107 L CB 0.685 42.700 42.059 -0.072 0.000 1.105 107 L HN 0.227 nan 8.230 nan 0.000 0.477 108 N N 1.727 120.364 118.700 -0.105 0.000 2.581 108 N HA 0.206 4.946 4.740 0.000 0.000 0.279 108 N C -1.310 174.117 175.510 -0.137 0.000 1.124 108 N CA -0.543 52.395 53.050 -0.187 0.000 0.833 108 N CB 0.336 38.776 38.487 -0.077 0.000 1.338 108 N HN 0.442 nan 8.380 nan 0.000 0.533 109 Y N 0.220 120.410 120.300 -0.184 0.000 3.027 109 Y HA -0.194 4.357 4.550 0.000 0.000 0.195 109 Y C -2.012 173.880 175.900 -0.012 0.000 1.381 109 Y CA 0.124 58.029 58.100 -0.324 0.000 1.015 109 Y CB -1.843 36.266 38.460 -0.586 0.000 1.329 109 Y HN 0.418 nan 8.280 nan 0.000 0.462 110 P HA 0.056 nan 4.420 nan 0.000 0.271 110 P C 0.416 177.841 177.300 0.208 0.000 1.216 110 P CA 0.331 63.492 63.100 0.103 0.000 0.776 110 P CB 1.666 33.357 31.700 -0.015 0.000 0.881 111 E N 1.592 121.853 120.200 0.102 0.000 3.130 111 E HA 0.198 4.548 4.350 0.000 0.000 0.264 111 E C 1.002 177.596 176.600 -0.010 0.000 1.006 111 E CA -0.163 56.278 56.400 0.067 0.000 0.973 111 E CB -0.577 29.166 29.700 0.072 0.000 3.001 111 E HN 0.523 nan 8.360 nan 0.000 0.586 112 G N 1.662 110.451 108.800 -0.017 0.000 2.491 112 G HA2 0.392 4.353 3.960 0.000 0.000 0.242 112 G HA3 0.392 4.353 3.960 0.000 0.000 0.242 112 G C -0.616 174.270 174.900 -0.023 0.000 1.266 112 G CA -0.100 44.985 45.100 -0.026 0.000 0.844 112 G HN 0.122 nan 8.290 nan 0.000 0.571 113 L N 1.234 122.448 121.223 -0.015 0.000 2.409 113 L HA 0.845 5.185 4.340 0.000 0.000 0.262 113 L C -0.227 176.655 176.870 0.020 0.000 0.992 113 L CA -0.814 54.026 54.840 0.001 0.000 0.817 113 L CB 2.093 44.144 42.059 -0.013 0.000 1.350 113 L HN 0.779 nan 8.230 nan 0.000 0.411 114 A N 3.300 126.157 122.820 0.062 0.000 2.515 114 A HA 0.821 5.141 4.320 0.000 0.000 0.296 114 A C -1.897 175.739 177.584 0.088 0.000 1.094 114 A CA -0.542 51.525 52.037 0.049 0.000 0.718 114 A CB 2.191 21.194 19.000 0.006 0.000 1.307 114 A HN 0.653 nan 8.150 nan 0.000 0.408 115 V N 1.882 121.803 119.914 0.012 0.000 2.686 115 V HA 0.604 4.724 4.120 0.000 0.000 0.306 115 V C -1.345 174.781 176.094 0.053 0.000 1.065 115 V CA -0.461 61.822 62.300 -0.027 0.000 0.894 115 V CB 1.787 33.403 31.823 -0.345 0.000 1.004 115 V HN 1.187 nan 8.190 nan 0.000 0.424 116 D N 3.148 123.640 120.400 0.153 0.000 2.529 116 D HA 0.273 4.913 4.640 0.000 0.000 0.273 116 D C 1.157 177.509 176.300 0.086 0.000 1.197 116 D CA 0.417 54.494 54.000 0.129 0.000 1.070 116 D CB 1.153 42.089 40.800 0.227 0.000 1.134 116 D HN 0.580 nan 8.370 nan 0.000 0.590 117 T N -3.215 111.385 114.554 0.077 0.000 3.035 117 T HA -0.132 4.219 4.350 0.000 0.000 0.268 117 T C 1.260 175.997 174.700 0.062 0.000 1.109 117 T CA 0.885 63.023 62.100 0.063 0.000 1.119 117 T CB -0.412 68.491 68.868 0.058 0.000 0.900 117 T HN 0.466 nan 8.240 nan 0.000 0.503 118 Q N 0.741 120.583 119.800 0.070 0.000 2.403 118 Q HA 0.299 4.640 4.340 0.000 0.000 0.203 118 Q C 1.672 177.702 176.000 0.050 0.000 0.932 118 Q CA 0.235 56.072 55.803 0.057 0.000 0.945 118 Q CB 0.016 28.788 28.738 0.056 0.000 1.045 118 Q HN 0.761 nan 8.270 nan 0.000 0.511 119 G N 0.983 109.815 108.800 0.053 0.000 2.162 119 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 119 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 119 G C 0.290 175.188 174.900 -0.003 0.000 0.976 119 G CA 0.141 45.265 45.100 0.040 0.000 0.655 119 G HN 0.547 nan 8.290 nan 0.000 0.533 120 A N -0.499 122.321 122.820 0.000 0.000 2.425 120 A HA 0.660 4.980 4.320 0.000 0.000 0.249 120 A C 0.426 177.944 177.584 -0.109 0.000 1.084 120 A CA 0.416 52.396 52.037 -0.096 0.000 0.781 120 A CB 1.017 19.922 19.000 -0.157 0.000 1.019 120 A HN 1.158 nan 8.150 nan 0.000 0.490 121 V N 2.837 122.646 119.914 -0.175 0.000 2.459 121 V HA 0.385 4.505 4.120 0.000 0.000 0.295 121 V C -1.039 175.033 176.094 -0.036 0.000 1.029 121 V CA -0.244 62.036 62.300 -0.034 0.000 0.874 121 V CB 0.871 32.747 31.823 0.089 0.000 0.985 121 V HN 0.757 nan 8.190 nan 0.000 0.438 122 Y N 2.925 123.278 120.300 0.089 0.000 2.364 122 Y HA 0.710 5.260 4.550 0.000 0.000 0.340 122 Y C -0.099 175.807 175.900 0.010 0.000 0.975 122 Y CA -0.989 57.167 58.100 0.093 0.000 1.089 122 Y CB 2.153 40.656 38.460 0.072 0.000 1.192 122 Y HN 0.348 nan 8.280 nan 0.000 0.454 123 V N 2.686 122.653 119.914 0.088 0.000 2.531 123 V HA 0.612 4.732 4.120 0.000 0.000 0.301 123 V C -0.287 175.791 176.094 -0.026 0.000 1.034 123 V CA -1.163 61.095 62.300 -0.071 0.000 0.865 123 V CB 1.730 33.336 31.823 -0.362 0.000 0.995 123 V HN 0.887 nan 8.190 nan 0.000 0.424 124 A N 2.583 125.384 122.820 -0.033 0.000 2.539 124 A HA 0.352 4.672 4.320 0.000 0.000 0.306 124 A C 0.161 177.725 177.584 -0.034 0.000 1.392 124 A CA -0.092 51.919 52.037 -0.043 0.000 1.060 124 A CB -0.352 18.618 19.000 -0.050 0.000 1.134 124 A HN 0.818 nan 8.150 nan 0.000 0.542 125 D N 2.300 122.681 120.400 -0.033 0.000 2.558 125 D HA 0.060 4.701 4.640 0.000 0.000 0.221 125 D C 1.399 177.699 176.300 -0.000 0.000 1.143 125 D CA -0.074 53.914 54.000 -0.021 0.000 1.010 125 D CB 0.023 40.811 40.800 -0.020 0.000 1.068 125 D HN 0.582 nan 8.370 nan 0.000 0.511 126 R N 1.878 122.389 120.500 0.019 0.000 2.091 126 R HA -0.121 4.220 4.340 0.000 0.000 0.238 126 R C 1.759 178.071 176.300 0.020 0.000 1.136 126 R CA 1.536 57.646 56.100 0.017 0.000 0.959 126 R CB -0.262 30.061 30.300 0.039 0.000 0.856 126 R HN 0.450 nan 8.270 nan 0.000 0.437 127 G N -0.257 108.573 108.800 0.050 0.000 2.534 127 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 127 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 127 G C 0.931 175.850 174.900 0.033 0.000 1.128 127 G CA 0.242 45.380 45.100 0.064 0.000 0.784 127 G HN 0.319 nan 8.290 nan 0.000 0.542 128 N N 0.751 119.462 118.700 0.019 0.000 2.187 128 N HA 0.030 4.770 4.740 0.000 0.000 0.212 128 N C 0.100 175.619 175.510 0.015 0.000 1.152 128 N CA -0.222 52.838 53.050 0.016 0.000 0.872 128 N CB 0.246 38.743 38.487 0.016 0.000 1.025 128 N HN 0.040 nan 8.380 nan 0.000 0.514 129 N N 1.435 120.138 118.700 0.006 0.000 2.725 129 N HA -0.217 4.524 4.740 0.000 0.000 0.251 129 N C -0.421 175.093 175.510 0.007 0.000 1.031 129 N CA 0.870 53.920 53.050 -0.000 0.000 0.720 129 N CB -0.931 37.560 38.487 0.006 0.000 0.930 129 N HN 0.632 nan 8.380 nan 0.000 0.543 130 R N -3.061 117.440 120.500 0.003 0.000 2.734 130 R HA 0.722 5.062 4.340 0.000 0.000 0.271 130 R C -1.481 174.825 176.300 0.010 0.000 1.021 130 R CA -0.972 55.146 56.100 0.030 0.000 0.893 130 R CB 1.229 31.566 30.300 0.062 0.000 1.244 130 R HN -0.142 nan 8.270 nan 0.000 0.464 131 V N 1.790 121.742 119.914 0.063 0.000 2.448 131 V HA 0.495 4.615 4.120 0.000 0.000 0.295 131 V C -0.120 176.081 176.094 0.177 0.000 1.025 131 V CA -0.692 61.661 62.300 0.090 0.000 0.859 131 V CB 1.602 33.464 31.823 0.064 0.000 0.988 131 V HN 0.628 nan 8.190 nan 0.000 0.431 132 V N 1.994 122.000 119.914 0.153 0.000 2.628 132 V HA 0.753 4.874 4.120 0.000 0.000 0.306 132 V C -0.550 175.673 176.094 0.215 0.000 1.045 132 V CA -0.918 61.496 62.300 0.190 0.000 0.905 132 V CB 1.713 33.668 31.823 0.221 0.000 0.997 132 V HN 0.883 nan 8.190 nan 0.000 0.436 133 K N 3.064 123.533 120.400 0.115 0.000 2.324 133 K HA 0.762 5.082 4.320 0.000 0.000 0.253 133 K C -2.011 174.514 176.600 -0.125 0.000 0.932 133 K CA -0.897 55.321 56.287 -0.114 0.000 0.799 133 K CB 2.156 34.488 32.500 -0.280 0.000 1.154 133 K HN 0.761 nan 8.250 nan 0.000 0.425 134 L N 3.838 124.923 121.223 -0.230 0.000 2.372 134 L HA 0.509 4.849 4.340 0.000 0.000 0.273 134 L C -0.700 176.014 176.870 -0.261 0.000 0.989 134 L CA -0.156 54.469 54.840 -0.358 0.000 0.841 134 L CB 1.310 42.872 42.059 -0.827 0.000 1.225 134 L HN 0.818 nan 8.230 nan 0.000 0.414 135 A N 4.020 126.723 122.820 -0.195 0.000 2.466 135 A HA 0.599 4.920 4.320 0.000 0.000 0.238 135 A C 0.570 178.096 177.584 -0.097 0.000 1.074 135 A CA 0.235 52.195 52.037 -0.128 0.000 0.774 135 A CB 0.052 18.999 19.000 -0.088 0.000 1.015 135 A HN 1.175 nan 8.150 nan 0.000 0.498 136 A N 0.697 123.488 122.820 -0.049 0.000 2.548 136 A HA 0.471 4.792 4.320 0.000 0.000 0.247 136 A C 1.658 179.229 177.584 -0.022 0.000 1.067 136 A CA 0.809 52.839 52.037 -0.012 0.000 0.757 136 A CB -1.044 17.969 19.000 0.021 0.000 0.996 136 A HN 2.768 nan 8.150 nan 0.000 0.504 137 G N 1.481 110.268 108.800 -0.022 0.000 2.184 137 G HA2 -0.223 3.738 3.960 0.000 0.000 0.264 137 G HA3 -0.223 3.738 3.960 0.000 0.000 0.264 137 G C 0.650 175.522 174.900 -0.048 0.000 0.975 137 G CA 0.777 45.861 45.100 -0.026 0.000 0.642 137 G HN 1.692 nan 8.290 nan 0.000 0.536 138 S N -0.285 115.370 115.700 -0.075 0.000 2.610 138 S HA 0.656 5.127 4.470 0.000 0.000 0.273 138 S C 1.167 175.699 174.600 -0.114 0.000 1.274 138 S CA 1.122 59.268 58.200 -0.090 0.000 1.023 138 S CB 1.341 64.478 63.200 -0.105 0.000 0.962 138 S HN 1.389 nan 8.310 nan 0.000 0.523 139 K N 0.797 121.140 120.400 -0.096 0.000 2.387 139 K HA 0.286 4.606 4.320 0.000 0.000 0.203 139 K C 0.409 176.950 176.600 -0.098 0.000 1.030 139 K CA 0.480 56.710 56.287 -0.095 0.000 1.099 139 K CB -0.013 32.452 32.500 -0.058 0.000 0.863 139 K HN 0.839 nan 8.250 nan 0.000 0.529 140 T N -0.168 114.323 114.554 -0.104 0.000 2.934 140 T HA 0.350 4.700 4.350 0.000 0.000 0.328 140 T C 0.012 174.649 174.700 -0.104 0.000 1.068 140 T CA -0.702 61.349 62.100 -0.083 0.000 1.018 140 T CB 0.487 69.323 68.868 -0.054 0.000 1.009 140 T HN 0.486 nan 8.240 nan 0.000 0.471 141 Q N 2.362 122.094 119.800 -0.114 0.000 2.492 141 Q HA 0.418 4.759 4.340 0.000 0.000 0.238 141 Q C -0.934 175.046 176.000 -0.033 0.000 1.045 141 Q CA -0.287 55.456 55.803 -0.100 0.000 0.934 141 Q CB 0.342 29.057 28.738 -0.039 0.000 1.276 141 Q HN 0.507 nan 8.270 nan 0.000 0.521 142 T N 1.318 115.863 114.554 -0.015 0.000 2.807 142 T HA 0.360 4.710 4.350 0.000 0.000 0.279 142 T C -0.653 174.079 174.700 0.053 0.000 0.993 142 T CA -0.697 61.409 62.100 0.010 0.000 0.970 142 T CB 1.494 70.358 68.868 -0.007 0.000 0.950 142 T HN 0.454 nan 8.240 nan 0.000 0.441 143 V N 5.210 125.161 119.914 0.062 0.000 2.389 143 V HA 0.234 4.354 4.120 0.000 0.000 0.264 143 V C 0.509 176.663 176.094 0.100 0.000 1.049 143 V CA -0.573 61.782 62.300 0.093 0.000 0.932 143 V CB 0.120 31.990 31.823 0.079 0.000 1.011 143 V HN 0.722 nan 8.190 nan 0.000 0.475 144 L N 8.045 129.364 121.223 0.160 0.000 2.461 144 L HA 0.244 4.585 4.340 0.000 0.000 0.272 144 L C -1.326 175.597 176.870 0.089 0.000 1.197 144 L CA -1.272 53.649 54.840 0.135 0.000 0.836 144 L CB 0.690 42.907 42.059 0.263 0.000 1.105 144 L HN 0.483 nan 8.230 nan 0.000 0.477 145 P HA 0.075 nan 4.420 nan 0.000 0.228 145 P C -0.498 176.708 177.300 -0.156 0.000 1.748 145 P CA -0.028 63.027 63.100 -0.075 0.000 0.909 145 P CB -0.410 31.236 31.700 -0.090 0.000 1.882 146 F N 1.117 121.079 119.950 0.021 0.000 2.406 146 F HA 0.300 4.827 4.527 0.000 0.000 0.327 146 F C 1.632 177.442 175.800 0.015 0.000 1.153 146 F CA 0.468 58.478 58.000 0.017 0.000 1.218 146 F CB 0.635 39.648 39.000 0.022 0.000 1.215 146 F HN -0.039 nan 8.300 nan 0.000 0.570 147 T N -1.626 113.056 114.554 0.213 0.000 2.848 147 T HA 0.547 4.897 4.350 0.000 0.000 0.285 147 T C 0.307 175.071 174.700 0.107 0.000 0.995 147 T CA -0.491 61.681 62.100 0.121 0.000 0.970 147 T CB 1.392 70.302 68.868 0.070 0.000 0.976 147 T HN 1.205 nan 8.240 nan 0.000 0.441 148 G N 2.333 111.178 108.800 0.075 0.000 2.198 148 G HA2 -0.208 3.753 3.960 0.000 0.000 0.260 148 G HA3 -0.208 3.753 3.960 0.000 0.000 0.260 148 G C 0.025 174.950 174.900 0.041 0.000 1.025 148 G CA 0.078 45.209 45.100 0.051 0.000 0.769 148 G HN 0.950 nan 8.290 nan 0.000 0.507 149 L N -0.132 121.116 121.223 0.041 0.000 2.461 149 L HA 0.339 4.679 4.340 0.000 0.000 0.272 149 L C 0.595 177.463 176.870 -0.004 0.000 1.197 149 L CA -0.306 54.536 54.840 0.002 0.000 0.836 149 L CB 0.655 42.695 42.059 -0.032 0.000 1.105 149 L HN 0.217 nan 8.230 nan 0.000 0.477 150 N N 2.676 121.366 118.700 -0.016 0.000 2.577 150 N HA 0.101 4.841 4.740 0.000 0.000 0.275 150 N C -1.051 174.444 175.510 -0.026 0.000 1.091 150 N CA -0.347 52.694 53.050 -0.015 0.000 0.843 150 N CB 0.701 39.182 38.487 -0.010 0.000 1.295 150 N HN 0.529 nan 8.380 nan 0.000 0.530 151 D N 1.739 122.123 120.400 -0.026 0.000 2.737 151 D HA -0.126 4.515 4.640 0.000 0.000 0.238 151 D C -2.258 174.019 176.300 -0.038 0.000 1.157 151 D CA 0.305 54.288 54.000 -0.029 0.000 0.694 151 D CB -0.262 40.520 40.800 -0.030 0.000 1.021 151 D HN 0.470 nan 8.370 nan 0.000 0.420 152 P HA 0.039 nan 4.420 nan 0.000 0.271 152 P C 0.343 177.609 177.300 -0.057 0.000 1.216 152 P CA 0.296 63.350 63.100 -0.078 0.000 0.771 152 P CB 1.136 32.761 31.700 -0.126 0.000 0.864 153 D N 2.193 122.559 120.400 -0.056 0.000 2.615 153 D HA 0.148 4.788 4.640 0.000 0.000 0.259 153 D C 0.830 177.105 176.300 -0.041 0.000 0.999 153 D CA 0.382 54.361 54.000 -0.036 0.000 0.938 153 D CB 0.148 40.926 40.800 -0.036 0.000 1.121 153 D HN 0.472 nan 8.370 nan 0.000 0.487 154 G N 0.093 108.860 108.800 -0.055 0.000 2.432 154 G HA2 0.562 4.522 3.960 0.000 0.000 0.331 154 G HA3 0.562 4.522 3.960 0.000 0.000 0.331 154 G C -1.637 173.237 174.900 -0.044 0.000 1.170 154 G CA -0.509 44.565 45.100 -0.043 0.000 0.943 154 G HN 0.152 nan 8.290 nan 0.000 0.483 155 V N 0.328 120.231 119.914 -0.019 0.000 2.808 155 V HA 0.870 4.990 4.120 0.000 0.000 0.308 155 V C -0.661 175.444 176.094 0.018 0.000 1.099 155 V CA -0.181 62.118 62.300 -0.001 0.000 0.920 155 V CB 1.653 33.479 31.823 0.005 0.000 1.014 155 V HN 1.531 nan 8.190 nan 0.000 0.425 156 A N 4.689 127.542 122.820 0.054 0.000 2.498 156 A HA 0.938 5.258 4.320 0.000 0.000 0.298 156 A C -1.441 176.187 177.584 0.073 0.000 1.075 156 A CA -0.440 51.629 52.037 0.053 0.000 0.714 156 A CB 2.190 21.224 19.000 0.057 0.000 1.299 156 A HN 1.719 nan 8.150 nan 0.000 0.407 157 V N 2.099 122.008 119.914 -0.010 0.000 2.638 157 V HA 0.611 4.732 4.120 0.000 0.000 0.306 157 V C -1.204 174.928 176.094 0.063 0.000 1.052 157 V CA -0.504 61.762 62.300 -0.057 0.000 0.885 157 V CB 1.830 33.386 31.823 -0.444 0.000 0.999 157 V HN 1.178 nan 8.190 nan 0.000 0.424 158 D N 4.268 124.770 120.400 0.171 0.000 2.466 158 D HA 0.252 4.893 4.640 0.000 0.000 0.262 158 D C 0.651 177.004 176.300 0.089 0.000 1.177 158 D CA -0.454 53.636 54.000 0.150 0.000 1.035 158 D CB 0.519 41.462 40.800 0.238 0.000 1.105 158 D HN 0.347 nan 8.370 nan 0.000 0.551 159 N N -0.733 118.016 118.700 0.083 0.000 2.453 159 N HA -0.074 4.666 4.740 0.000 0.000 0.183 159 N C 1.043 176.592 175.510 0.064 0.000 1.041 159 N CA 0.503 53.594 53.050 0.069 0.000 0.900 159 N CB -0.111 38.416 38.487 0.067 0.000 0.961 159 N HN 0.315 nan 8.380 nan 0.000 0.443 160 S N -0.811 114.930 115.700 0.069 0.000 2.558 160 S HA 0.192 4.662 4.470 0.000 0.000 0.217 160 S C 1.385 176.010 174.600 0.041 0.000 0.975 160 S CA 0.487 58.720 58.200 0.054 0.000 0.912 160 S CB 0.315 63.547 63.200 0.054 0.000 0.776 160 S HN 0.549 nan 8.310 nan 0.000 0.526 161 G N 2.411 111.236 108.800 0.040 0.000 2.143 161 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 161 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 161 G C -0.213 174.667 174.900 -0.032 0.000 0.981 161 G CA -0.408 44.705 45.100 0.021 0.000 0.665 161 G HN 0.469 nan 8.290 nan 0.000 0.528 162 N N -0.023 118.646 118.700 -0.052 0.000 2.454 162 N HA 0.330 5.070 4.740 0.000 0.000 0.254 162 N C 0.113 175.447 175.510 -0.294 0.000 1.228 162 N CA 0.452 53.376 53.050 -0.211 0.000 0.900 162 N CB 1.744 40.054 38.487 -0.295 0.000 1.089 162 N HN 0.155 nan 8.380 nan 0.000 0.449 163 V N 3.214 122.917 119.914 -0.353 0.000 2.448 163 V HA 0.344 4.464 4.120 0.000 0.000 0.295 163 V C -0.859 175.145 176.094 -0.151 0.000 1.025 163 V CA -0.693 61.509 62.300 -0.162 0.000 0.859 163 V CB 0.355 32.204 31.823 0.043 0.000 0.988 163 V HN 0.468 nan 8.190 nan 0.000 0.431 164 Y N 3.043 123.392 120.300 0.082 0.000 2.364 164 Y HA 0.757 5.307 4.550 0.000 0.000 0.340 164 Y C -0.099 175.808 175.900 0.012 0.000 0.975 164 Y CA -1.053 57.099 58.100 0.087 0.000 1.089 164 Y CB 2.183 40.681 38.460 0.062 0.000 1.192 164 Y HN 0.358 nan 8.280 nan 0.000 0.454 165 V N 1.820 121.796 119.914 0.102 0.000 2.638 165 V HA 0.352 4.472 4.120 0.000 0.000 0.306 165 V C -0.444 175.613 176.094 -0.062 0.000 1.052 165 V CA -1.171 61.077 62.300 -0.085 0.000 0.885 165 V CB 2.282 33.859 31.823 -0.411 0.000 0.999 165 V HN 0.845 nan 8.190 nan 0.000 0.424 166 T N -0.421 114.085 114.554 -0.081 0.000 2.738 166 T HA 0.250 4.600 4.350 0.000 0.000 0.294 166 T C -0.237 174.407 174.700 -0.093 0.000 0.914 166 T CA -0.415 61.630 62.100 -0.092 0.000 1.052 166 T CB 0.491 69.302 68.868 -0.097 0.000 0.897 166 T HN 0.592 nan 8.240 nan 0.000 0.522 167 D N 3.318 123.671 120.400 -0.079 0.000 2.522 167 D HA 0.212 4.852 4.640 0.000 0.000 0.218 167 D C 1.247 177.516 176.300 -0.051 0.000 1.149 167 D CA -0.281 53.679 54.000 -0.067 0.000 0.981 167 D CB 0.328 41.102 40.800 -0.042 0.000 1.041 167 D HN 0.569 nan 8.370 nan 0.000 0.518 168 T N 1.115 115.636 114.554 -0.055 0.000 2.652 168 T HA -0.160 4.190 4.350 0.000 0.000 0.267 168 T C 0.978 175.656 174.700 -0.037 0.000 1.039 168 T CA 1.105 63.175 62.100 -0.049 0.000 1.153 168 T CB -0.007 68.833 68.868 -0.046 0.000 0.863 168 T HN 0.318 nan 8.240 nan 0.000 0.428 169 D N 0.865 121.246 120.400 -0.031 0.000 2.363 169 D HA 0.030 4.670 4.640 0.000 0.000 0.220 169 D C 1.440 177.730 176.300 -0.016 0.000 0.994 169 D CA 0.397 54.383 54.000 -0.023 0.000 0.890 169 D CB -0.211 40.575 40.800 -0.022 0.000 0.906 169 D HN 0.239 nan 8.370 nan 0.000 0.530 170 N N 0.872 119.563 118.700 -0.015 0.000 2.230 170 N HA -0.005 4.735 4.740 0.000 0.000 0.202 170 N C -0.377 175.131 175.510 -0.004 0.000 1.119 170 N CA -0.020 53.027 53.050 -0.005 0.000 0.851 170 N CB 0.170 38.658 38.487 0.002 0.000 0.990 170 N HN 0.019 nan 8.380 nan 0.000 0.497 171 N N 1.325 120.016 118.700 -0.014 0.000 2.725 171 N HA -0.219 4.521 4.740 0.000 0.000 0.251 171 N C -0.506 175.000 175.510 -0.007 0.000 1.031 171 N CA 0.799 53.840 53.050 -0.015 0.000 0.720 171 N CB -0.994 37.491 38.487 -0.004 0.000 0.930 171 N HN 0.622 nan 8.380 nan 0.000 0.543 172 R N -2.980 117.510 120.500 -0.016 0.000 2.710 172 R HA 0.669 5.009 4.340 0.000 0.000 0.270 172 R C -1.376 174.911 176.300 -0.022 0.000 1.021 172 R CA -0.971 55.132 56.100 0.005 0.000 0.889 172 R CB 1.192 31.514 30.300 0.037 0.000 1.243 172 R HN -0.136 nan 8.270 nan 0.000 0.464 173 V N 2.286 122.203 119.914 0.006 0.000 2.398 173 V HA 0.467 4.587 4.120 0.000 0.000 0.286 173 V C 0.187 176.360 176.094 0.132 0.000 1.026 173 V CA -0.637 61.673 62.300 0.017 0.000 0.868 173 V CB 1.342 33.112 31.823 -0.089 0.000 0.982 173 V HN 0.630 nan 8.190 nan 0.000 0.443 174 V N 2.308 122.298 119.914 0.128 0.000 2.769 174 V HA 0.776 4.896 4.120 0.000 0.000 0.312 174 V C -0.566 175.666 176.094 0.230 0.000 1.058 174 V CA -0.902 61.507 62.300 0.182 0.000 0.952 174 V CB 1.882 33.824 31.823 0.198 0.000 1.019 174 V HN 0.869 nan 8.190 nan 0.000 0.445 175 K N 2.866 123.368 120.400 0.171 0.000 2.471 175 K HA 0.610 4.930 4.320 0.000 0.000 0.252 175 K C -1.868 174.702 176.600 -0.051 0.000 0.938 175 K CA -0.863 55.418 56.287 -0.009 0.000 0.796 175 K CB 2.051 34.501 32.500 -0.083 0.000 1.161 175 K HN 0.807 nan 8.250 nan 0.000 0.425 176 L N 4.642 125.775 121.223 -0.151 0.000 2.259 176 L HA 0.276 4.616 4.340 0.000 0.000 0.288 176 L C -0.589 176.134 176.870 -0.245 0.000 1.051 176 L CA 0.193 54.841 54.840 -0.321 0.000 0.824 176 L CB 0.789 42.463 42.059 -0.641 0.000 1.206 176 L HN 0.609 nan 8.230 nan 0.000 0.429 177 E N 3.644 123.735 120.200 -0.181 0.000 2.376 177 E HA 0.126 4.477 4.350 0.000 0.000 0.266 177 E C 0.863 177.398 176.600 -0.109 0.000 1.009 177 E CA 0.376 56.696 56.400 -0.134 0.000 0.902 177 E CB 1.056 30.705 29.700 -0.085 0.000 0.972 177 E HN 0.819 nan 8.360 nan 0.000 0.439 178 A N 3.713 126.482 122.820 -0.084 0.000 1.933 178 A HA -0.231 4.089 4.320 0.000 0.000 0.218 178 A C 2.232 179.796 177.584 -0.034 0.000 1.175 178 A CA 1.954 53.962 52.037 -0.048 0.000 0.628 178 A CB -0.763 18.223 19.000 -0.023 0.000 0.814 178 A HN 0.782 nan 8.150 nan 0.000 0.444 179 E N -0.375 119.806 120.200 -0.031 0.000 2.107 179 E HA -0.074 4.276 4.350 0.000 0.000 0.191 179 E C 2.039 178.624 176.600 -0.026 0.000 0.982 179 E CA 1.947 58.335 56.400 -0.020 0.000 0.809 179 E CB -0.727 28.965 29.700 -0.013 0.000 0.756 179 E HN 0.998 nan 8.360 nan 0.000 0.459 180 S N -1.718 113.960 115.700 -0.038 0.000 2.554 180 S HA 0.146 4.616 4.470 0.000 0.000 0.227 180 S C 1.019 175.587 174.600 -0.054 0.000 1.050 180 S CA 0.754 58.931 58.200 -0.039 0.000 0.927 180 S CB 0.265 63.443 63.200 -0.038 0.000 0.859 180 S HN 0.413 nan 8.310 nan 0.000 0.494 181 N N 1.797 120.452 118.700 -0.075 0.000 2.776 181 N HA -0.123 4.618 4.740 0.000 0.000 0.250 181 N C -1.520 173.918 175.510 -0.121 0.000 1.112 181 N CA 0.637 53.625 53.050 -0.103 0.000 0.733 181 N CB -1.896 36.545 38.487 -0.076 0.000 1.097 181 N HN 0.526 nan 8.380 nan 0.000 0.558 182 N N 0.954 119.589 118.700 -0.107 0.000 2.430 182 N HA 0.162 4.902 4.740 0.000 0.000 0.292 182 N C -0.184 175.255 175.510 -0.118 0.000 1.051 182 N CA -0.347 52.648 53.050 -0.093 0.000 0.917 182 N CB 1.277 39.730 38.487 -0.056 0.000 1.164 182 N HN 0.362 nan 8.380 nan 0.000 0.484 183 Q N 1.410 121.146 119.800 -0.106 0.000 2.286 183 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 183 Q C -0.745 175.249 176.000 -0.010 0.000 0.941 183 Q CA -0.591 55.170 55.803 -0.071 0.000 0.912 183 Q CB 0.703 29.426 28.738 -0.026 0.000 1.192 183 Q HN 0.479 nan 8.270 nan 0.000 0.410 184 V N 1.032 120.953 119.914 0.012 0.000 2.914 184 V HA 0.680 4.800 4.120 0.000 0.000 0.314 184 V C -0.584 175.555 176.094 0.075 0.000 1.084 184 V CA -0.997 61.324 62.300 0.035 0.000 0.963 184 V CB 1.868 33.704 31.823 0.022 0.000 1.025 184 V HN 0.544 nan 8.190 nan 0.000 0.432 185 V N 4.326 124.287 119.914 0.078 0.000 2.407 185 V HA 0.394 4.514 4.120 0.000 0.000 0.278 185 V C 0.295 176.460 176.094 0.118 0.000 1.037 185 V CA -0.448 61.914 62.300 0.104 0.000 0.900 185 V CB 1.091 32.965 31.823 0.085 0.000 0.983 185 V HN 0.777 nan 8.190 nan 0.000 0.459 186 L N 7.399 128.731 121.223 0.182 0.000 2.380 186 L HA 0.320 4.660 4.340 0.000 0.000 0.273 186 L C -1.527 175.451 176.870 0.179 0.000 1.138 186 L CA -1.412 53.545 54.840 0.196 0.000 0.832 186 L CB 1.059 43.322 42.059 0.341 0.000 1.124 186 L HN 0.490 nan 8.230 nan 0.000 0.454 187 P HA 0.063 nan 4.420 nan 0.000 0.225 187 P C -0.448 176.816 177.300 -0.059 0.000 1.768 187 P CA -0.099 63.003 63.100 0.004 0.000 0.943 187 P CB -0.477 31.199 31.700 -0.040 0.000 1.936 188 F N 0.546 120.503 119.950 0.012 0.000 2.518 188 F HA 0.077 4.604 4.527 0.000 0.000 0.359 188 F C 1.478 177.282 175.800 0.007 0.000 1.118 188 F CA 0.569 58.573 58.000 0.006 0.000 1.287 188 F CB 0.440 39.445 39.000 0.008 0.000 1.132 188 F HN -0.112 nan 8.300 nan 0.000 0.587 189 T N 3.965 118.610 114.554 0.152 0.000 2.723 189 T HA 0.101 4.451 4.350 0.000 0.000 0.297 189 T C -0.461 174.300 174.700 0.103 0.000 0.925 189 T CA -0.448 61.706 62.100 0.091 0.000 1.030 189 T CB 0.052 68.948 68.868 0.048 0.000 0.905 189 T HN 0.552 nan 8.240 nan 0.000 0.502 190 D N 1.192 121.640 120.400 0.081 0.000 2.723 190 D HA -0.160 4.481 4.640 0.000 0.000 0.236 190 D C -0.049 176.287 176.300 0.060 0.000 1.138 190 D CA 0.368 54.403 54.000 0.059 0.000 0.676 190 D CB -1.116 39.711 40.800 0.045 0.000 1.069 190 D HN 0.529 nan 8.370 nan 0.000 0.430 191 I N 0.184 120.796 120.570 0.071 0.000 2.529 191 I HA 0.115 4.285 4.170 0.000 0.000 0.284 191 I C 0.420 176.540 176.117 0.004 0.000 1.082 191 I CA 0.764 62.083 61.300 0.033 0.000 1.406 191 I CB 0.998 38.998 38.000 -0.000 0.000 1.405 191 I HN -0.103 nan 8.210 nan 0.000 0.548 192 T N 7.048 121.595 114.554 -0.011 0.000 2.881 192 T HA 0.575 4.926 4.350 0.000 0.000 0.291 192 T C -0.182 174.499 174.700 -0.031 0.000 0.990 192 T CA 0.193 62.284 62.100 -0.015 0.000 0.976 192 T CB 1.303 70.168 68.868 -0.005 0.000 0.970 192 T HN 0.919 nan 8.240 nan 0.000 0.438 193 A N 4.754 127.554 122.820 -0.034 0.000 2.519 193 A HA -0.075 4.245 4.320 0.000 0.000 0.297 193 A C -2.068 175.482 177.584 -0.057 0.000 1.472 193 A CA -0.328 51.684 52.037 -0.041 0.000 0.739 193 A CB -1.574 17.407 19.000 -0.032 0.000 1.096 193 A HN 0.499 nan 8.150 nan 0.000 0.414 194 P HA 0.324 nan 4.420 nan 0.000 0.268 194 P C 0.892 178.139 177.300 -0.089 0.000 1.205 194 P CA 1.169 64.203 63.100 -0.109 0.000 0.771 194 P CB 0.253 31.850 31.700 -0.170 0.000 0.858 195 W N 2.748 123.999 121.300 -0.082 0.000 4.284 195 W HA 0.493 5.154 4.660 0.000 0.000 0.187 195 W C 1.031 177.513 176.519 -0.061 0.000 2.358 195 W CA 0.271 57.578 57.345 -0.064 0.000 2.317 195 W CB -0.864 28.563 29.460 -0.055 0.000 1.610 195 W HN 0.602 nan 8.180 nan 0.000 0.596 196 G N 0.815 109.582 108.800 -0.055 0.000 2.483 196 G HA2 0.454 4.415 3.960 0.000 0.000 0.248 196 G HA3 0.454 4.415 3.960 0.000 0.000 0.248 196 G C -0.662 174.217 174.900 -0.034 0.000 1.248 196 G CA 0.239 45.314 45.100 -0.040 0.000 0.838 196 G HN 0.980 nan 8.290 nan 0.000 0.566 197 I N 0.370 120.931 120.570 -0.014 0.000 2.827 197 I HA 0.715 4.885 4.170 0.000 0.000 0.298 197 I C -0.542 175.595 176.117 0.032 0.000 1.235 197 I CA -0.854 60.449 61.300 0.005 0.000 1.021 197 I CB 2.176 40.169 38.000 -0.013 0.000 1.259 197 I HN 0.786 nan 8.210 nan 0.000 0.427 198 A N 5.281 128.145 122.820 0.072 0.000 2.606 198 A HA 0.802 5.123 4.320 0.000 0.000 0.293 198 A C -2.076 175.575 177.584 0.112 0.000 1.082 198 A CA -0.546 51.542 52.037 0.085 0.000 0.685 198 A CB 2.032 21.082 19.000 0.083 0.000 1.284 198 A HN 0.675 nan 8.150 nan 0.000 0.408 199 V N 1.818 121.763 119.914 0.052 0.000 2.760 199 V HA 0.648 4.768 4.120 0.000 0.000 0.309 199 V C -1.445 174.698 176.094 0.081 0.000 1.077 199 V CA -0.368 61.919 62.300 -0.022 0.000 0.910 199 V CB 1.920 33.534 31.823 -0.348 0.000 1.008 199 V HN 1.234 nan 8.190 nan 0.000 0.424 200 D N 3.238 123.728 120.400 0.149 0.000 2.478 200 D HA 0.306 4.946 4.640 0.000 0.000 0.263 200 D C 0.717 177.065 176.300 0.080 0.000 1.153 200 D CA -0.333 53.749 54.000 0.137 0.000 1.038 200 D CB 0.883 41.807 40.800 0.206 0.000 1.120 200 D HN 0.554 nan 8.370 nan 0.000 0.564 201 E N -0.744 119.504 120.200 0.079 0.000 2.265 201 E HA -0.120 4.231 4.350 0.000 0.000 0.196 201 E C 1.377 178.015 176.600 0.064 0.000 0.996 201 E CA 1.141 57.584 56.400 0.073 0.000 0.832 201 E CB -0.171 29.577 29.700 0.079 0.000 0.756 201 E HN 0.546 nan 8.360 nan 0.000 0.491 202 A N 0.109 122.962 122.820 0.056 0.000 2.251 202 A HA 0.306 4.627 4.320 0.000 0.000 0.209 202 A C 1.673 179.272 177.584 0.026 0.000 1.187 202 A CA 0.631 52.694 52.037 0.044 0.000 0.823 202 A CB -0.179 18.845 19.000 0.040 0.000 0.846 202 A HN 0.298 nan 8.150 nan 0.000 0.486 203 G N -0.875 107.938 108.800 0.023 0.000 2.148 203 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 203 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 203 G C 0.378 175.228 174.900 -0.084 0.000 0.981 203 G CA 0.530 45.629 45.100 -0.001 0.000 0.670 203 G HN 0.597 nan 8.290 nan 0.000 0.528 204 T N 0.712 115.200 114.554 -0.111 0.000 2.870 204 T HA 0.439 4.789 4.350 0.000 0.000 0.300 204 T C 0.531 175.006 174.700 -0.376 0.000 0.989 204 T CA 0.083 62.023 62.100 -0.266 0.000 1.139 204 T CB 2.065 70.748 68.868 -0.308 0.000 0.920 204 T HN 0.415 nan 8.240 nan 0.000 0.537 205 V N 4.813 124.492 119.914 -0.393 0.000 2.435 205 V HA 0.412 4.532 4.120 0.000 0.000 0.290 205 V C -0.872 175.076 176.094 -0.244 0.000 1.030 205 V CA -0.861 61.292 62.300 -0.246 0.000 0.881 205 V CB 0.697 32.483 31.823 -0.062 0.000 0.983 205 V HN 0.780 nan 8.190 nan 0.000 0.445 206 Y N 3.062 123.402 120.300 0.067 0.000 2.377 206 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 206 Y C -0.067 175.844 175.900 0.019 0.000 1.011 206 Y CA -0.986 57.166 58.100 0.088 0.000 1.093 206 Y CB 2.062 40.560 38.460 0.064 0.000 1.201 206 Y HN 0.340 nan 8.280 nan 0.000 0.455 207 V N 1.897 121.887 119.914 0.127 0.000 2.841 207 V HA 0.495 4.616 4.120 0.000 0.000 0.310 207 V C -0.361 175.724 176.094 -0.014 0.000 1.090 207 V CA -0.999 61.272 62.300 -0.049 0.000 0.930 207 V CB 2.403 34.013 31.823 -0.356 0.000 1.014 207 V HN 0.864 nan 8.190 nan 0.000 0.425 208 T N 0.571 115.100 114.554 -0.041 0.000 2.902 208 T HA 0.647 4.997 4.350 0.000 0.000 0.283 208 T C -0.520 174.145 174.700 -0.058 0.000 1.009 208 T CA -0.691 61.384 62.100 -0.043 0.000 1.051 208 T CB 1.581 70.415 68.868 -0.058 0.000 0.999 208 T HN 0.684 nan 8.240 nan 0.000 0.474 209 E N 1.211 121.385 120.200 -0.043 0.000 2.149 209 E HA 0.341 4.692 4.350 0.000 0.000 0.255 209 E C 1.035 177.613 176.600 -0.037 0.000 0.888 209 E CA -0.696 55.680 56.400 -0.041 0.000 0.742 209 E CB 0.507 30.194 29.700 -0.022 0.000 1.164 209 E HN 0.948 nan 8.360 nan 0.000 0.422 210 H N 1.878 120.923 119.070 -0.042 0.000 2.529 210 H HA 0.049 4.605 4.556 0.000 0.000 0.277 210 H C 1.205 176.512 175.328 -0.034 0.000 0.999 210 H CA 1.305 57.328 56.048 -0.043 0.000 1.256 210 H CB -0.233 29.502 29.762 -0.045 0.000 1.402 210 H HN 0.518 nan 8.280 nan 0.000 0.566 211 N N -0.150 118.533 118.700 -0.028 0.000 2.699 211 N HA 0.402 5.143 4.740 0.000 0.000 0.317 211 N C 0.689 176.191 175.510 -0.014 0.000 1.661 211 N CA 0.451 53.488 53.050 -0.020 0.000 0.979 211 N CB 0.041 38.517 38.487 -0.019 0.000 1.329 211 N HN 0.538 nan 8.380 nan 0.000 0.497 212 T N -1.338 113.209 114.554 -0.012 0.000 3.416 212 T HA 0.114 4.464 4.350 0.000 0.000 0.298 212 T C -0.404 174.295 174.700 -0.000 0.000 0.874 212 T CA 0.634 62.733 62.100 -0.002 0.000 0.901 212 T CB -0.466 68.405 68.868 0.004 0.000 1.215 212 T HN 0.432 nan 8.240 nan 0.000 0.677 213 N N 2.034 120.727 118.700 -0.012 0.000 2.725 213 N HA -0.125 4.615 4.740 0.000 0.000 0.249 213 N C -0.445 175.062 175.510 -0.005 0.000 1.103 213 N CA 0.989 54.029 53.050 -0.018 0.000 0.707 213 N CB -1.256 37.224 38.487 -0.012 0.000 1.043 213 N HN 0.709 nan 8.380 nan 0.000 0.553 214 Q N -0.476 119.326 119.800 0.004 0.000 2.351 214 Q HA 0.723 5.063 4.340 0.000 0.000 0.273 214 Q C -0.344 175.675 176.000 0.032 0.000 1.077 214 Q CA -0.912 54.915 55.803 0.040 0.000 0.843 214 Q CB 2.507 31.280 28.738 0.059 0.000 1.367 214 Q HN 0.005 nan 8.270 nan 0.000 0.449 215 V N 1.640 121.613 119.914 0.098 0.000 2.495 215 V HA 0.536 4.657 4.120 0.000 0.000 0.298 215 V C -0.205 176.011 176.094 0.203 0.000 1.031 215 V CA -0.732 61.649 62.300 0.135 0.000 0.871 215 V CB 1.483 33.406 31.823 0.167 0.000 0.988 215 V HN 0.626 nan 8.190 nan 0.000 0.432 216 V N 2.398 122.425 119.914 0.189 0.000 2.960 216 V HA 0.885 5.005 4.120 0.000 0.000 0.315 216 V C -0.715 175.536 176.094 0.263 0.000 1.087 216 V CA -0.915 61.513 62.300 0.214 0.000 0.982 216 V CB 1.964 33.918 31.823 0.218 0.000 1.039 216 V HN 1.008 nan 8.190 nan 0.000 0.437 217 K N 2.473 122.978 120.400 0.176 0.000 2.435 217 K HA 0.857 5.177 4.320 0.000 0.000 0.251 217 K C -1.920 174.597 176.600 -0.139 0.000 0.954 217 K CA -0.945 55.342 56.287 -0.000 0.000 0.820 217 K CB 2.566 34.933 32.500 -0.222 0.000 1.292 217 K HN 0.738 nan 8.250 nan 0.000 0.436 218 L N 3.199 124.235 121.223 -0.311 0.000 2.404 218 L HA 0.396 4.736 4.340 0.000 0.000 0.272 218 L C -1.287 175.389 176.870 -0.323 0.000 0.980 218 L CA -0.633 53.930 54.840 -0.462 0.000 0.836 218 L CB 1.440 42.906 42.059 -0.988 0.000 1.238 218 L HN 0.741 nan 8.230 nan 0.000 0.408 219 L N 4.292 125.374 121.223 -0.234 0.000 2.461 219 L HA 0.367 4.707 4.340 0.000 0.000 0.272 219 L C 0.966 177.756 176.870 -0.133 0.000 1.197 219 L CA -0.194 54.548 54.840 -0.162 0.000 0.836 219 L CB 0.548 42.544 42.059 -0.105 0.000 1.105 219 L HN 0.828 nan 8.230 nan 0.000 0.477 220 A N 2.298 125.067 122.820 -0.086 0.000 2.545 220 A HA 0.383 4.703 4.320 0.000 0.000 0.253 220 A C 1.266 178.829 177.584 -0.035 0.000 1.074 220 A CA 0.512 52.524 52.037 -0.041 0.000 0.760 220 A CB -0.474 18.522 19.000 -0.006 0.000 1.005 220 A HN 1.143 nan 8.150 nan 0.000 0.506 221 G N 1.571 110.353 108.800 -0.030 0.000 2.184 221 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 221 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 221 G C 0.667 175.539 174.900 -0.047 0.000 0.975 221 G CA 0.829 45.912 45.100 -0.028 0.000 0.642 221 G HN 1.758 nan 8.290 nan 0.000 0.536 222 S N -0.861 114.793 115.700 -0.078 0.000 2.617 222 S HA 0.608 5.078 4.470 0.000 0.000 0.269 222 S C 1.617 176.155 174.600 -0.102 0.000 1.292 222 S CA 0.893 59.039 58.200 -0.089 0.000 1.010 222 S CB 1.086 64.218 63.200 -0.113 0.000 0.944 222 S HN 0.461 nan 8.310 nan 0.000 0.536 223 T N 1.599 116.103 114.554 -0.083 0.000 3.037 223 T HA 0.187 4.537 4.350 0.000 0.000 0.251 223 T C 0.226 174.875 174.700 -0.085 0.000 1.079 223 T CA 0.480 62.537 62.100 -0.072 0.000 1.067 223 T CB -0.056 68.787 68.868 -0.043 0.000 0.948 223 T HN 0.815 nan 8.240 nan 0.000 0.496 224 T N 0.769 115.261 114.554 -0.104 0.000 2.921 224 T HA 0.608 4.958 4.350 0.000 0.000 0.297 224 T C -0.321 174.298 174.700 -0.135 0.000 1.013 224 T CA -0.977 61.067 62.100 -0.094 0.000 0.990 224 T CB 1.932 70.769 68.868 -0.052 0.000 1.023 224 T HN 0.104 nan 8.240 nan 0.000 0.447 225 S N 1.986 117.601 115.700 -0.142 0.000 2.632 225 S HA 0.806 5.276 4.470 0.000 0.000 0.271 225 S C 0.288 174.870 174.600 -0.031 0.000 1.260 225 S CA -0.604 57.512 58.200 -0.140 0.000 1.010 225 S CB 1.017 64.147 63.200 -0.117 0.000 0.965 225 S HN 1.222 nan 8.310 nan 0.000 0.534 226 T N -1.921 112.629 114.554 -0.007 0.000 2.916 226 T HA 0.654 5.004 4.350 0.000 0.000 0.292 226 T C -0.611 174.129 174.700 0.066 0.000 1.064 226 T CA -0.873 61.242 62.100 0.024 0.000 1.011 226 T CB 0.984 69.855 68.868 0.005 0.000 1.152 226 T HN 0.540 nan 8.240 nan 0.000 0.510 227 V N 2.337 122.292 119.914 0.068 0.000 2.439 227 V HA 0.375 4.495 4.120 0.000 0.000 0.282 227 V C -0.103 176.048 176.094 0.094 0.000 1.039 227 V CA -0.830 61.528 62.300 0.096 0.000 0.913 227 V CB 0.815 32.687 31.823 0.082 0.000 0.983 227 V HN 0.733 nan 8.190 nan 0.000 0.460 228 L N 7.786 129.097 121.223 0.146 0.000 2.397 228 L HA 0.341 4.681 4.340 0.000 0.000 0.271 228 L C -1.561 175.338 176.870 0.049 0.000 1.148 228 L CA -1.158 53.740 54.840 0.096 0.000 0.825 228 L CB 0.337 42.496 42.059 0.167 0.000 1.117 228 L HN 0.484 nan 8.230 nan 0.000 0.456 229 P HA 0.090 nan 4.420 nan 0.000 0.225 229 P C -0.593 176.620 177.300 -0.144 0.000 1.768 229 P CA -0.111 62.940 63.100 -0.081 0.000 0.943 229 P CB -0.395 31.249 31.700 -0.093 0.000 1.936 230 F N 1.229 121.184 119.950 0.007 0.000 2.382 230 F HA 0.333 4.860 4.527 0.000 0.000 0.331 230 F C 1.608 177.410 175.800 0.004 0.000 1.121 230 F CA 0.458 58.459 58.000 0.001 0.000 1.183 230 F CB 0.804 39.806 39.000 0.004 0.000 1.207 230 F HN -0.021 nan 8.300 nan 0.000 0.555 231 T N -1.706 112.973 114.554 0.210 0.000 2.893 231 T HA 0.565 4.916 4.350 0.000 0.000 0.291 231 T C 0.384 175.144 174.700 0.099 0.000 1.028 231 T CA -0.520 61.650 62.100 0.116 0.000 0.995 231 T CB 1.522 70.431 68.868 0.067 0.000 1.051 231 T HN 1.172 nan 8.240 nan 0.000 0.470 232 G N 1.489 110.326 108.800 0.063 0.000 2.179 232 G HA2 -0.207 3.754 3.960 0.000 0.000 0.257 232 G HA3 -0.207 3.754 3.960 0.000 0.000 0.257 232 G C 0.002 174.916 174.900 0.024 0.000 1.010 232 G CA 0.190 45.314 45.100 0.039 0.000 0.736 232 G HN 0.912 nan 8.290 nan 0.000 0.513 233 L N -0.181 121.052 121.223 0.017 0.000 2.452 233 L HA 0.467 4.808 4.340 0.000 0.000 0.267 233 L C 0.554 177.409 176.870 -0.025 0.000 1.188 233 L CA -0.528 54.295 54.840 -0.028 0.000 0.821 233 L CB 0.875 42.886 42.059 -0.079 0.000 1.102 233 L HN 0.235 nan 8.230 nan 0.000 0.470 234 N N 0.538 119.215 118.700 -0.037 0.000 2.571 234 N HA 0.139 4.879 4.740 0.000 0.000 0.286 234 N C -1.050 174.436 175.510 -0.041 0.000 1.138 234 N CA -0.333 52.698 53.050 -0.030 0.000 0.859 234 N CB 1.114 39.589 38.487 -0.020 0.000 1.414 234 N HN 0.588 nan 8.380 nan 0.000 0.529 235 T N 2.111 116.640 114.554 -0.043 0.000 3.655 235 T HA -0.089 4.261 4.350 0.000 0.000 0.396 235 T C -2.771 171.891 174.700 -0.064 0.000 0.764 235 T CA -0.010 62.061 62.100 -0.048 0.000 2.058 235 T CB -1.260 67.583 68.868 -0.041 0.000 1.737 235 T HN 0.530 nan 8.240 nan 0.000 0.746 236 P HA 0.324 nan 4.420 nan 0.000 0.276 236 P C 0.572 177.822 177.300 -0.083 0.000 1.264 236 P CA -0.270 62.766 63.100 -0.106 0.000 0.769 236 P CB 0.761 32.371 31.700 -0.149 0.000 0.840 237 L N 2.023 123.201 121.223 -0.075 0.000 2.609 237 L HA 0.427 4.768 4.340 0.000 0.000 0.230 237 L C 0.977 177.812 176.870 -0.058 0.000 1.087 237 L CA 0.252 55.053 54.840 -0.064 0.000 0.874 237 L CB 0.337 42.357 42.059 -0.065 0.000 1.114 237 L HN 0.389 nan 8.230 nan 0.000 0.488 238 A N -0.272 122.515 122.820 -0.055 0.000 2.604 238 A HA 0.677 4.997 4.320 0.000 0.000 0.295 238 A C -1.748 175.820 177.584 -0.027 0.000 1.067 238 A CA -0.373 51.642 52.037 -0.037 0.000 0.683 238 A CB 2.309 21.290 19.000 -0.032 0.000 1.281 238 A HN -0.210 nan 8.150 nan 0.000 0.407 239 V N 0.157 120.068 119.914 -0.005 0.000 2.971 239 V HA 0.916 5.036 4.120 0.000 0.000 0.309 239 V C -0.556 175.556 176.094 0.029 0.000 1.130 239 V CA 0.301 62.609 62.300 0.013 0.000 0.964 239 V CB 1.844 33.677 31.823 0.016 0.000 1.029 239 V HN 2.330 nan 8.190 nan 0.000 0.427 240 A N 4.307 127.162 122.820 0.059 0.000 2.498 240 A HA 0.927 5.247 4.320 0.000 0.000 0.298 240 A C -1.521 176.112 177.584 0.081 0.000 1.075 240 A CA -0.406 51.663 52.037 0.053 0.000 0.714 240 A CB 2.165 21.181 19.000 0.026 0.000 1.299 240 A HN 1.722 nan 8.150 nan 0.000 0.407 241 V N 2.156 122.085 119.914 0.026 0.000 2.638 241 V HA 0.613 4.733 4.120 0.000 0.000 0.306 241 V C -1.221 174.917 176.094 0.073 0.000 1.052 241 V CA -0.458 61.841 62.300 -0.002 0.000 0.885 241 V CB 1.784 33.464 31.823 -0.240 0.000 0.999 241 V HN 1.188 nan 8.190 nan 0.000 0.424 242 D N 3.897 124.385 120.400 0.148 0.000 2.506 242 D HA 0.288 4.928 4.640 0.000 0.000 0.272 242 D C 1.126 177.491 176.300 0.109 0.000 1.214 242 D CA 0.246 54.325 54.000 0.132 0.000 1.067 242 D CB 1.329 42.249 40.800 0.200 0.000 1.117 242 D HN 0.495 nan 8.370 nan 0.000 0.578 243 S N -1.283 114.496 115.700 0.132 0.000 2.481 243 S HA -0.102 4.368 4.470 0.000 0.000 0.231 243 S C 0.753 175.498 174.600 0.242 0.000 0.996 243 S CA 0.408 58.736 58.200 0.212 0.000 0.942 243 S CB -0.262 63.085 63.200 0.245 0.000 0.768 243 S HN 0.449 nan 8.310 nan 0.000 0.520 244 D N 1.409 121.907 120.400 0.164 0.000 2.349 244 D HA 0.123 4.763 4.640 0.000 0.000 0.224 244 D C 0.417 176.759 176.300 0.071 0.000 1.029 244 D CA 0.096 54.153 54.000 0.096 0.000 0.879 244 D CB 0.010 40.772 40.800 -0.062 0.000 0.906 244 D HN 0.193 nan 8.370 nan 0.000 0.528 245 R N -0.751 119.764 120.500 0.025 0.000 3.936 245 R HA -0.121 4.219 4.340 0.000 0.000 0.366 245 R C -0.186 176.063 176.300 -0.085 0.000 1.158 245 R CA 0.419 56.489 56.100 -0.050 0.000 0.969 245 R CB -3.314 26.882 30.300 -0.174 0.000 1.504 245 R HN 0.135 nan 8.270 nan 0.000 0.538 246 T N 1.321 115.838 114.554 -0.061 0.000 2.901 246 T HA 0.369 4.719 4.350 0.000 0.000 0.301 246 T C 0.634 175.202 174.700 -0.220 0.000 1.012 246 T CA -0.147 61.853 62.100 -0.166 0.000 1.135 246 T CB 1.654 70.401 68.868 -0.203 0.000 0.936 246 T HN -0.020 nan 8.240 nan 0.000 0.539 247 V N 4.732 124.468 119.914 -0.295 0.000 2.427 247 V HA 0.397 4.517 4.120 0.000 0.000 0.286 247 V C -0.873 175.107 176.094 -0.189 0.000 1.034 247 V CA -0.809 61.375 62.300 -0.193 0.000 0.893 247 V CB 0.597 32.331 31.823 -0.149 0.000 0.982 247 V HN 0.784 nan 8.190 nan 0.000 0.452 248 Y N 2.997 123.309 120.300 0.021 0.000 2.352 248 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 248 Y C -0.064 175.832 175.900 -0.008 0.000 0.992 248 Y CA -0.997 57.127 58.100 0.041 0.000 1.100 248 Y CB 2.076 40.552 38.460 0.026 0.000 1.192 248 Y HN 0.339 nan 8.280 nan 0.000 0.458 249 V N 2.626 122.586 119.914 0.076 0.000 2.588 249 V HA 0.625 4.745 4.120 0.000 0.000 0.304 249 V C -0.324 175.748 176.094 -0.037 0.000 1.042 249 V CA -1.183 61.065 62.300 -0.087 0.000 0.877 249 V CB 1.742 33.312 31.823 -0.423 0.000 0.996 249 V HN 0.892 nan 8.190 nan 0.000 0.425 250 A N 2.621 125.422 122.820 -0.032 0.000 2.376 250 A HA 0.418 4.738 4.320 0.000 0.000 0.298 250 A C -0.014 177.531 177.584 -0.064 0.000 1.271 250 A CA -0.021 52.000 52.037 -0.026 0.000 0.926 250 A CB -0.248 18.734 19.000 -0.029 0.000 1.141 250 A HN 0.812 nan 8.150 nan 0.000 0.539 251 D N 2.155 122.522 120.400 -0.056 0.000 2.518 251 D HA 0.256 4.896 4.640 0.000 0.000 0.230 251 D C 1.249 177.520 176.300 -0.048 0.000 1.138 251 D CA -0.344 53.615 54.000 -0.069 0.000 0.964 251 D CB 0.524 41.286 40.800 -0.062 0.000 1.011 251 D HN 0.456 nan 8.370 nan 0.000 0.517 252 R N 2.155 122.623 120.500 -0.053 0.000 2.096 252 R HA 0.006 4.346 4.340 0.000 0.000 0.235 252 R C 1.930 178.206 176.300 -0.039 0.000 1.127 252 R CA 1.793 57.864 56.100 -0.049 0.000 0.968 252 R CB -0.747 29.521 30.300 -0.055 0.000 0.861 252 R HN 0.405 nan 8.270 nan 0.000 0.440 253 G N -0.595 108.183 108.800 -0.036 0.000 2.598 253 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 253 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 253 G C 0.809 175.696 174.900 -0.021 0.000 1.131 253 G CA 0.399 45.483 45.100 -0.027 0.000 0.785 253 G HN 0.337 nan 8.290 nan 0.000 0.539 254 N N 0.844 119.531 118.700 -0.021 0.000 2.187 254 N HA 0.081 4.821 4.740 0.000 0.000 0.212 254 N C -0.322 175.181 175.510 -0.012 0.000 1.152 254 N CA -0.106 52.937 53.050 -0.012 0.000 0.872 254 N CB 0.638 39.121 38.487 -0.006 0.000 1.025 254 N HN 0.091 nan 8.380 nan 0.000 0.514 255 D N 1.603 121.989 120.400 -0.023 0.000 2.697 255 D HA -0.194 4.446 4.640 0.000 0.000 0.235 255 D C 0.112 176.394 176.300 -0.030 0.000 1.167 255 D CA 0.980 54.960 54.000 -0.034 0.000 0.656 255 D CB -0.581 40.199 40.800 -0.033 0.000 1.025 255 D HN 0.614 nan 8.370 nan 0.000 0.419 256 R N -2.929 117.565 120.500 -0.010 0.000 2.752 256 R HA 0.700 5.041 4.340 0.000 0.000 0.271 256 R C -1.365 174.979 176.300 0.074 0.000 1.026 256 R CA -1.044 55.083 56.100 0.046 0.000 0.901 256 R CB 1.285 31.623 30.300 0.063 0.000 1.243 256 R HN -0.120 nan 8.270 nan 0.000 0.463 257 V N 1.751 121.778 119.914 0.189 0.000 2.448 257 V HA 0.471 4.592 4.120 0.000 0.000 0.295 257 V C 0.047 176.240 176.094 0.165 0.000 1.025 257 V CA -0.700 61.719 62.300 0.198 0.000 0.859 257 V CB 1.466 33.498 31.823 0.348 0.000 0.988 257 V HN 0.625 nan 8.190 nan 0.000 0.431 258 V N 2.584 122.561 119.914 0.106 0.000 2.769 258 V HA 0.847 4.967 4.120 0.000 0.000 0.312 258 V C -0.510 175.667 176.094 0.138 0.000 1.058 258 V CA -0.824 61.545 62.300 0.114 0.000 0.952 258 V CB 1.692 33.583 31.823 0.113 0.000 1.019 258 V HN 1.004 nan 8.190 nan 0.000 0.445 259 K N 2.977 123.431 120.400 0.092 0.000 2.426 259 K HA 0.804 5.124 4.320 0.000 0.000 0.251 259 K C -1.902 174.666 176.600 -0.053 0.000 0.941 259 K CA -0.948 55.291 56.287 -0.080 0.000 0.808 259 K CB 2.436 34.686 32.500 -0.417 0.000 1.265 259 K HN 0.702 nan 8.250 nan 0.000 0.432 260 L N 2.344 123.466 121.223 -0.168 0.000 2.345 260 L HA 0.332 4.672 4.340 0.000 0.000 0.274 260 L C -1.021 175.702 176.870 -0.246 0.000 0.999 260 L CA 0.101 54.767 54.840 -0.290 0.000 0.849 260 L CB 1.715 43.395 42.059 -0.631 0.000 1.220 260 L HN 0.809 nan 8.230 nan 0.000 0.422 261 T N 2.804 117.253 114.554 -0.175 0.000 2.888 261 T HA 0.239 4.589 4.350 0.000 0.000 0.301 261 T C 0.571 175.244 174.700 -0.044 0.000 1.001 261 T CA 0.126 62.168 62.100 -0.096 0.000 1.147 261 T CB 0.310 69.157 68.868 -0.034 0.000 0.931 261 T HN 0.813 nan 8.240 nan 0.000 0.541 262 S N 3.778 119.495 115.700 0.029 0.000 2.589 262 S HA 0.295 4.765 4.470 0.000 0.000 0.265 262 S C 0.416 175.010 174.600 -0.010 0.000 1.342 262 S CA -0.995 57.219 58.200 0.024 0.000 1.005 262 S CB 0.083 63.314 63.200 0.051 0.000 0.909 262 S HN 0.553 nan 8.310 nan 0.000 0.555 263 L N 1.359 122.513 121.223 -0.115 0.000 2.506 263 L HA 0.077 4.418 4.340 0.000 0.000 0.281 263 L C 2.007 178.561 176.870 -0.527 0.000 1.228 263 L CA -0.078 54.605 54.840 -0.260 0.000 0.850 263 L CB 0.051 41.948 42.059 -0.269 0.000 1.110 263 L HN 0.862 nan 8.230 nan 0.000 0.496 264 E N 1.551 121.452 120.200 -0.497 0.000 2.171 264 E HA -0.259 4.092 4.350 0.000 0.000 0.197 264 E C 1.965 178.267 176.600 -0.496 0.000 0.997 264 E CA 1.759 57.768 56.400 -0.653 0.000 0.810 264 E CB -0.029 29.503 29.700 -0.281 0.000 0.738 264 E HN 0.692 nan 8.360 nan 0.000 0.467 265 H N -2.065 116.829 119.070 -0.294 0.000 2.518 265 H HA -0.092 4.465 4.556 0.000 0.000 0.289 265 H C 0.990 176.142 175.328 -0.292 0.000 1.051 265 H CA 1.380 57.264 56.048 -0.274 0.000 1.280 265 H CB -0.358 29.228 29.762 -0.292 0.000 1.380 265 H HN 0.326 nan 8.280 nan 0.000 0.566 266 H N 0.696 119.578 119.070 -0.314 0.000 2.547 266 H HA 0.047 4.604 4.556 0.000 0.000 0.266 266 H C 0.766 176.125 175.328 0.050 0.000 0.988 266 H CA 0.364 56.351 56.048 -0.102 0.000 1.147 266 H CB -0.039 29.650 29.762 -0.122 0.000 1.365 266 H HN 0.762 nan 8.280 nan 0.000 0.589 267 H N -0.920 118.150 119.070 0.000 0.000 2.526 267 H HA 0.013 4.569 4.556 0.000 0.000 0.274 267 H C 0.099 175.451 175.328 0.041 0.000 0.999 267 H CA -0.188 55.872 56.048 0.020 0.000 1.157 267 H CB 0.394 30.188 29.762 0.052 0.000 1.407 267 H HN 0.219 nan 8.280 nan 0.000 0.568 268 H N 0.301 119.364 119.070 -0.011 0.000 2.488 268 H HA 0.121 4.677 4.556 0.000 0.000 0.322 268 H C 0.570 175.749 175.328 -0.248 0.000 1.078 268 H CA -0.359 55.673 56.048 -0.027 0.000 1.260 268 H CB 0.580 30.331 29.762 -0.018 0.000 1.425 268 H HN 0.228 nan 8.280 nan 0.000 0.471 269 H N 3.206 122.000 119.070 -0.459 0.000 2.332 269 H HA 0.195 4.751 4.556 0.000 0.000 0.316 269 H C 0.165 174.887 175.328 -1.011 0.000 1.069 269 H CA 0.074 55.827 56.048 -0.491 0.000 1.484 269 H CB 0.761 30.382 29.762 -0.236 0.000 1.496 269 H HN 0.558 nan 8.280 nan 0.000 0.623 270 H N 0.000 118.758 119.070 -0.520 0.000 2.539 270 H HA 0.000 4.556 4.556 0.001 0.000 0.296 270 H CA 0.000 55.775 56.048 -0.455 0.000 1.023 270 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 270 H HN 0.000 nan 8.280 nan 0.000 0.496