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 1ekj_1_G DATA FIRST_RESID 110 DATA SEQUENCE TSSSDGIPKS EASERIKTGF LHFKKEKYDK NPALYGELAK GQSPPFMVFA DATA SEQUENCE CSDSRVCPSH VLDFQPGEAF VVRNVANLVP PYDQAKYAGT GAAIEYAVLH DATA SEQUENCE LKVSNIVVIG HSACGGIKGL LSFPFDGTYS TDFIEEWVKI GLPAKAKVKA DATA SEQUENCE QHGDAPFAEL CTHCEKEAVN ASLGNLLTYP FVREGLVNKT LALKGGYYDF DATA SEQUENCE VKGSFELWGL EFGLSSTFSV 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 110 T HA 0.000 nan 4.350 nan 0.000 0.228 110 T C 0.000 174.698 174.700 -0.004 0.000 1.109 110 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 110 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 111 S N 0.413 116.111 115.700 -0.004 0.000 4.693 111 S HA 0.175 4.645 4.470 -0.000 0.000 0.038 111 S C -0.848 173.751 174.600 -0.003 0.000 0.861 111 S CA 0.215 58.413 58.200 -0.003 0.000 0.891 111 S CB -0.995 62.204 63.200 -0.003 0.000 0.359 111 S HN 0.573 nan 8.310 nan 0.000 0.803 112 S N 1.717 117.416 115.700 -0.003 0.000 2.665 112 S HA 0.378 4.848 4.470 -0.000 0.000 0.235 112 S C -0.428 174.170 174.600 -0.003 0.000 1.084 112 S CA -0.055 58.143 58.200 -0.003 0.000 1.151 112 S CB 0.846 64.044 63.200 -0.003 0.000 1.151 112 S HN 0.836 nan 8.310 nan 0.000 0.461 113 S N 0.819 116.518 115.700 -0.002 0.000 2.673 113 S HA 0.428 4.898 4.470 -0.000 0.000 0.256 113 S C -0.792 173.807 174.600 -0.002 0.000 1.141 113 S CA -0.733 57.466 58.200 -0.002 0.000 1.109 113 S CB 0.565 63.763 63.200 -0.002 0.000 1.101 113 S HN 0.132 nan 8.310 nan 0.000 0.471 114 D N 2.185 122.584 120.400 -0.002 0.000 2.686 114 D HA -0.192 4.448 4.640 -0.000 0.000 0.235 114 D C 1.307 177.606 176.300 -0.002 0.000 1.160 114 D CA 2.091 56.090 54.000 -0.002 0.000 0.645 114 D CB -1.412 39.387 40.800 -0.002 0.000 1.039 114 D HN 1.662 nan 8.370 nan 0.000 0.423 115 G N -0.841 107.958 108.800 -0.002 0.000 2.205 115 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 115 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 115 G C 0.421 175.319 174.900 -0.002 0.000 0.980 115 G CA 0.410 45.509 45.100 -0.002 0.000 0.632 115 G HN 0.538 nan 8.290 nan 0.000 0.533 116 I N 3.357 123.925 120.570 -0.002 0.000 2.336 116 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 116 I C -1.662 174.453 176.117 -0.003 0.000 0.991 116 I CA -2.534 58.764 61.300 -0.003 0.000 1.227 116 I CB 1.814 39.812 38.000 -0.003 0.000 1.366 116 I HN -0.097 nan 8.210 nan 0.000 0.466 117 P HA 0.177 nan 4.420 nan 0.000 0.272 117 P C -1.523 175.775 177.300 -0.004 0.000 1.223 117 P CA -0.447 62.651 63.100 -0.004 0.000 0.784 117 P CB 0.631 32.329 31.700 -0.004 0.000 0.923 118 K N -0.168 120.229 120.400 -0.004 0.000 2.422 118 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 118 K C -0.528 176.069 176.600 -0.004 0.000 0.933 118 K CA -0.909 55.376 56.287 -0.004 0.000 0.798 118 K CB 1.613 34.111 32.500 -0.003 0.000 1.238 118 K HN 0.185 nan 8.250 nan 0.000 0.428 119 S N 1.791 117.488 115.700 -0.005 0.000 2.439 119 S HA 0.057 4.526 4.470 -0.000 0.000 0.282 119 S C 0.541 175.138 174.600 -0.005 0.000 1.170 119 S CA -0.381 57.815 58.200 -0.006 0.000 1.054 119 S CB 0.451 63.646 63.200 -0.008 0.000 0.956 119 S HN 0.730 nan 8.310 nan 0.000 0.490 120 E N 3.938 124.135 120.200 -0.005 0.000 2.033 120 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 120 E C 2.335 178.932 176.600 -0.004 0.000 1.011 120 E CA 1.573 57.970 56.400 -0.004 0.000 0.815 120 E CB -0.326 29.370 29.700 -0.006 0.000 0.755 120 E HN 0.878 nan 8.360 nan 0.000 0.451 121 A N 1.035 123.851 122.820 -0.006 0.000 1.869 121 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 121 A C 2.388 179.968 177.584 -0.007 0.000 1.203 121 A CA 2.300 54.332 52.037 -0.008 0.000 0.638 121 A CB -0.850 18.143 19.000 -0.012 0.000 0.831 121 A HN 0.182 nan 8.150 nan 0.000 0.450 122 S N -0.878 114.817 115.700 -0.008 0.000 2.382 122 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 122 S C 1.981 176.581 174.600 0.001 0.000 1.027 122 S CA 1.586 59.781 58.200 -0.008 0.000 0.991 122 S CB -0.275 62.918 63.200 -0.011 0.000 0.823 122 S HN 0.641 nan 8.310 nan 0.000 0.469 123 E N 1.402 121.604 120.200 0.003 0.000 2.072 123 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 123 E C 2.084 178.694 176.600 0.017 0.000 0.982 123 E CA 0.886 57.292 56.400 0.010 0.000 0.803 123 E CB -0.152 29.552 29.700 0.006 0.000 0.755 123 E HN 0.252 nan 8.360 nan 0.000 0.453 124 R N 0.461 120.968 120.500 0.011 0.000 2.081 124 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 124 R C 2.144 178.462 176.300 0.030 0.000 1.131 124 R CA 1.553 57.662 56.100 0.015 0.000 0.960 124 R CB -0.717 29.586 30.300 0.005 0.000 0.856 124 R HN 0.282 nan 8.270 nan 0.000 0.436 125 I N 0.505 121.090 120.570 0.025 0.000 2.179 125 I HA -0.280 3.889 4.170 -0.000 0.000 0.242 125 I C 2.486 178.650 176.117 0.078 0.000 1.088 125 I CA 1.690 63.011 61.300 0.035 0.000 1.357 125 I CB -0.395 37.606 38.000 0.002 0.000 1.051 125 I HN 0.276 nan 8.210 nan 0.000 0.409 126 K N 0.904 121.343 120.400 0.065 0.000 1.991 126 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 126 K C 2.240 178.919 176.600 0.133 0.000 1.049 126 K CA 2.530 58.876 56.287 0.098 0.000 0.932 126 K CB -0.325 32.210 32.500 0.057 0.000 0.717 126 K HN 0.427 nan 8.250 nan 0.000 0.441 127 T N -1.913 112.694 114.554 0.087 0.000 2.720 127 T HA -0.099 4.250 4.350 -0.000 0.000 0.268 127 T C 2.071 176.840 174.700 0.115 0.000 1.037 127 T CA 1.438 63.586 62.100 0.081 0.000 1.144 127 T CB -1.185 67.708 68.868 0.042 0.000 0.864 127 T HN 0.387 nan 8.240 nan 0.000 0.444 128 G N 0.370 109.239 108.800 0.116 0.000 2.446 128 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 128 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 128 G C 1.307 176.333 174.900 0.210 0.000 1.168 128 G CA 0.833 46.020 45.100 0.144 0.000 0.771 128 G HN 0.515 nan 8.290 nan 0.000 0.551 129 F N 1.169 121.169 119.950 0.083 0.000 2.186 129 F HA 0.112 4.638 4.527 -0.000 0.000 0.299 129 F C 2.426 178.310 175.800 0.141 0.000 1.090 129 F CA 0.891 58.956 58.000 0.107 0.000 1.307 129 F CB -0.217 38.804 39.000 0.035 0.000 1.019 129 F HN 0.043 nan 8.300 nan 0.000 0.489 130 L N -0.578 120.660 121.223 0.025 0.000 2.083 130 L HA -0.265 4.075 4.340 -0.000 0.000 0.209 130 L C 2.701 179.509 176.870 -0.104 0.000 1.083 130 L CA 1.674 56.465 54.840 -0.082 0.000 0.752 130 L CB -0.992 41.091 42.059 0.040 0.000 0.899 130 L HN 0.312 nan 8.230 nan 0.000 0.433 131 H N -0.455 118.569 119.070 -0.076 0.000 2.363 131 H HA -0.208 4.348 4.556 -0.000 0.000 0.301 131 H C 2.213 177.493 175.328 -0.080 0.000 1.074 131 H CA 1.757 57.771 56.048 -0.057 0.000 1.354 131 H CB 0.118 29.881 29.762 0.001 0.000 1.397 131 H HN 0.335 nan 8.280 nan 0.000 0.516 132 F N 1.908 121.716 119.950 -0.236 0.000 2.146 132 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 132 F C 2.448 178.014 175.800 -0.390 0.000 1.096 132 F CA 1.164 59.001 58.000 -0.272 0.000 1.275 132 F CB -0.219 38.669 39.000 -0.186 0.000 1.008 132 F HN -0.099 nan 8.300 nan 0.000 0.480 133 K N 1.539 121.480 120.400 -0.764 0.000 1.991 133 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 133 K C 2.268 178.547 176.600 -0.535 0.000 1.049 133 K CA 1.992 57.780 56.287 -0.831 0.000 0.932 133 K CB -0.721 31.317 32.500 -0.770 0.000 0.717 133 K HN 0.406 nan 8.250 nan 0.000 0.441 134 K N 0.458 120.615 120.400 -0.405 0.000 2.002 134 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 134 K C 1.624 178.044 176.600 -0.300 0.000 1.048 134 K CA 1.457 57.573 56.287 -0.284 0.000 0.930 134 K CB 0.052 32.426 32.500 -0.211 0.000 0.714 134 K HN 0.072 nan 8.250 nan 0.000 0.438 135 E N -0.183 119.769 120.200 -0.414 0.000 2.385 135 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 135 E C 1.491 177.920 176.600 -0.285 0.000 1.013 135 E CA 0.543 56.727 56.400 -0.359 0.000 0.866 135 E CB 0.556 29.934 29.700 -0.536 0.000 0.832 135 E HN 0.217 nan 8.360 nan 0.000 0.500 136 K N -0.450 119.716 120.400 -0.390 0.000 2.431 136 K HA 0.070 4.390 4.320 -0.000 0.000 0.213 136 K C 1.976 178.353 176.600 -0.370 0.000 1.258 136 K CA 0.026 56.134 56.287 -0.298 0.000 0.845 136 K CB -0.882 31.469 32.500 -0.248 0.000 1.498 136 K HN 0.003 nan 8.250 nan 0.000 0.451 137 Y N 3.216 122.896 120.300 -1.033 0.000 2.097 137 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 137 Y C 1.570 177.137 175.900 -0.555 0.000 1.152 137 Y CA 2.156 59.548 58.100 -1.180 0.000 1.136 137 Y CB -0.108 37.578 38.460 -1.290 0.000 0.975 137 Y HN 0.116 nan 8.280 nan 0.000 0.498 138 D N -0.309 119.950 120.400 -0.236 0.000 2.264 138 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 138 D C 1.498 177.715 176.300 -0.139 0.000 0.966 138 D CA 1.235 55.146 54.000 -0.148 0.000 0.864 138 D CB -0.143 40.592 40.800 -0.108 0.000 0.933 138 D HN 0.407 nan 8.370 nan 0.000 0.499 139 K N -0.121 120.195 120.400 -0.140 0.000 2.404 139 K HA 0.104 4.423 4.320 -0.000 0.000 0.194 139 K C 0.413 176.986 176.600 -0.045 0.000 1.023 139 K CA 0.041 56.277 56.287 -0.084 0.000 1.094 139 K CB 0.577 33.028 32.500 -0.081 0.000 0.841 139 K HN -0.092 nan 8.250 nan 0.000 0.523 140 N N 0.786 119.472 118.700 -0.024 0.000 2.687 140 N HA 0.084 4.823 4.740 -0.000 0.000 0.275 140 N C -2.319 173.212 175.510 0.035 0.000 1.789 140 N CA -1.027 52.039 53.050 0.027 0.000 0.806 140 N CB 1.229 39.769 38.487 0.088 0.000 1.256 140 N HN -0.065 nan 8.380 nan 0.000 0.500 141 P HA -0.073 nan 4.420 nan 0.000 0.222 141 P C 1.163 178.434 177.300 -0.048 0.000 1.147 141 P CA 0.681 63.736 63.100 -0.075 0.000 0.790 141 P CB 0.583 32.239 31.700 -0.074 0.000 0.780 142 A N 1.004 123.798 122.820 -0.043 0.000 1.845 142 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 142 A C 2.405 179.946 177.584 -0.071 0.000 1.195 142 A CA 1.237 53.246 52.037 -0.046 0.000 0.616 142 A CB -1.663 17.312 19.000 -0.041 0.000 0.832 142 A HN 0.135 nan 8.150 nan 0.000 0.443 143 L N -1.488 119.669 121.223 -0.111 0.000 1.989 143 L HA -0.229 4.110 4.340 -0.000 0.000 0.211 143 L C 2.560 179.254 176.870 -0.292 0.000 1.071 143 L CA 2.258 56.965 54.840 -0.222 0.000 0.749 143 L CB -0.643 41.217 42.059 -0.332 0.000 0.890 143 L HN 0.579 nan 8.230 nan 0.000 0.431 144 Y N -0.433 119.782 120.300 -0.142 0.000 2.509 144 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 144 Y C 2.446 178.275 175.900 -0.119 0.000 1.133 144 Y CA 0.848 58.845 58.100 -0.170 0.000 1.283 144 Y CB -0.586 37.582 38.460 -0.487 0.000 1.001 144 Y HN 0.242 nan 8.280 nan 0.000 0.555 145 G N -0.323 108.475 108.800 -0.004 0.000 2.403 145 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 145 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 145 G C 1.570 176.475 174.900 0.008 0.000 1.154 145 G CA 0.628 45.731 45.100 0.005 0.000 0.784 145 G HN 0.220 nan 8.290 nan 0.000 0.538 146 E N 0.418 120.606 120.200 -0.020 0.000 2.122 146 E HA 0.092 4.442 4.350 -0.000 0.000 0.190 146 E C 2.664 179.260 176.600 -0.007 0.000 0.977 146 E CA 0.124 56.513 56.400 -0.018 0.000 0.820 146 E CB -0.248 29.430 29.700 -0.037 0.000 0.770 146 E HN 0.397 nan 8.360 nan 0.000 0.462 147 L N 0.660 121.870 121.223 -0.022 0.000 2.191 147 L HA -0.090 4.249 4.340 -0.000 0.000 0.212 147 L C 2.370 179.287 176.870 0.077 0.000 1.103 147 L CA 0.849 55.696 54.840 0.011 0.000 0.769 147 L CB -0.498 41.543 42.059 -0.030 0.000 0.908 147 L HN 0.039 nan 8.230 nan 0.000 0.438 148 A N 0.255 123.134 122.820 0.099 0.000 2.070 148 A HA -0.180 4.139 4.320 -0.000 0.000 0.220 148 A C 2.217 179.848 177.584 0.079 0.000 1.159 148 A CA 1.412 53.519 52.037 0.117 0.000 0.656 148 A CB -0.211 18.864 19.000 0.125 0.000 0.800 148 A HN 0.393 nan 8.150 nan 0.000 0.453 149 K N -1.579 118.854 120.400 0.054 0.000 2.323 149 K HA 0.352 4.672 4.320 -0.000 0.000 0.197 149 K C 0.775 177.397 176.600 0.038 0.000 1.043 149 K CA 0.550 56.862 56.287 0.040 0.000 0.997 149 K CB 0.371 32.887 32.500 0.025 0.000 0.807 149 K HN 0.457 nan 8.250 nan 0.000 0.497 150 G N 1.064 109.887 108.800 0.039 0.000 2.328 150 G HA2 0.154 4.114 3.960 -0.000 0.000 0.295 150 G HA3 0.154 4.114 3.960 -0.000 0.000 0.295 150 G C -2.157 172.764 174.900 0.035 0.000 1.413 150 G CA -0.965 44.157 45.100 0.037 0.000 0.817 150 G HN 0.088 nan 8.290 nan 0.000 0.546 151 Q N -1.484 118.338 119.800 0.036 0.000 2.372 151 Q HA 0.745 5.085 4.340 -0.000 0.000 0.273 151 Q C -0.864 175.138 176.000 0.003 0.000 1.078 151 Q CA -0.883 54.941 55.803 0.034 0.000 0.806 151 Q CB 2.263 31.047 28.738 0.077 0.000 1.332 151 Q HN 0.955 nan 8.270 nan 0.000 0.435 152 S N 0.539 116.235 115.700 -0.008 0.000 2.407 152 S HA 0.363 4.833 4.470 -0.000 0.000 0.166 152 S C -2.493 172.090 174.600 -0.029 0.000 1.445 152 S CA -1.010 57.168 58.200 -0.036 0.000 1.260 152 S CB 0.148 63.322 63.200 -0.043 0.000 1.401 152 S HN 0.652 nan 8.310 nan 0.000 0.379 153 P HA 0.249 nan 4.420 nan 0.000 0.271 153 P C -2.235 175.043 177.300 -0.038 0.000 1.220 153 P CA -0.939 62.169 63.100 0.013 0.000 0.768 153 P CB 0.883 32.618 31.700 0.058 0.000 0.848 154 P HA 0.082 nan 4.420 nan 0.000 0.236 154 P C -0.189 176.863 177.300 -0.414 0.000 1.177 154 P CA 0.749 63.694 63.100 -0.258 0.000 0.773 154 P CB 0.189 31.682 31.700 -0.345 0.000 0.878 155 F N -0.259 119.642 119.950 -0.083 0.000 2.522 155 F HA 0.552 5.079 4.527 -0.000 0.000 0.324 155 F C 0.570 176.326 175.800 -0.073 0.000 1.077 155 F CA -1.271 56.672 58.000 -0.095 0.000 0.944 155 F CB 1.740 40.611 39.000 -0.214 0.000 1.175 155 F HN -0.336 nan 8.300 nan 0.000 0.468 156 M N 3.279 122.996 119.600 0.195 0.000 2.321 156 M HA 0.760 5.240 4.480 -0.000 0.000 0.315 156 M C -2.119 174.277 176.300 0.161 0.000 1.052 156 M CA -0.561 54.851 55.300 0.188 0.000 0.936 156 M CB 1.507 34.221 32.600 0.190 0.000 1.639 156 M HN 0.410 nan 8.290 nan 0.000 0.433 157 V N 5.192 125.135 119.914 0.048 0.000 2.656 157 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 157 V C -1.262 174.828 176.094 -0.006 0.000 1.051 157 V CA -0.528 61.814 62.300 0.070 0.000 0.893 157 V CB 2.098 33.920 31.823 -0.002 0.000 0.999 157 V HN 0.750 nan 8.190 nan 0.000 0.426 158 F N 2.994 122.986 119.950 0.069 0.000 2.427 158 F HA 0.820 5.347 4.527 -0.000 0.000 0.346 158 F C 0.483 176.338 175.800 0.093 0.000 1.120 158 F CA -0.140 57.904 58.000 0.073 0.000 1.033 158 F CB 1.853 40.902 39.000 0.082 0.000 1.126 158 F HN 0.623 nan 8.300 nan 0.000 0.462 159 A N 2.148 125.105 122.820 0.228 0.000 2.566 159 A HA 0.593 4.913 4.320 -0.000 0.000 0.292 159 A C -1.159 176.552 177.584 0.211 0.000 1.112 159 A CA -0.786 51.377 52.037 0.210 0.000 0.707 159 A CB 0.989 20.068 19.000 0.131 0.000 1.302 159 A HN 0.824 nan 8.150 nan 0.000 0.409 160 C N 0.277 119.726 119.300 0.249 0.000 2.652 160 C HA 0.392 4.851 4.460 -0.000 0.000 0.412 160 C C 1.919 176.997 174.990 0.146 0.000 1.294 160 C CA 0.447 59.618 59.018 0.255 0.000 2.127 160 C CB 0.169 28.154 27.740 0.409 0.000 2.691 160 C HN 0.836 nan 8.230 nan 0.000 0.615 161 S N 1.669 117.445 115.700 0.127 0.000 2.507 161 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 161 S C 0.586 175.217 174.600 0.052 0.000 0.988 161 S CA 0.417 58.651 58.200 0.058 0.000 0.944 161 S CB -0.482 62.738 63.200 0.033 0.000 0.762 161 S HN 0.930 nan 8.310 nan 0.000 0.526 162 D N 2.337 122.792 120.400 0.090 0.000 2.658 162 D HA -0.072 4.568 4.640 -0.000 0.000 0.230 162 D C 1.177 177.477 176.300 0.001 0.000 1.118 162 D CA 0.410 54.446 54.000 0.060 0.000 0.848 162 D CB 0.656 41.482 40.800 0.043 0.000 1.160 162 D HN 0.314 nan 8.370 nan 0.000 0.497 163 S N 3.875 119.573 115.700 -0.004 0.000 2.500 163 S HA -0.133 4.337 4.470 -0.000 0.000 0.239 163 S C 1.425 176.000 174.600 -0.042 0.000 0.989 163 S CA 0.578 58.765 58.200 -0.021 0.000 0.951 163 S CB 0.051 63.240 63.200 -0.019 0.000 0.759 163 S HN 0.561 nan 8.310 nan 0.000 0.523 164 R N 0.690 121.141 120.500 -0.081 0.000 2.334 164 R HA 0.220 4.560 4.340 -0.000 0.000 0.216 164 R C 1.044 177.335 176.300 -0.015 0.000 0.905 164 R CA 0.659 56.673 56.100 -0.143 0.000 1.064 164 R CB 0.439 30.472 30.300 -0.445 0.000 1.046 164 R HN 0.524 nan 8.270 nan 0.000 0.508 165 V N -1.911 118.006 119.914 0.004 0.000 3.006 165 V HA 0.206 4.326 4.120 -0.000 0.000 0.357 165 V C 0.424 176.510 176.094 -0.014 0.000 1.377 165 V CA -1.294 61.039 62.300 0.055 0.000 1.198 165 V CB -0.740 31.114 31.823 0.051 0.000 1.216 165 V HN 0.174 nan 8.190 nan 0.000 0.520 166 C N 1.747 121.033 119.300 -0.023 0.000 2.255 166 C HA 0.148 4.608 4.460 -0.000 0.000 0.401 166 C C 0.127 175.063 174.990 -0.090 0.000 1.529 166 C CA -0.139 58.836 59.018 -0.072 0.000 1.418 166 C CB -0.763 26.895 27.740 -0.137 0.000 2.522 166 C HN 0.593 nan 8.230 nan 0.000 0.616 167 P HA -0.086 nan 4.420 nan 0.000 0.225 167 P C 1.423 178.733 177.300 0.017 0.000 1.148 167 P CA 1.274 64.369 63.100 -0.009 0.000 0.779 167 P CB 0.093 31.838 31.700 0.075 0.000 0.780 168 S N -0.673 115.000 115.700 -0.045 0.000 2.355 168 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 168 S C 1.884 176.427 174.600 -0.096 0.000 1.031 168 S CA 1.041 59.211 58.200 -0.050 0.000 0.993 168 S CB -0.893 62.189 63.200 -0.197 0.000 0.859 168 S HN 0.312 nan 8.310 nan 0.000 0.453 169 H N 0.884 119.903 119.070 -0.085 0.000 2.284 169 H HA 0.095 4.651 4.556 -0.000 0.000 0.304 169 H C 2.452 177.649 175.328 -0.218 0.000 1.069 169 H CA 1.231 57.206 56.048 -0.122 0.000 1.327 169 H CB -1.016 28.686 29.762 -0.100 0.000 1.387 169 H HN 0.165 nan 8.280 nan 0.000 0.498 170 V N 1.182 121.001 119.914 -0.157 0.000 2.317 170 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 170 V C 2.286 178.098 176.094 -0.469 0.000 1.065 170 V CA 1.701 63.767 62.300 -0.391 0.000 1.049 170 V CB -0.546 30.893 31.823 -0.640 0.000 0.651 170 V HN 0.258 nan 8.190 nan 0.000 0.450 171 L N -0.546 120.355 121.223 -0.536 0.000 2.769 171 L HA 0.310 4.650 4.340 -0.000 0.000 0.240 171 L C 0.515 176.907 176.870 -0.797 0.000 1.163 171 L CA 0.026 54.388 54.840 -0.797 0.000 0.962 171 L CB -0.205 41.169 42.059 -1.141 0.000 1.258 171 L HN 0.363 nan 8.230 nan 0.000 0.513 172 D N 1.076 121.201 120.400 -0.459 0.000 2.803 172 D HA -0.263 4.377 4.640 -0.000 0.000 0.233 172 D C -0.428 175.694 176.300 -0.295 0.000 1.182 172 D CA 0.615 54.449 54.000 -0.277 0.000 0.726 172 D CB -1.019 39.654 40.800 -0.211 0.000 0.987 172 D HN 0.132 nan 8.370 nan 0.000 0.412 173 F N 1.119 121.001 119.950 -0.113 0.000 2.410 173 F HA 0.288 4.815 4.527 -0.000 0.000 0.348 173 F C 1.452 177.225 175.800 -0.044 0.000 1.106 173 F CA -0.876 57.062 58.000 -0.103 0.000 1.163 173 F CB 0.938 39.858 39.000 -0.134 0.000 1.129 173 F HN -0.026 nan 8.300 nan 0.000 0.516 174 Q N 4.616 124.533 119.800 0.194 0.000 2.396 174 Q HA 0.264 4.604 4.340 -0.000 0.000 0.221 174 Q C -2.274 173.783 176.000 0.096 0.000 1.025 174 Q CA -2.060 53.810 55.803 0.112 0.000 0.946 174 Q CB -0.011 28.766 28.738 0.067 0.000 1.224 174 Q HN 0.301 nan 8.270 nan 0.000 0.539 175 P HA 0.123 nan 4.420 nan 0.000 0.276 175 P C 0.190 177.490 177.300 0.001 0.000 1.230 175 P CA 0.406 63.536 63.100 0.050 0.000 0.776 175 P CB 0.689 32.443 31.700 0.090 0.000 0.888 176 G N 2.314 111.127 108.800 0.021 0.000 2.159 176 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.227 176 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.227 176 G C 0.714 175.634 174.900 0.033 0.000 0.986 176 G CA 0.388 45.499 45.100 0.018 0.000 0.651 176 G HN 0.573 nan 8.290 nan 0.000 0.523 177 E N -0.375 119.847 120.200 0.037 0.000 2.206 177 E HA 0.585 4.935 4.350 -0.000 0.000 0.195 177 E C 1.166 177.745 176.600 -0.035 0.000 0.935 177 E CA 0.849 57.285 56.400 0.061 0.000 0.875 177 E CB 0.303 30.094 29.700 0.151 0.000 0.841 177 E HN 0.920 nan 8.360 nan 0.000 0.477 178 A N 0.659 123.356 122.820 -0.204 0.000 2.359 178 A HA 0.449 4.769 4.320 -0.000 0.000 0.303 178 A C -1.496 176.035 177.584 -0.089 0.000 1.066 178 A CA -0.582 51.273 52.037 -0.303 0.000 0.730 178 A CB 0.523 18.929 19.000 -0.990 0.000 1.211 178 A HN 0.263 nan 8.150 nan 0.000 0.439 179 F N 3.784 123.650 119.950 -0.140 0.000 2.424 179 F HA 0.577 5.104 4.527 -0.000 0.000 0.356 179 F C -0.470 175.239 175.800 -0.153 0.000 1.110 179 F CA -0.118 57.821 58.000 -0.102 0.000 1.161 179 F CB 0.998 39.970 39.000 -0.048 0.000 1.115 179 F HN 0.347 nan 8.300 nan 0.000 0.507 180 V N 6.670 126.300 119.914 -0.473 0.000 2.628 180 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 180 V C -0.704 175.074 176.094 -0.526 0.000 1.045 180 V CA -0.930 61.126 62.300 -0.406 0.000 0.905 180 V CB 1.656 33.314 31.823 -0.274 0.000 0.997 180 V HN 0.558 nan 8.190 nan 0.000 0.436 181 V N 4.977 124.605 119.914 -0.478 0.000 2.487 181 V HA 0.588 4.707 4.120 -0.000 0.000 0.298 181 V C -0.247 175.711 176.094 -0.226 0.000 1.028 181 V CA -0.680 61.346 62.300 -0.457 0.000 0.860 181 V CB 1.943 33.291 31.823 -0.793 0.000 0.991 181 V HN 0.846 nan 8.190 nan 0.000 0.427 182 R N 3.994 124.417 120.500 -0.129 0.000 2.476 182 R HA 0.610 4.950 4.340 -0.000 0.000 0.305 182 R C -0.919 175.384 176.300 0.005 0.000 0.965 182 R CA -0.601 55.486 56.100 -0.022 0.000 0.867 182 R CB 2.058 32.328 30.300 -0.050 0.000 1.176 182 R HN 0.966 nan 8.270 nan 0.000 0.447 183 N N -0.806 117.954 118.700 0.100 0.000 3.204 183 N HA 0.212 4.952 4.740 -0.000 0.000 0.285 183 N C -1.057 174.557 175.510 0.172 0.000 1.536 183 N CA -0.874 52.219 53.050 0.071 0.000 0.832 183 N CB 0.700 39.260 38.487 0.122 0.000 1.645 183 N HN 0.064 nan 8.380 nan 0.000 0.586 184 V N 0.470 120.478 119.914 0.157 0.000 2.446 184 V HA 0.418 4.538 4.120 -0.000 0.000 0.276 184 V C 0.963 177.350 176.094 0.488 0.000 1.030 184 V CA 0.679 63.157 62.300 0.297 0.000 1.033 184 V CB -0.552 31.417 31.823 0.243 0.000 0.993 184 V HN 1.176 nan 8.190 nan 0.000 0.477 185 A N 5.513 128.543 122.820 0.350 0.000 2.925 185 A HA -0.199 4.121 4.320 -0.000 0.000 0.265 185 A C 1.045 178.791 177.584 0.270 0.000 1.419 185 A CA 0.692 52.898 52.037 0.281 0.000 0.807 185 A CB -2.143 16.992 19.000 0.224 0.000 1.043 185 A HN 1.925 nan 8.150 nan 0.000 0.600 186 N N -2.060 116.832 118.700 0.319 0.000 2.702 186 N HA -0.218 4.522 4.740 -0.000 0.000 0.255 186 N C -0.229 175.423 175.510 0.237 0.000 0.983 186 N CA 1.497 54.738 53.050 0.318 0.000 0.768 186 N CB -1.765 36.897 38.487 0.291 0.000 0.918 186 N HN 0.866 nan 8.380 nan 0.000 0.540 187 L N 0.159 121.537 121.223 0.257 0.000 2.350 187 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 187 L C 0.592 177.428 176.870 -0.056 0.000 1.099 187 L CA -0.915 53.942 54.840 0.027 0.000 0.808 187 L CB 1.632 43.584 42.059 -0.179 0.000 1.149 187 L HN -0.042 nan 8.230 nan 0.000 0.442 188 V N 4.364 124.109 119.914 -0.283 0.000 2.313 188 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 188 V C -1.972 173.952 176.094 -0.283 0.000 1.017 188 V CA -1.506 60.571 62.300 -0.372 0.000 0.823 188 V CB 1.082 32.554 31.823 -0.585 0.000 1.010 188 V HN 0.604 nan 8.190 nan 0.000 0.443 189 P HA 0.355 nan 4.420 nan 0.000 0.276 189 P C -2.713 174.467 177.300 -0.200 0.000 1.252 189 P CA -1.884 60.873 63.100 -0.571 0.000 0.802 189 P CB 0.605 31.451 31.700 -1.422 0.000 1.035 190 P HA 0.041 nan 4.420 nan 0.000 0.274 190 P C -0.313 176.973 177.300 -0.022 0.000 1.246 190 P CA -0.276 62.798 63.100 -0.044 0.000 0.795 190 P CB 0.243 31.927 31.700 -0.027 0.000 1.006 191 Y N 1.245 121.199 120.300 -0.576 0.000 2.865 191 Y HA 0.006 4.556 4.550 -0.000 0.000 0.338 191 Y C 0.148 176.001 175.900 -0.078 0.000 1.269 191 Y CA 1.169 58.887 58.100 -0.637 0.000 1.585 191 Y CB -0.208 37.775 38.460 -0.794 0.000 1.224 191 Y HN 0.276 nan 8.280 nan 0.000 0.554 192 D N 5.779 126.152 120.400 -0.045 0.000 2.333 192 D HA 0.052 4.692 4.640 -0.000 0.000 0.225 192 D C -0.153 176.143 176.300 -0.007 0.000 1.345 192 D CA -0.331 53.720 54.000 0.085 0.000 0.971 192 D CB 1.026 41.944 40.800 0.196 0.000 1.451 192 D HN 0.813 nan 8.370 nan 0.000 0.561 193 Q N 1.289 121.060 119.800 -0.048 0.000 2.226 193 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 193 Q C 1.776 177.781 176.000 0.007 0.000 0.975 193 Q CA 1.563 57.352 55.803 -0.023 0.000 0.866 193 Q CB 0.325 29.075 28.738 0.019 0.000 0.915 193 Q HN 0.491 nan 8.270 nan 0.000 0.440 194 A N 0.785 123.605 122.820 -0.001 0.000 1.935 194 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 194 A C 1.746 179.292 177.584 -0.064 0.000 1.178 194 A CA 0.924 52.950 52.037 -0.018 0.000 0.640 194 A CB 0.163 19.156 19.000 -0.012 0.000 0.825 194 A HN 0.091 nan 8.150 nan 0.000 0.447 195 K N -2.340 117.963 120.400 -0.162 0.000 2.365 195 K HA 0.197 4.516 4.320 -0.000 0.000 0.195 195 K C -0.428 175.951 176.600 -0.367 0.000 1.079 195 K CA 0.446 56.509 56.287 -0.373 0.000 0.979 195 K CB 0.380 32.426 32.500 -0.756 0.000 0.929 195 K HN 0.556 nan 8.250 nan 0.000 0.523 196 Y N -0.430 119.951 120.300 0.134 0.000 2.578 196 Y HA 0.321 4.871 4.550 -0.000 0.000 0.317 196 Y C 1.025 177.013 175.900 0.146 0.000 0.940 196 Y CA -0.763 57.450 58.100 0.188 0.000 1.174 196 Y CB 0.876 39.462 38.460 0.211 0.000 1.198 196 Y HN -0.003 nan 8.280 nan 0.000 0.597 197 A N 0.304 123.242 122.820 0.196 0.000 1.933 197 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 197 A C 2.373 180.044 177.584 0.146 0.000 1.175 197 A CA 1.952 54.070 52.037 0.135 0.000 0.628 197 A CB -0.890 18.154 19.000 0.073 0.000 0.814 197 A HN 0.688 nan 8.150 nan 0.000 0.444 198 G N -1.063 107.829 108.800 0.152 0.000 2.418 198 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 198 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 198 G C 1.577 176.576 174.900 0.165 0.000 1.158 198 G CA 1.663 46.832 45.100 0.114 0.000 0.771 198 G HN 0.430 nan 8.290 nan 0.000 0.545 199 T N 0.894 115.607 114.554 0.265 0.000 2.701 199 T HA -0.004 4.345 4.350 -0.000 0.000 0.263 199 T C 2.533 177.391 174.700 0.263 0.000 1.040 199 T CA 1.415 63.705 62.100 0.317 0.000 1.147 199 T CB -0.677 68.427 68.868 0.392 0.000 0.865 199 T HN 0.339 nan 8.240 nan 0.000 0.426 200 G N 1.104 110.076 108.800 0.287 0.000 2.442 200 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.219 200 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.219 200 G C 1.793 176.835 174.900 0.238 0.000 1.141 200 G CA 0.986 46.271 45.100 0.308 0.000 0.763 200 G HN 0.581 nan 8.290 nan 0.000 0.554 201 A N 1.009 123.931 122.820 0.169 0.000 1.930 201 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 201 A C 2.795 180.463 177.584 0.141 0.000 1.175 201 A CA 2.096 54.202 52.037 0.114 0.000 0.627 201 A CB -0.663 18.373 19.000 0.060 0.000 0.815 201 A HN 0.728 nan 8.150 nan 0.000 0.443 202 A N -0.003 122.920 122.820 0.172 0.000 1.898 202 A HA -0.028 4.291 4.320 -0.000 0.000 0.216 202 A C 2.093 179.837 177.584 0.267 0.000 1.181 202 A CA 1.454 53.648 52.037 0.261 0.000 0.620 202 A CB -0.569 18.521 19.000 0.151 0.000 0.819 202 A HN 0.483 nan 8.150 nan 0.000 0.442 203 I N -0.596 120.103 120.570 0.215 0.000 2.252 203 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 203 I C 2.535 178.763 176.117 0.186 0.000 1.102 203 I CA 1.698 63.122 61.300 0.206 0.000 1.385 203 I CB -0.315 37.735 38.000 0.082 0.000 1.064 203 I HN 0.542 nan 8.210 nan 0.000 0.414 204 E N 0.688 120.949 120.200 0.102 0.000 2.051 204 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 204 E C 2.314 178.826 176.600 -0.148 0.000 0.991 204 E CA 1.454 57.645 56.400 -0.348 0.000 0.799 204 E CB -0.221 29.310 29.700 -0.282 0.000 0.748 204 E HN 0.474 nan 8.360 nan 0.000 0.449 205 Y N 0.592 120.789 120.300 -0.173 0.000 2.145 205 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 205 Y C 2.098 177.820 175.900 -0.296 0.000 1.145 205 Y CA 1.814 59.773 58.100 -0.235 0.000 1.148 205 Y CB -0.478 37.839 38.460 -0.238 0.000 0.981 205 Y HN 0.176 nan 8.280 nan 0.000 0.507 206 A N -0.896 121.715 122.820 -0.349 0.000 1.873 206 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 206 A C 2.325 179.728 177.584 -0.301 0.000 1.186 206 A CA 2.047 53.757 52.037 -0.545 0.000 0.616 206 A CB -1.282 17.466 19.000 -0.420 0.000 0.823 206 A HN 0.300 nan 8.150 nan 0.000 0.442 207 V N -0.166 119.658 119.914 -0.151 0.000 2.270 207 V HA -0.189 3.930 4.120 -0.000 0.000 0.245 207 V C 2.455 178.458 176.094 -0.150 0.000 1.043 207 V CA 1.956 64.205 62.300 -0.085 0.000 1.014 207 V CB -0.631 31.244 31.823 0.086 0.000 0.645 207 V HN 0.534 nan 8.190 nan 0.000 0.447 208 L N -1.580 119.520 121.223 -0.206 0.000 2.354 208 L HA 0.075 4.414 4.340 -0.000 0.000 0.212 208 L C 2.372 178.977 176.870 -0.441 0.000 1.091 208 L CA 0.784 55.456 54.840 -0.279 0.000 0.828 208 L CB -0.410 41.458 42.059 -0.317 0.000 0.973 208 L HN 0.442 nan 8.230 nan 0.000 0.461 209 H N -0.869 117.934 119.070 -0.444 0.000 2.422 209 H HA 0.152 4.708 4.556 -0.000 0.000 0.303 209 H C 2.153 177.163 175.328 -0.530 0.000 1.033 209 H CA 0.586 56.312 56.048 -0.536 0.000 1.335 209 H CB 0.737 29.979 29.762 -0.867 0.000 1.458 209 H HN 0.202 nan 8.280 nan 0.000 0.556 210 L N 0.677 121.604 121.223 -0.493 0.000 2.270 210 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 210 L C 0.365 177.082 176.870 -0.256 0.000 1.104 210 L CA 0.421 55.033 54.840 -0.380 0.000 0.804 210 L CB 0.149 41.936 42.059 -0.454 0.000 0.937 210 L HN 0.112 nan 8.230 nan 0.000 0.450 211 K N -0.045 120.210 120.400 -0.242 0.000 3.200 211 K HA -0.108 4.212 4.320 -0.000 0.000 0.272 211 K C -0.150 176.360 176.600 -0.150 0.000 1.150 211 K CA 0.615 56.798 56.287 -0.174 0.000 0.801 211 K CB -2.716 29.693 32.500 -0.150 0.000 1.269 211 K HN 0.299 nan 8.250 nan 0.000 0.500 212 V N -1.950 117.870 119.914 -0.157 0.000 3.096 212 V HA 0.239 4.359 4.120 -0.000 0.000 0.306 212 V C 1.404 177.424 176.094 -0.123 0.000 1.088 212 V CA 0.402 62.620 62.300 -0.138 0.000 1.129 212 V CB 1.648 33.407 31.823 -0.106 0.000 1.014 212 V HN 0.271 nan 8.190 nan 0.000 0.486 213 S N 1.804 117.406 115.700 -0.163 0.000 2.523 213 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 213 S C 0.328 174.848 174.600 -0.133 0.000 0.996 213 S CA -0.309 57.804 58.200 -0.144 0.000 0.921 213 S CB -0.403 62.696 63.200 -0.169 0.000 0.829 213 S HN 0.902 nan 8.310 nan 0.000 0.495 214 N N 0.942 119.556 118.700 -0.143 0.000 2.264 214 N HA 0.469 5.209 4.740 -0.000 0.000 0.288 214 N C -1.665 173.890 175.510 0.076 0.000 1.094 214 N CA -0.328 52.697 53.050 -0.042 0.000 0.817 214 N CB 2.153 40.585 38.487 -0.091 0.000 1.604 214 N HN 0.055 nan 8.380 nan 0.000 0.473 215 I N 1.812 122.450 120.570 0.114 0.000 2.410 215 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 215 I C -0.664 175.558 176.117 0.175 0.000 1.009 215 I CA -0.872 60.531 61.300 0.172 0.000 1.111 215 I CB 1.941 40.034 38.000 0.155 0.000 1.262 215 I HN 0.055 nan 8.210 nan 0.000 0.443 216 V N 7.092 127.142 119.914 0.227 0.000 2.409 216 V HA 0.374 4.494 4.120 -0.000 0.000 0.291 216 V C -0.048 176.160 176.094 0.190 0.000 1.020 216 V CA -0.743 61.661 62.300 0.174 0.000 0.848 216 V CB 1.993 33.949 31.823 0.222 0.000 0.990 216 V HN 0.374 nan 8.190 nan 0.000 0.430 217 V N 6.609 126.574 119.914 0.086 0.000 2.333 217 V HA 0.477 4.597 4.120 -0.000 0.000 0.274 217 V C -0.101 176.020 176.094 0.046 0.000 1.028 217 V CA -0.259 62.101 62.300 0.100 0.000 0.851 217 V CB 1.272 33.083 31.823 -0.020 0.000 1.000 217 V HN 0.697 nan 8.190 nan 0.000 0.456 218 I N 4.582 125.242 120.570 0.151 0.000 2.330 218 I HA 0.609 4.779 4.170 -0.000 0.000 0.289 218 I C 0.950 177.203 176.117 0.227 0.000 1.001 218 I CA -0.090 61.310 61.300 0.166 0.000 1.193 218 I CB 1.516 39.673 38.000 0.262 0.000 1.345 218 I HN 0.671 nan 8.210 nan 0.000 0.461 219 G N 3.888 112.829 108.800 0.235 0.000 2.557 219 G HA2 0.699 4.659 3.960 -0.000 0.000 0.302 219 G HA3 0.699 4.659 3.960 -0.000 0.000 0.302 219 G C -1.063 173.998 174.900 0.268 0.000 1.311 219 G CA -0.215 45.053 45.100 0.281 0.000 1.030 219 G HN 0.820 nan 8.290 nan 0.000 0.509 220 H N -2.910 116.207 119.070 0.078 0.000 3.003 220 H HA 0.599 5.155 4.556 -0.000 0.000 0.327 220 H C -0.323 174.801 175.328 -0.341 0.000 1.353 220 H CA -0.379 55.486 56.048 -0.304 0.000 1.142 220 H CB 0.667 30.401 29.762 -0.047 0.000 1.864 220 H HN 0.669 nan 8.280 nan 0.000 0.529 221 S N 0.850 116.161 115.700 -0.649 0.000 2.549 221 S HA 0.426 4.896 4.470 -0.000 0.000 0.279 221 S C 0.980 175.316 174.600 -0.439 0.000 1.321 221 S CA -0.232 57.642 58.200 -0.543 0.000 1.054 221 S CB 0.302 63.029 63.200 -0.790 0.000 0.899 221 S HN 2.031 nan 8.310 nan 0.000 0.497 222 A N 0.840 123.529 122.820 -0.219 0.000 2.846 222 A HA -0.178 4.142 4.320 -0.000 0.000 0.287 222 A C 0.534 178.173 177.584 0.090 0.000 1.469 222 A CA 0.242 52.262 52.037 -0.028 0.000 0.757 222 A CB -2.553 16.493 19.000 0.076 0.000 1.033 222 A HN 1.720 nan 8.150 nan 0.000 0.516 223 C N 0.593 119.809 119.300 -0.141 0.000 2.464 223 C HA 0.542 5.002 4.460 -0.000 0.000 0.370 223 C C 2.054 177.075 174.990 0.051 0.000 1.267 223 C CA 0.473 59.406 59.018 -0.142 0.000 1.781 223 C CB -0.618 26.793 27.740 -0.548 0.000 2.431 223 C HN 1.324 nan 8.230 nan 0.000 0.556 224 G N 4.442 113.339 108.800 0.161 0.000 2.442 224 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 224 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 224 G C 1.575 176.556 174.900 0.135 0.000 1.141 224 G CA 1.037 46.222 45.100 0.141 0.000 0.763 224 G HN 1.020 nan 8.290 nan 0.000 0.554 225 G N 1.103 110.003 108.800 0.167 0.000 2.418 225 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 225 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 225 G C 1.639 176.631 174.900 0.155 0.000 1.158 225 G CA 0.863 46.085 45.100 0.204 0.000 0.771 225 G HN 0.326 nan 8.290 nan 0.000 0.545 226 I N 1.013 121.630 120.570 0.079 0.000 2.315 226 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 226 I C 2.501 178.627 176.117 0.015 0.000 1.117 226 I CA 1.189 62.510 61.300 0.034 0.000 1.404 226 I CB -0.855 37.128 38.000 -0.029 0.000 1.071 226 I HN 0.252 nan 8.210 nan 0.000 0.419 227 K N 1.201 121.611 120.400 0.017 0.000 2.063 227 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 227 K C 2.169 178.775 176.600 0.010 0.000 1.048 227 K CA 1.734 58.053 56.287 0.054 0.000 0.928 227 K CB -0.371 32.191 32.500 0.103 0.000 0.713 227 K HN 0.316 nan 8.250 nan 0.000 0.442 228 G N 1.752 110.508 108.800 -0.074 0.000 2.459 228 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 228 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 228 G C 1.410 176.130 174.900 -0.300 0.000 1.183 228 G CA 0.950 45.783 45.100 -0.445 0.000 0.776 228 G HN 0.335 nan 8.290 nan 0.000 0.552 229 L N 0.617 121.945 121.223 0.176 0.000 2.013 229 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 229 L C 2.684 179.747 176.870 0.321 0.000 1.073 229 L CA 1.617 56.688 54.840 0.386 0.000 0.753 229 L CB -0.495 41.694 42.059 0.216 0.000 0.890 229 L HN 0.246 nan 8.230 nan 0.000 0.432 230 L N -1.477 119.833 121.223 0.146 0.000 2.156 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 230 L C 2.385 179.416 176.870 0.268 0.000 1.095 230 L CA 1.160 56.099 54.840 0.165 0.000 0.770 230 L CB -0.586 41.456 42.059 -0.028 0.000 0.914 230 L HN 0.244 nan 8.230 nan 0.000 0.439 231 S N -0.773 115.018 115.700 0.151 0.000 2.377 231 S HA 0.034 4.504 4.470 -0.000 0.000 0.223 231 S C 0.721 175.300 174.600 -0.036 0.000 1.030 231 S CA 0.356 58.558 58.200 0.002 0.000 0.970 231 S CB -0.183 62.890 63.200 -0.212 0.000 0.830 231 S HN 0.108 nan 8.310 nan 0.000 0.473 232 F N 2.521 122.518 119.950 0.079 0.000 2.506 232 F HA 0.143 4.670 4.527 -0.000 0.000 0.351 232 F C -0.956 174.802 175.800 -0.071 0.000 1.136 232 F CA -1.828 56.083 58.000 -0.148 0.000 1.298 232 F CB 0.316 38.997 39.000 -0.531 0.000 1.145 232 F HN 0.045 nan 8.300 nan 0.000 0.593 233 P HA 0.009 nan 4.420 nan 0.000 0.234 233 P C 0.101 177.550 177.300 0.248 0.000 1.175 233 P CA 0.442 63.637 63.100 0.158 0.000 0.801 233 P CB 0.172 31.932 31.700 0.100 0.000 0.891 234 F N 1.738 121.828 119.950 0.233 0.000 3.004 234 F HA -0.177 4.350 4.527 -0.000 0.000 0.264 234 F C 0.395 176.261 175.800 0.109 0.000 0.979 234 F CA 1.008 59.134 58.000 0.209 0.000 0.896 234 F CB -2.472 36.645 39.000 0.195 0.000 0.813 234 F HN 0.148 nan 8.300 nan 0.000 0.804 235 D N -0.662 119.821 120.400 0.139 0.000 2.615 235 D HA 0.409 5.048 4.640 -0.000 0.000 0.236 235 D C 1.579 177.894 176.300 0.025 0.000 1.233 235 D CA 0.435 54.486 54.000 0.085 0.000 0.829 235 D CB 0.245 41.088 40.800 0.071 0.000 1.024 235 D HN 0.552 nan 8.370 nan 0.000 0.490 236 G N 0.723 109.512 108.800 -0.017 0.000 2.299 236 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 236 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 236 G C 0.511 175.326 174.900 -0.142 0.000 1.027 236 G CA 0.370 45.416 45.100 -0.090 0.000 0.619 236 G HN 0.795 nan 8.290 nan 0.000 0.513 237 T N -1.292 113.221 114.554 -0.070 0.000 2.829 237 T HA 0.704 5.053 4.350 -0.000 0.000 0.282 237 T C -0.802 173.948 174.700 0.083 0.000 0.990 237 T CA -0.792 61.288 62.100 -0.034 0.000 1.028 237 T CB 2.473 71.342 68.868 0.002 0.000 0.951 237 T HN 0.335 nan 8.240 nan 0.000 0.460 238 Y N 1.408 121.640 120.300 -0.113 0.000 2.429 238 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 238 Y C 1.081 176.892 175.900 -0.149 0.000 1.004 238 Y CA -1.808 56.185 58.100 -0.178 0.000 1.075 238 Y CB 2.429 40.796 38.460 -0.156 0.000 1.214 238 Y HN 0.920 nan 8.280 nan 0.000 0.455 239 S N -0.371 115.285 115.700 -0.073 0.000 2.701 239 S HA 0.199 4.669 4.470 -0.000 0.000 0.242 239 S C -0.028 174.515 174.600 -0.094 0.000 1.025 239 S CA 0.022 58.190 58.200 -0.053 0.000 1.016 239 S CB -0.220 62.974 63.200 -0.009 0.000 0.977 239 S HN 0.599 nan 8.310 nan 0.000 0.546 240 T N -1.280 113.153 114.554 -0.202 0.000 2.924 240 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 240 T C -0.231 174.359 174.700 -0.184 0.000 1.045 240 T CA -0.526 61.471 62.100 -0.172 0.000 1.015 240 T CB 1.579 70.301 68.868 -0.244 0.000 1.103 240 T HN -0.159 nan 8.240 nan 0.000 0.496 241 D N -0.184 120.130 120.400 -0.144 0.000 2.123 241 D HA 0.150 4.790 4.640 -0.000 0.000 0.200 241 D C 0.766 176.725 176.300 -0.570 0.000 0.976 241 D CA 1.350 55.142 54.000 -0.346 0.000 0.831 241 D CB -0.060 40.549 40.800 -0.318 0.000 0.974 241 D HN 0.613 nan 8.370 nan 0.000 0.469 242 F N -1.228 118.699 119.950 -0.039 0.000 2.658 242 F HA 0.325 4.852 4.527 -0.000 0.000 0.293 242 F C 1.844 177.651 175.800 0.012 0.000 0.986 242 F CA -0.348 57.653 58.000 0.003 0.000 1.182 242 F CB 0.076 39.088 39.000 0.021 0.000 0.965 242 F HN -0.206 nan 8.300 nan 0.000 0.659 243 I N 1.048 121.729 120.570 0.184 0.000 2.113 243 I HA -0.368 3.801 4.170 -0.000 0.000 0.242 243 I C 2.089 178.248 176.117 0.070 0.000 1.057 243 I CA 1.999 63.402 61.300 0.172 0.000 1.314 243 I CB -0.414 37.687 38.000 0.168 0.000 1.022 243 I HN 0.225 nan 8.210 nan 0.000 0.408 244 E N 0.148 120.114 120.200 -0.390 0.000 2.077 244 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 244 E C 2.016 178.521 176.600 -0.158 0.000 0.989 244 E CA 1.293 57.346 56.400 -0.578 0.000 0.800 244 E CB -0.071 28.738 29.700 -1.485 0.000 0.746 244 E HN 0.371 nan 8.360 nan 0.000 0.452 245 E N 0.724 120.805 120.200 -0.198 0.000 2.118 245 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 245 E C 1.570 178.372 176.600 0.337 0.000 0.992 245 E CA 1.299 57.802 56.400 0.172 0.000 0.804 245 E CB -0.310 29.530 29.700 0.234 0.000 0.741 245 E HN 0.473 nan 8.360 nan 0.000 0.458 246 W N 0.877 122.281 121.300 0.172 0.000 2.444 246 W HA -0.110 4.550 4.660 -0.000 0.000 0.308 246 W C 1.783 178.407 176.519 0.176 0.000 1.183 246 W CA 1.898 59.364 57.345 0.201 0.000 1.340 246 W CB -0.155 29.414 29.460 0.181 0.000 1.138 246 W HN 0.088 nan 8.180 nan 0.000 0.510 247 V N 1.305 121.327 119.914 0.181 0.000 3.241 247 V HA -0.213 3.906 4.120 -0.000 0.000 0.269 247 V C 2.080 178.168 176.094 -0.010 0.000 1.151 247 V CA 2.122 64.458 62.300 0.059 0.000 1.158 247 V CB -1.179 30.829 31.823 0.310 0.000 0.764 247 V HN 0.305 nan 8.190 nan 0.000 0.508 248 K N 0.737 121.156 120.400 0.032 0.000 2.360 248 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 248 K C 1.830 178.313 176.600 -0.195 0.000 1.046 248 K CA 1.880 58.079 56.287 -0.146 0.000 0.945 248 K CB -0.596 31.943 32.500 0.065 0.000 0.750 248 K HN 0.509 nan 8.250 nan 0.000 0.464 249 I N 2.009 122.434 120.570 -0.242 0.000 2.264 249 I HA -0.174 3.995 4.170 -0.000 0.000 0.248 249 I C 2.272 178.244 176.117 -0.240 0.000 1.111 249 I CA 1.529 62.648 61.300 -0.303 0.000 1.382 249 I CB -0.333 37.334 38.000 -0.555 0.000 1.060 249 I HN 0.447 nan 8.210 nan 0.000 0.418 250 G N -0.115 108.554 108.800 -0.218 0.000 3.026 250 G HA2 0.031 3.991 3.960 -0.000 0.000 0.208 250 G HA3 0.031 3.991 3.960 -0.000 0.000 0.208 250 G C 1.523 176.331 174.900 -0.154 0.000 1.169 250 G CA -0.221 44.786 45.100 -0.154 0.000 0.788 250 G HN 0.243 nan 8.290 nan 0.000 0.533 251 L N 0.880 121.971 121.223 -0.219 0.000 2.043 251 L HA -0.097 4.242 4.340 -0.000 0.000 0.212 251 L C 0.193 176.980 176.870 -0.138 0.000 1.075 251 L CA 1.484 56.179 54.840 -0.241 0.000 0.752 251 L CB -0.747 41.125 42.059 -0.310 0.000 0.891 251 L HN 0.171 nan 8.230 nan 0.000 0.432 252 P HA -0.113 nan 4.420 nan 0.000 0.221 252 P C 1.257 178.521 177.300 -0.060 0.000 1.150 252 P CA 1.571 64.627 63.100 -0.074 0.000 0.800 252 P CB 0.025 31.687 31.700 -0.064 0.000 0.787 253 A N 0.723 123.505 122.820 -0.063 0.000 1.897 253 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 253 A C 2.379 179.939 177.584 -0.041 0.000 1.181 253 A CA 1.574 53.583 52.037 -0.047 0.000 0.620 253 A CB -1.056 17.918 19.000 -0.043 0.000 0.821 253 A HN 0.116 nan 8.150 nan 0.000 0.443 254 K N -0.065 120.306 120.400 -0.048 0.000 2.026 254 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 254 K C 2.146 178.735 176.600 -0.018 0.000 1.048 254 K CA 1.363 57.633 56.287 -0.029 0.000 0.929 254 K CB -0.371 32.111 32.500 -0.030 0.000 0.713 254 K HN 0.325 nan 8.250 nan 0.000 0.439 255 A N 1.646 124.448 122.820 -0.030 0.000 1.908 255 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 255 A C 2.099 179.667 177.584 -0.026 0.000 1.181 255 A CA 1.823 53.847 52.037 -0.022 0.000 0.627 255 A CB -0.509 18.472 19.000 -0.031 0.000 0.818 255 A HN 0.408 nan 8.150 nan 0.000 0.445 256 K N -0.362 120.018 120.400 -0.034 0.000 1.984 256 K HA -0.085 4.234 4.320 -0.000 0.000 0.209 256 K C 1.868 178.443 176.600 -0.041 0.000 1.046 256 K CA 1.620 57.881 56.287 -0.044 0.000 0.934 256 K CB -0.353 32.119 32.500 -0.047 0.000 0.717 256 K HN 0.201 nan 8.250 nan 0.000 0.438 257 V N 2.033 121.941 119.914 -0.010 0.000 2.380 257 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 257 V C 2.193 178.328 176.094 0.067 0.000 1.063 257 V CA 1.848 64.180 62.300 0.054 0.000 1.055 257 V CB -0.369 31.477 31.823 0.038 0.000 0.657 257 V HN 0.364 nan 8.190 nan 0.000 0.455 258 K N -0.308 120.105 120.400 0.022 0.000 2.155 258 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 258 K C 2.197 178.792 176.600 -0.009 0.000 1.052 258 K CA 1.186 57.488 56.287 0.025 0.000 0.948 258 K CB -0.236 32.282 32.500 0.029 0.000 0.728 258 K HN 0.482 nan 8.250 nan 0.000 0.448 259 A N 1.053 123.850 122.820 -0.038 0.000 2.016 259 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 259 A C 1.774 179.282 177.584 -0.127 0.000 1.162 259 A CA 1.006 53.005 52.037 -0.064 0.000 0.662 259 A CB -0.083 18.882 19.000 -0.059 0.000 0.812 259 A HN 0.263 nan 8.150 nan 0.000 0.450 260 Q N -1.211 118.467 119.800 -0.204 0.000 2.402 260 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 260 Q C -0.259 175.318 176.000 -0.706 0.000 0.919 260 Q CA 0.454 55.993 55.803 -0.440 0.000 0.923 260 Q CB 0.325 28.732 28.738 -0.551 0.000 1.048 260 Q HN 0.757 nan 8.270 nan 0.000 0.515 261 H N -1.018 117.969 119.070 -0.138 0.000 2.535 261 H HA 0.177 4.732 4.556 -0.000 0.000 0.232 261 H C 0.882 176.176 175.328 -0.056 0.000 1.405 261 H CA -0.012 55.964 56.048 -0.119 0.000 1.224 261 H CB 0.616 30.273 29.762 -0.176 0.000 1.763 261 H HN 0.255 nan 8.280 nan 0.000 0.529 262 G N 1.530 110.331 108.800 0.000 0.000 2.550 262 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 262 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 262 G C 0.991 175.913 174.900 0.036 0.000 1.113 262 G CA 1.493 46.601 45.100 0.012 0.000 0.748 262 G HN 0.474 nan 8.290 nan 0.000 0.585 263 D N -0.583 119.844 120.400 0.045 0.000 2.535 263 D HA 0.499 5.139 4.640 -0.000 0.000 0.229 263 D C 0.912 177.249 176.300 0.062 0.000 1.238 263 D CA 0.013 54.042 54.000 0.048 0.000 0.824 263 D CB -0.277 40.543 40.800 0.034 0.000 1.045 263 D HN 0.321 nan 8.370 nan 0.000 0.500 264 A N 1.819 124.689 122.820 0.083 0.000 2.445 264 A HA 0.478 4.798 4.320 -0.000 0.000 0.242 264 A C -2.003 175.620 177.584 0.066 0.000 1.075 264 A CA -0.884 51.201 52.037 0.079 0.000 0.777 264 A CB -0.118 18.941 19.000 0.099 0.000 1.013 264 A HN 0.156 nan 8.150 nan 0.000 0.493 265 P HA 0.080 nan 4.420 nan 0.000 0.275 265 P C 0.627 177.977 177.300 0.084 0.000 1.227 265 P CA -0.288 62.859 63.100 0.078 0.000 0.781 265 P CB 0.478 32.213 31.700 0.057 0.000 0.906 266 F N 3.569 123.519 119.950 -0.001 0.000 2.063 266 F HA -0.371 4.156 4.527 -0.000 0.000 0.296 266 F C 2.331 178.117 175.800 -0.023 0.000 1.093 266 F CA 2.854 60.849 58.000 -0.007 0.000 1.229 266 F CB -1.018 37.977 39.000 -0.010 0.000 0.971 266 F HN 0.444 nan 8.300 nan 0.000 0.491 267 A N -0.644 122.202 122.820 0.044 0.000 1.940 267 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 267 A C 2.159 179.636 177.584 -0.179 0.000 1.176 267 A CA 1.978 53.981 52.037 -0.057 0.000 0.631 267 A CB -0.883 18.131 19.000 0.023 0.000 0.814 267 A HN 0.612 nan 8.150 nan 0.000 0.446 268 E N -0.884 119.223 120.200 -0.154 0.000 2.047 268 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 268 E C 1.837 178.283 176.600 -0.256 0.000 0.987 268 E CA 0.854 57.120 56.400 -0.224 0.000 0.799 268 E CB -0.196 29.432 29.700 -0.120 0.000 0.752 268 E HN 0.396 nan 8.360 nan 0.000 0.449 269 L N 0.725 121.835 121.223 -0.188 0.000 2.081 269 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 269 L C 2.315 179.027 176.870 -0.264 0.000 1.080 269 L CA 1.441 56.175 54.840 -0.178 0.000 0.754 269 L CB -0.809 41.117 42.059 -0.220 0.000 0.893 269 L HN 0.319 nan 8.230 nan 0.000 0.433 270 C N -1.696 117.366 119.300 -0.396 0.000 2.453 270 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 270 C C 2.702 177.548 174.990 -0.239 0.000 1.262 270 C CA 1.217 60.033 59.018 -0.336 0.000 1.718 270 C CB -1.034 26.488 27.740 -0.364 0.000 2.031 270 C HN 0.554 nan 8.230 nan 0.000 0.480 271 T N -0.138 114.248 114.554 -0.281 0.000 2.684 271 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 271 T C 1.645 176.123 174.700 -0.370 0.000 1.036 271 T CA 1.609 63.522 62.100 -0.311 0.000 1.148 271 T CB -0.493 68.133 68.868 -0.402 0.000 0.863 271 T HN 0.579 nan 8.240 nan 0.000 0.436 272 H N -0.133 118.754 119.070 -0.305 0.000 2.352 272 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 272 H C 2.750 177.943 175.328 -0.225 0.000 1.097 272 H CA 1.006 56.868 56.048 -0.309 0.000 1.311 272 H CB -0.911 28.621 29.762 -0.383 0.000 1.377 272 H HN 0.372 nan 8.280 nan 0.000 0.504 273 C N 1.279 120.541 119.300 -0.064 0.000 2.432 273 C HA -0.062 4.398 4.460 -0.000 0.000 0.280 273 C C 2.485 177.439 174.990 -0.060 0.000 1.353 273 C CA 0.635 59.616 59.018 -0.062 0.000 1.766 273 C CB -0.779 26.916 27.740 -0.075 0.000 1.924 273 C HN 0.554 nan 8.230 nan 0.000 0.509 274 E N 0.099 120.249 120.200 -0.084 0.000 2.150 274 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 274 E C 2.159 178.766 176.600 0.012 0.000 0.985 274 E CA 1.068 57.462 56.400 -0.010 0.000 0.814 274 E CB 0.037 29.787 29.700 0.083 0.000 0.752 274 E HN 0.651 nan 8.360 nan 0.000 0.466 275 K N 0.385 120.701 120.400 -0.140 0.000 2.128 275 K HA -0.069 4.250 4.320 -0.000 0.000 0.202 275 K C 2.053 178.655 176.600 0.003 0.000 1.050 275 K CA 0.729 56.951 56.287 -0.108 0.000 0.966 275 K CB 0.109 32.374 32.500 -0.390 0.000 0.759 275 K HN -0.119 nan 8.250 nan 0.000 0.454 276 E N 1.339 121.511 120.200 -0.045 0.000 2.204 276 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 276 E C 1.590 178.200 176.600 0.017 0.000 0.989 276 E CA 1.060 57.449 56.400 -0.019 0.000 0.824 276 E CB -0.063 29.617 29.700 -0.034 0.000 0.756 276 E HN 0.301 nan 8.360 nan 0.000 0.477 277 A N -0.317 122.514 122.820 0.020 0.000 1.968 277 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 277 A C 2.397 180.006 177.584 0.042 0.000 1.169 277 A CA 1.231 53.275 52.037 0.011 0.000 0.638 277 A CB -0.488 18.515 19.000 0.005 0.000 0.812 277 A HN 0.180 nan 8.150 nan 0.000 0.446 278 V N 1.118 121.102 119.914 0.117 0.000 2.343 278 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 278 V C 2.265 178.448 176.094 0.148 0.000 1.051 278 V CA 2.164 64.554 62.300 0.149 0.000 1.036 278 V CB -0.911 31.084 31.823 0.288 0.000 0.654 278 V HN 0.553 nan 8.190 nan 0.000 0.451 279 N N 0.562 119.387 118.700 0.209 0.000 2.166 279 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 279 N C 1.872 177.424 175.510 0.070 0.000 1.019 279 N CA 1.605 54.762 53.050 0.179 0.000 0.856 279 N CB -0.527 38.047 38.487 0.145 0.000 0.993 279 N HN 0.493 nan 8.380 nan 0.000 0.426 280 A N 0.390 123.226 122.820 0.027 0.000 1.933 280 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 280 A C 2.492 180.051 177.584 -0.042 0.000 1.175 280 A CA 1.633 53.658 52.037 -0.018 0.000 0.628 280 A CB -0.671 18.302 19.000 -0.045 0.000 0.814 280 A HN 0.245 nan 8.150 nan 0.000 0.444 281 S N -0.267 115.401 115.700 -0.054 0.000 2.382 281 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 281 S C 1.789 176.333 174.600 -0.093 0.000 1.027 281 S CA 1.287 59.420 58.200 -0.113 0.000 0.991 281 S CB -0.394 62.714 63.200 -0.154 0.000 0.823 281 S HN 0.523 nan 8.310 nan 0.000 0.469 282 L N 0.736 121.939 121.223 -0.034 0.000 2.093 282 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 282 L C 2.715 179.588 176.870 0.005 0.000 1.085 282 L CA 1.150 55.984 54.840 -0.010 0.000 0.755 282 L CB -1.006 41.081 42.059 0.047 0.000 0.904 282 L HN 0.406 nan 8.230 nan 0.000 0.435 283 G N -0.219 108.588 108.800 0.011 0.000 2.408 283 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 283 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 283 G C 1.369 176.271 174.900 0.002 0.000 1.150 283 G CA 0.495 45.602 45.100 0.011 0.000 0.776 283 G HN 0.304 nan 8.290 nan 0.000 0.542 284 N N 0.374 119.068 118.700 -0.010 0.000 2.331 284 N HA 0.028 4.767 4.740 -0.000 0.000 0.180 284 N C 2.177 177.768 175.510 0.134 0.000 1.019 284 N CA 0.333 53.392 53.050 0.015 0.000 0.881 284 N CB -0.225 38.246 38.487 -0.027 0.000 0.972 284 N HN 0.279 nan 8.380 nan 0.000 0.435 285 L N 0.446 121.726 121.223 0.094 0.000 2.191 285 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 285 L C 1.704 178.680 176.870 0.176 0.000 1.103 285 L CA 0.609 55.541 54.840 0.153 0.000 0.769 285 L CB -0.228 41.825 42.059 -0.009 0.000 0.908 285 L HN 0.141 nan 8.230 nan 0.000 0.438 286 L N -0.604 120.658 121.223 0.066 0.000 2.552 286 L HA -0.076 4.264 4.340 -0.000 0.000 0.227 286 L C 2.358 179.214 176.870 -0.023 0.000 1.146 286 L CA 0.969 55.812 54.840 0.006 0.000 0.858 286 L CB -0.697 41.359 42.059 -0.005 0.000 0.969 286 L HN 0.397 nan 8.230 nan 0.000 0.451 287 T N -4.228 110.308 114.554 -0.030 0.000 3.113 287 T HA -0.060 4.290 4.350 -0.000 0.000 0.256 287 T C 0.350 174.859 174.700 -0.319 0.000 1.131 287 T CA 0.099 62.092 62.100 -0.178 0.000 1.074 287 T CB -0.331 68.403 68.868 -0.223 0.000 0.944 287 T HN 0.055 nan 8.240 nan 0.000 0.516 288 Y N 1.946 122.152 120.300 -0.156 0.000 2.367 288 Y HA 0.382 4.932 4.550 -0.000 0.000 0.342 288 Y C -1.643 173.988 175.900 -0.447 0.000 0.979 288 Y CA -2.758 55.145 58.100 -0.329 0.000 1.161 288 Y CB 1.509 39.654 38.460 -0.525 0.000 1.155 288 Y HN 0.015 nan 8.280 nan 0.000 0.503 289 P HA -0.228 nan 4.420 nan 0.000 0.216 289 P C 1.179 178.441 177.300 -0.063 0.000 1.153 289 P CA 1.655 64.660 63.100 -0.158 0.000 0.858 289 P CB -0.068 31.580 31.700 -0.087 0.000 0.789 290 F N -2.435 117.595 119.950 0.134 0.000 2.546 290 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 290 F C 1.685 177.517 175.800 0.054 0.000 1.120 290 F CA 0.366 58.418 58.000 0.087 0.000 1.456 290 F CB -1.826 37.235 39.000 0.103 0.000 1.088 290 F HN -0.250 nan 8.300 nan 0.000 0.572 291 V N 0.868 120.773 119.914 -0.014 0.000 2.426 291 V HA -0.095 4.025 4.120 -0.000 0.000 0.242 291 V C 2.589 178.638 176.094 -0.074 0.000 1.036 291 V CA 1.279 63.580 62.300 0.002 0.000 1.044 291 V CB -0.470 31.333 31.823 -0.033 0.000 0.688 291 V HN 0.228 nan 8.190 nan 0.000 0.462 292 R N 0.116 120.554 120.500 -0.105 0.000 2.091 292 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 292 R C 2.319 178.545 176.300 -0.124 0.000 1.136 292 R CA 1.937 57.940 56.100 -0.161 0.000 0.959 292 R CB -0.352 29.888 30.300 -0.100 0.000 0.856 292 R HN 0.661 nan 8.270 nan 0.000 0.437 293 E N 0.164 120.345 120.200 -0.032 0.000 2.077 293 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 293 E C 2.025 178.622 176.600 -0.005 0.000 0.989 293 E CA 1.381 57.785 56.400 0.007 0.000 0.800 293 E CB -0.200 29.532 29.700 0.054 0.000 0.746 293 E HN 0.406 nan 8.360 nan 0.000 0.452 294 G N 1.207 110.003 108.800 -0.007 0.000 2.422 294 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 294 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 294 G C 1.596 176.461 174.900 -0.058 0.000 1.146 294 G CA 0.674 45.765 45.100 -0.016 0.000 0.769 294 G HN 0.208 nan 8.290 nan 0.000 0.547 295 L N 0.200 121.331 121.223 -0.154 0.000 2.056 295 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 295 L C 2.978 179.793 176.870 -0.091 0.000 1.078 295 L CA 0.472 55.151 54.840 -0.268 0.000 0.749 295 L CB -0.484 41.106 42.059 -0.781 0.000 0.901 295 L HN 0.081 nan 8.230 nan 0.000 0.433 296 V N 0.001 119.894 119.914 -0.034 0.000 2.407 296 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 296 V C 1.702 177.868 176.094 0.119 0.000 1.055 296 V CA 1.587 63.999 62.300 0.187 0.000 1.049 296 V CB -0.614 31.298 31.823 0.150 0.000 0.662 296 V HN 0.497 nan 8.190 nan 0.000 0.455 297 N N -0.061 118.671 118.700 0.054 0.000 2.398 297 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 297 N C 0.596 176.126 175.510 0.033 0.000 1.122 297 N CA 0.110 53.183 53.050 0.038 0.000 0.866 297 N CB -0.113 38.385 38.487 0.018 0.000 0.970 297 N HN 0.492 nan 8.380 nan 0.000 0.462 298 K N -0.920 119.507 120.400 0.046 0.000 3.069 298 K HA -0.161 4.159 4.320 -0.000 0.000 0.267 298 K C 0.122 176.727 176.600 0.009 0.000 1.082 298 K CA 1.173 57.485 56.287 0.040 0.000 0.782 298 K CB -2.239 30.291 32.500 0.051 0.000 1.230 298 K HN 0.426 nan 8.250 nan 0.000 0.488 299 T N -2.270 112.280 114.554 -0.007 0.000 3.092 299 T HA 0.394 4.744 4.350 -0.000 0.000 0.258 299 T C 0.089 174.767 174.700 -0.036 0.000 1.031 299 T CA -0.409 61.675 62.100 -0.025 0.000 0.925 299 T CB 0.323 69.174 68.868 -0.028 0.000 1.036 299 T HN 0.152 nan 8.240 nan 0.000 0.544 300 L N 1.081 122.286 121.223 -0.030 0.000 2.472 300 L HA 0.826 5.166 4.340 -0.000 0.000 0.260 300 L C -1.760 175.094 176.870 -0.028 0.000 0.963 300 L CA -0.929 53.889 54.840 -0.036 0.000 0.829 300 L CB 1.988 44.028 42.059 -0.033 0.000 1.348 300 L HN 0.200 nan 8.230 nan 0.000 0.408 301 A N 4.681 127.491 122.820 -0.017 0.000 2.414 301 A HA 0.847 5.167 4.320 -0.000 0.000 0.306 301 A C -1.728 175.869 177.584 0.020 0.000 1.054 301 A CA -0.545 51.498 52.037 0.009 0.000 0.724 301 A CB 1.330 20.345 19.000 0.026 0.000 1.267 301 A HN 0.648 nan 8.150 nan 0.000 0.418 302 L N 1.739 122.977 121.223 0.024 0.000 2.307 302 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 302 L C -0.103 176.781 176.870 0.025 0.000 1.023 302 L CA -0.433 54.422 54.840 0.025 0.000 0.810 302 L CB 1.761 43.825 42.059 0.009 0.000 1.231 302 L HN 0.744 nan 8.230 nan 0.000 0.423 303 K N 1.292 121.690 120.400 -0.003 0.000 2.477 303 K HA 0.739 5.059 4.320 -0.000 0.000 0.255 303 K C -0.572 175.864 176.600 -0.274 0.000 0.952 303 K CA -0.788 55.443 56.287 -0.094 0.000 0.826 303 K CB 2.687 35.188 32.500 0.002 0.000 1.331 303 K HN 0.708 nan 8.250 nan 0.000 0.437 304 G N -0.182 108.181 108.800 -0.728 0.000 2.482 304 G HA2 0.712 4.671 3.960 -0.000 0.000 0.317 304 G HA3 0.712 4.671 3.960 -0.000 0.000 0.317 304 G C -0.989 173.050 174.900 -1.435 0.000 1.241 304 G CA -0.779 43.626 45.100 -1.157 0.000 0.967 304 G HN 0.595 nan 8.290 nan 0.000 0.482 305 G N -1.247 107.015 108.800 -0.896 0.000 2.642 305 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 305 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 305 G C -2.229 172.506 174.900 -0.276 0.000 1.341 305 G CA -0.780 43.951 45.100 -0.616 0.000 0.916 305 G HN 0.775 nan 8.290 nan 0.000 0.474 306 Y N 0.812 120.809 120.300 -0.504 0.000 2.307 306 Y HA 0.508 5.058 4.550 -0.000 0.000 0.323 306 Y C -1.936 173.806 175.900 -0.263 0.000 1.100 306 Y CA -1.419 56.590 58.100 -0.152 0.000 1.140 306 Y CB 1.490 40.006 38.460 0.094 0.000 1.159 306 Y HN 0.637 nan 8.280 nan 0.000 0.436 307 Y N 6.416 126.424 120.300 -0.487 0.000 2.367 307 Y HA 0.416 4.966 4.550 -0.000 0.000 0.342 307 Y C -0.727 174.871 175.900 -0.503 0.000 0.979 307 Y CA -0.935 57.062 58.100 -0.172 0.000 1.161 307 Y CB 0.717 39.319 38.460 0.237 0.000 1.155 307 Y HN 0.638 nan 8.280 nan 0.000 0.503 308 D N 7.058 127.037 120.400 -0.703 0.000 2.443 308 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 308 D C 0.297 176.150 176.300 -0.744 0.000 1.097 308 D CA -0.383 53.176 54.000 -0.735 0.000 0.865 308 D CB 0.107 40.734 40.800 -0.289 0.000 1.034 308 D HN 0.555 nan 8.370 nan 0.000 0.511 309 F N 2.426 121.878 119.950 -0.830 0.000 2.710 309 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 309 F C 1.443 177.097 175.800 -0.243 0.000 1.137 309 F CA -0.262 57.344 58.000 -0.657 0.000 1.444 309 F CB -0.921 37.761 39.000 -0.530 0.000 1.111 309 F HN 0.119 nan 8.300 nan 0.000 0.580 310 V N 1.155 121.081 119.914 0.020 0.000 2.244 310 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 310 V C 2.307 178.417 176.094 0.027 0.000 1.042 310 V CA 2.126 64.478 62.300 0.087 0.000 1.006 310 V CB -0.601 31.213 31.823 -0.015 0.000 0.641 310 V HN 0.155 nan 8.190 nan 0.000 0.446 311 K N 0.428 120.808 120.400 -0.033 0.000 2.366 311 K HA 0.230 4.550 4.320 -0.000 0.000 0.198 311 K C 1.246 177.857 176.600 0.018 0.000 1.044 311 K CA 0.787 57.071 56.287 -0.005 0.000 0.973 311 K CB -0.480 32.013 32.500 -0.012 0.000 0.767 311 K HN 0.594 nan 8.250 nan 0.000 0.475 312 G N 1.043 109.848 108.800 0.009 0.000 2.248 312 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 312 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 312 G C -0.184 174.786 174.900 0.117 0.000 1.085 312 G CA 0.282 45.427 45.100 0.075 0.000 0.845 312 G HN 0.396 nan 8.290 nan 0.000 0.494 313 S N -1.235 114.525 115.700 0.101 0.000 2.667 313 S HA 0.883 5.352 4.470 -0.000 0.000 0.292 313 S C -0.994 173.800 174.600 0.324 0.000 1.126 313 S CA -1.088 57.224 58.200 0.187 0.000 0.881 313 S CB 2.929 66.204 63.200 0.124 0.000 1.132 313 S HN 1.317 nan 8.310 nan 0.000 0.492 314 F N 0.398 120.450 119.950 0.170 0.000 2.561 314 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 314 F C -0.829 175.098 175.800 0.212 0.000 1.126 314 F CA -0.401 57.724 58.000 0.208 0.000 0.918 314 F CB 1.902 41.009 39.000 0.178 0.000 1.199 314 F HN 0.787 nan 8.300 nan 0.000 0.444 315 E N 5.275 125.372 120.200 -0.172 0.000 2.187 315 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 315 E C -1.759 174.850 176.600 0.015 0.000 0.896 315 E CA -0.998 55.450 56.400 0.080 0.000 0.766 315 E CB 2.620 32.457 29.700 0.228 0.000 1.142 315 E HN 0.485 nan 8.360 nan 0.000 0.408 316 L N 4.736 126.110 121.223 0.252 0.000 2.385 316 L HA 0.685 5.025 4.340 -0.000 0.000 0.273 316 L C -1.828 175.270 176.870 0.380 0.000 0.990 316 L CA -0.297 54.680 54.840 0.228 0.000 0.821 316 L CB 0.688 42.924 42.059 0.295 0.000 1.279 316 L HN 0.663 nan 8.230 nan 0.000 0.412 317 W N 3.349 124.699 121.300 0.084 0.000 3.042 317 W HA 0.948 5.608 4.660 -0.000 0.000 0.342 317 W C -0.770 175.802 176.519 0.089 0.000 1.240 317 W CA -0.680 56.709 57.345 0.073 0.000 1.166 317 W CB 1.005 30.489 29.460 0.040 0.000 1.469 317 W HN 0.805 nan 8.180 nan 0.000 0.579 318 G N 0.449 109.422 108.800 0.288 0.000 2.695 318 G HA2 0.565 4.524 3.960 -0.000 0.000 0.290 318 G HA3 0.565 4.524 3.960 -0.000 0.000 0.290 318 G C -2.499 172.523 174.900 0.204 0.000 1.410 318 G CA -1.355 43.837 45.100 0.153 0.000 0.844 318 G HN 0.888 nan 8.290 nan 0.000 0.478 319 L N 1.169 122.482 121.223 0.150 0.000 2.283 319 L HA 0.434 4.774 4.340 -0.000 0.000 0.287 319 L C 0.026 177.001 176.870 0.175 0.000 1.073 319 L CA -0.636 54.304 54.840 0.166 0.000 0.822 319 L CB 0.525 42.667 42.059 0.138 0.000 1.186 319 L HN 0.368 nan 8.230 nan 0.000 0.436 320 E N 5.705 126.006 120.200 0.167 0.000 2.257 320 E HA 0.157 4.507 4.350 -0.000 0.000 0.278 320 E C -1.250 175.470 176.600 0.201 0.000 1.049 320 E CA 0.257 56.747 56.400 0.149 0.000 0.876 320 E CB 0.987 30.745 29.700 0.096 0.000 1.035 320 E HN 0.507 nan 8.360 nan 0.000 0.419 321 F N 1.207 121.177 119.950 0.035 0.000 2.607 321 F HA 0.538 5.065 4.527 -0.000 0.000 0.322 321 F C -0.250 175.561 175.800 0.019 0.000 1.176 321 F CA -0.043 57.972 58.000 0.026 0.000 0.977 321 F CB 1.857 40.873 39.000 0.027 0.000 1.242 321 F HN 0.497 nan 8.300 nan 0.000 0.465 322 G N 4.610 113.169 108.800 -0.401 0.000 2.358 322 G HA2 0.405 4.365 3.960 -0.000 0.000 0.301 322 G HA3 0.405 4.365 3.960 -0.000 0.000 0.301 322 G C -2.683 172.076 174.900 -0.235 0.000 1.539 322 G CA -1.096 43.881 45.100 -0.205 0.000 0.893 322 G HN 0.517 nan 8.290 nan 0.000 0.636 323 L N 1.242 122.375 121.223 -0.149 0.000 2.326 323 L HA 0.769 5.108 4.340 -0.000 0.000 0.278 323 L C 0.785 177.607 176.870 -0.080 0.000 1.092 323 L CA -0.404 54.362 54.840 -0.123 0.000 0.810 323 L CB 1.470 43.477 42.059 -0.087 0.000 1.153 323 L HN 0.635 nan 8.230 nan 0.000 0.439 324 S N 1.883 117.534 115.700 -0.081 0.000 2.532 324 S HA 0.447 4.916 4.470 -0.000 0.000 0.299 324 S C -0.441 174.123 174.600 -0.060 0.000 1.105 324 S CA -0.532 57.635 58.200 -0.056 0.000 1.018 324 S CB 1.285 64.456 63.200 -0.048 0.000 1.021 324 S HN 0.593 nan 8.310 nan 0.000 0.483 325 S N 3.431 119.103 115.700 -0.046 0.000 2.488 325 S HA 0.235 4.705 4.470 -0.000 0.000 0.278 325 S C 1.168 175.740 174.600 -0.047 0.000 1.259 325 S CA -0.209 57.957 58.200 -0.057 0.000 1.061 325 S CB 0.250 63.429 63.200 -0.035 0.000 0.910 325 S HN 0.836 nan 8.310 nan 0.000 0.491 326 T N 5.409 119.907 114.554 -0.093 0.000 2.814 326 T HA 0.218 4.567 4.350 -0.000 0.000 0.254 326 T C -0.057 174.691 174.700 0.080 0.000 1.037 326 T CA 0.846 62.917 62.100 -0.049 0.000 1.143 326 T CB -0.204 68.587 68.868 -0.129 0.000 0.866 326 T HN 0.769 nan 8.240 nan 0.000 0.431 327 F N -0.808 119.135 119.950 -0.010 0.000 2.719 327 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 327 F C -1.109 174.687 175.800 -0.007 0.000 1.138 327 F CA -1.829 56.166 58.000 -0.008 0.000 0.943 327 F CB 1.504 40.499 39.000 -0.008 0.000 1.304 327 F HN -0.206 nan 8.300 nan 0.000 0.445 328 S N 2.556 118.498 115.700 0.403 0.000 2.383 328 S HA 0.654 5.124 4.470 -0.000 0.000 0.196 328 S C -1.011 173.719 174.600 0.216 0.000 1.364 328 S CA -0.092 58.259 58.200 0.253 0.000 1.212 328 S CB -0.106 63.159 63.200 0.108 0.000 1.171 328 S HN 1.390 nan 8.310 nan 0.000 0.456 329 V N 0.000 120.073 119.914 0.265 0.000 2.409 329 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 329 V CA 0.000 62.359 62.300 0.099 0.000 1.235 329 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556