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 3oym_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKHS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPFANQDTLD LTREEELSLL QEIR 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.299 176.300 -0.002 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 116 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 117 R N 1.100 121.598 120.500 -0.003 0.000 2.539 117 R HA 0.482 4.820 4.340 -0.003 0.000 0.275 117 R C -1.858 174.441 176.300 -0.001 0.000 1.077 117 R CA -0.872 55.226 56.100 -0.003 0.000 1.097 117 R CB -0.015 30.282 30.300 -0.005 0.000 1.018 117 R HN 0.114 nan 8.270 nan 0.000 0.483 118 P HA -0.061 nan 4.420 nan 0.000 0.269 118 P C -0.835 176.464 177.300 -0.002 0.000 1.209 118 P CA -0.299 62.800 63.100 -0.002 0.000 0.776 118 P CB 0.516 32.214 31.700 -0.003 0.000 0.876 119 Q N 2.007 121.808 119.800 0.000 0.000 2.361 119 Q HA 0.087 4.425 4.340 -0.003 0.000 0.276 119 Q C -0.441 175.552 176.000 -0.012 0.000 1.022 119 Q CA 0.393 56.197 55.803 0.003 0.000 0.898 119 Q CB 0.382 29.127 28.738 0.011 0.000 1.246 119 Q HN 0.211 nan 8.270 nan 0.000 0.410 120 K N 3.623 124.013 120.400 -0.016 0.000 2.508 120 K HA 0.479 4.797 4.320 -0.003 0.000 0.260 120 K C -2.663 173.881 176.600 -0.092 0.000 0.949 120 K CA -2.229 54.027 56.287 -0.052 0.000 0.834 120 K CB 1.421 33.902 32.500 -0.032 0.000 1.365 120 K HN 0.450 nan 8.250 nan 0.000 0.437 121 P HA 0.049 nan 4.420 nan 0.000 0.266 121 P C -0.273 176.762 177.300 -0.443 0.000 1.193 121 P CA 0.350 63.165 63.100 -0.474 0.000 0.770 121 P CB -0.013 31.126 31.700 -0.935 0.000 0.836 122 F N -1.331 118.731 119.950 0.187 0.000 2.619 122 F HA -0.287 4.238 4.527 -0.003 0.000 0.425 122 F C 1.339 177.064 175.800 -0.125 0.000 0.575 122 F CA 0.675 58.661 58.000 -0.023 0.000 1.289 122 F CB -2.030 36.919 39.000 -0.085 0.000 1.859 122 F HN 0.253 nan 8.300 nan 0.000 0.280 123 D N 0.889 121.338 120.400 0.081 0.000 2.123 123 D HA -0.081 4.557 4.640 -0.003 0.000 0.196 123 D C 0.989 177.282 176.300 -0.012 0.000 0.992 123 D CA 1.918 55.933 54.000 0.024 0.000 0.833 123 D CB 0.045 40.863 40.800 0.030 0.000 0.954 123 D HN 0.450 nan 8.370 nan 0.000 0.455 124 K N -0.543 119.889 120.400 0.053 0.000 2.565 124 K HA 0.185 4.503 4.320 -0.003 0.000 0.251 124 K C -1.755 175.007 176.600 0.269 0.000 0.956 124 K CA -0.510 55.776 56.287 -0.001 0.000 0.809 124 K CB 1.127 33.553 32.500 -0.123 0.000 1.267 124 K HN -0.319 nan 8.250 nan 0.000 0.438 125 F N 4.083 124.008 119.950 -0.041 0.000 2.415 125 F HA 0.453 4.978 4.527 -0.003 0.000 0.348 125 F C -0.277 175.490 175.800 -0.055 0.000 1.119 125 F CA -1.081 56.965 58.000 0.078 0.000 1.069 125 F CB 0.670 39.738 39.000 0.113 0.000 1.124 125 F HN 0.330 nan 8.300 nan 0.000 0.472 126 F N 4.814 124.915 119.950 0.252 0.000 2.410 126 F HA 0.523 5.048 4.527 -0.003 0.000 0.349 126 F C 0.553 176.422 175.800 0.115 0.000 1.117 126 F CA -0.751 57.344 58.000 0.158 0.000 1.104 126 F CB 1.041 40.097 39.000 0.093 0.000 1.122 126 F HN 0.300 nan 8.300 nan 0.000 0.483 127 I N -0.164 120.491 120.570 0.142 0.000 2.846 127 I HA 0.862 5.030 4.170 -0.003 0.000 0.307 127 I C -1.531 174.519 176.117 -0.111 0.000 1.053 127 I CA -0.648 60.630 61.300 -0.036 0.000 1.050 127 I CB 2.396 40.257 38.000 -0.232 0.000 1.239 127 I HN 0.436 nan 8.210 nan 0.000 0.439 128 D N 1.928 122.280 120.400 -0.079 0.000 2.683 128 D HA 0.386 5.024 4.640 -0.003 0.000 0.246 128 D C -1.986 174.296 176.300 -0.029 0.000 1.238 128 D CA -0.310 53.727 54.000 0.062 0.000 0.759 128 D CB 1.580 42.431 40.800 0.084 0.000 1.349 128 D HN 0.539 nan 8.370 nan 0.000 0.426 129 Y N 0.853 121.291 120.300 0.230 0.000 2.310 129 Y HA 0.581 5.130 4.550 -0.003 0.000 0.326 129 Y C 0.286 176.226 175.900 0.067 0.000 1.151 129 Y CA -0.390 57.796 58.100 0.144 0.000 1.195 129 Y CB 1.275 39.797 38.460 0.103 0.000 1.210 129 Y HN 0.206 nan 8.280 nan 0.000 0.483 130 I N 2.638 123.343 120.570 0.225 0.000 2.433 130 I HA 0.715 4.883 4.170 -0.003 0.000 0.292 130 I C 0.247 176.426 176.117 0.103 0.000 1.001 130 I CA -0.119 61.228 61.300 0.079 0.000 1.119 130 I CB 1.544 39.500 38.000 -0.073 0.000 1.289 130 I HN 0.813 nan 8.210 nan 0.000 0.438 131 G N 6.681 115.483 108.800 0.003 0.000 2.369 131 G HA2 0.093 4.051 3.960 -0.003 0.000 0.295 131 G HA3 0.093 4.051 3.960 -0.003 0.000 0.295 131 G C -3.206 171.571 174.900 -0.206 0.000 1.298 131 G CA -0.940 44.001 45.100 -0.265 0.000 0.940 131 G HN 0.386 nan 8.290 nan 0.000 0.536 132 P HA 0.571 nan 4.420 nan 0.000 0.275 132 P C -0.280 176.785 177.300 -0.392 0.000 1.227 132 P CA -0.181 62.463 63.100 -0.761 0.000 0.781 132 P CB 1.072 32.488 31.700 -0.474 0.000 0.906 133 L N 3.392 124.400 121.223 -0.359 0.000 2.331 133 L HA 0.501 4.839 4.340 -0.003 0.000 0.268 133 L C -2.137 174.757 176.870 0.039 0.000 1.015 133 L CA -2.711 51.996 54.840 -0.221 0.000 0.807 133 L CB 0.959 42.683 42.059 -0.558 0.000 1.293 133 L HN 0.187 nan 8.230 nan 0.000 0.451 134 P HA 0.045 nan 4.420 nan 0.000 0.265 134 P C -2.515 175.000 177.300 0.358 0.000 1.187 134 P CA -0.672 62.553 63.100 0.208 0.000 0.766 134 P CB -0.310 31.513 31.700 0.206 0.000 0.820 135 P HA 0.026 nan 4.420 nan 0.000 0.263 135 P C -0.334 176.996 177.300 0.048 0.000 1.195 135 P CA 0.601 63.785 63.100 0.141 0.000 0.762 135 P CB 0.354 32.085 31.700 0.053 0.000 0.799 136 S N 3.377 119.017 115.700 -0.100 0.000 2.745 136 S HA 0.156 4.624 4.470 -0.003 0.000 0.283 136 S C -0.178 174.256 174.600 -0.278 0.000 1.170 136 S CA -0.341 57.617 58.200 -0.404 0.000 1.119 136 S CB -0.319 62.110 63.200 -1.284 0.000 1.035 136 S HN 0.460 nan 8.310 nan 0.000 0.483 137 Q N 2.619 122.293 119.800 -0.211 0.000 2.453 137 Q HA -0.245 4.094 4.340 -0.003 0.000 0.294 137 Q C 0.961 176.821 176.000 -0.234 0.000 1.295 137 Q CA 0.892 56.564 55.803 -0.220 0.000 0.853 137 Q CB -1.857 26.651 28.738 -0.382 0.000 1.193 137 Q HN 1.499 nan 8.270 nan 0.000 0.461 138 G N -1.843 106.832 108.800 -0.208 0.000 2.225 138 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.254 138 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.254 138 G C -0.211 174.515 174.900 -0.291 0.000 0.988 138 G CA 0.375 45.303 45.100 -0.286 0.000 0.625 138 G HN 0.377 nan 8.290 nan 0.000 0.527 139 Y N -0.423 119.855 120.300 -0.037 0.000 2.320 139 Y HA 0.693 5.242 4.550 -0.002 0.000 0.324 139 Y C 1.470 177.572 175.900 0.337 0.000 1.190 139 Y CA -0.393 57.790 58.100 0.138 0.000 1.215 139 Y CB 1.277 39.815 38.460 0.130 0.000 1.221 139 Y HN -0.001 nan 8.280 nan 0.000 0.486 140 L N 1.208 122.783 121.223 0.587 0.000 2.948 140 L HA 0.281 4.619 4.340 -0.003 0.000 0.259 140 L C -0.962 175.918 176.870 0.016 0.000 1.136 140 L CA -0.030 55.012 54.840 0.337 0.000 0.959 140 L CB 0.517 42.657 42.059 0.136 0.000 1.370 140 L HN 0.561 nan 8.230 nan 0.000 0.552 141 Y N -1.030 119.488 120.300 0.364 0.000 2.576 141 Y HA 0.594 5.142 4.550 -0.004 0.000 0.346 141 Y C -0.362 175.708 175.900 0.283 0.000 1.018 141 Y CA -1.118 57.114 58.100 0.220 0.000 1.050 141 Y CB 2.210 40.783 38.460 0.188 0.000 1.280 141 Y HN -0.472 nan 8.280 nan 0.000 0.474 142 V N 3.104 123.209 119.914 0.318 0.000 2.444 142 V HA 0.296 4.414 4.120 -0.003 0.000 0.294 142 V C -0.878 175.355 176.094 0.232 0.000 1.022 142 V CA -0.758 61.681 62.300 0.232 0.000 0.850 142 V CB 1.631 33.454 31.823 -0.000 0.000 0.992 142 V HN 0.528 nan 8.190 nan 0.000 0.426 143 L N 7.161 128.486 121.223 0.170 0.000 2.313 143 L HA 0.520 4.858 4.340 -0.003 0.000 0.282 143 L C -0.288 176.586 176.870 0.008 0.000 1.092 143 L CA 0.511 55.255 54.840 -0.159 0.000 0.831 143 L CB 1.171 43.117 42.059 -0.187 0.000 1.159 143 L HN 0.460 nan 8.230 nan 0.000 0.442 144 V N 6.201 126.086 119.914 -0.050 0.000 2.394 144 V HA 0.471 4.589 4.120 -0.003 0.000 0.282 144 V C -0.232 175.920 176.094 0.098 0.000 1.031 144 V CA -0.625 61.691 62.300 0.026 0.000 0.881 144 V CB 1.516 33.319 31.823 -0.032 0.000 0.982 144 V HN 0.532 nan 8.190 nan 0.000 0.451 145 V N 5.699 125.718 119.914 0.175 0.000 2.444 145 V HA 0.520 4.638 4.120 -0.003 0.000 0.294 145 V C -0.335 175.890 176.094 0.218 0.000 1.022 145 V CA -0.546 61.879 62.300 0.207 0.000 0.850 145 V CB 1.968 33.933 31.823 0.237 0.000 0.992 145 V HN 0.608 nan 8.190 nan 0.000 0.426 146 V N 3.350 123.389 119.914 0.208 0.000 2.487 146 V HA 0.354 4.472 4.120 -0.003 0.000 0.298 146 V C -0.338 175.900 176.094 0.241 0.000 1.028 146 V CA -0.695 61.705 62.300 0.167 0.000 0.860 146 V CB 2.012 33.897 31.823 0.102 0.000 0.991 146 V HN 0.980 nan 8.190 nan 0.000 0.427 147 D N 3.687 124.203 120.400 0.194 0.000 2.383 147 D HA 0.315 4.953 4.640 -0.003 0.000 0.252 147 D C 1.376 177.852 176.300 0.295 0.000 1.166 147 D CA 0.729 54.929 54.000 0.333 0.000 0.879 147 D CB 1.810 42.806 40.800 0.327 0.000 1.164 147 D HN 0.581 nan 8.370 nan 0.000 0.462 148 G N 3.802 112.853 108.800 0.420 0.000 2.440 148 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.218 148 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.218 148 G C 1.269 176.264 174.900 0.158 0.000 1.154 148 G CA 0.550 45.880 45.100 0.382 0.000 0.767 148 G HN 0.554 nan 8.290 nan 0.000 0.552 149 M N 1.535 121.206 119.600 0.117 0.000 2.160 149 M HA -0.037 4.441 4.480 -0.003 0.000 0.264 149 M C 2.632 178.928 176.300 -0.005 0.000 1.073 149 M CA 2.245 57.565 55.300 0.033 0.000 1.142 149 M CB -0.821 31.778 32.600 -0.002 0.000 1.358 149 M HN 0.359 nan 8.290 nan 0.000 0.422 150 T N -3.232 111.312 114.554 -0.016 0.000 3.054 150 T HA 0.263 4.611 4.350 -0.003 0.000 0.259 150 T C 1.496 176.183 174.700 -0.022 0.000 1.092 150 T CA 0.995 63.071 62.100 -0.040 0.000 1.121 150 T CB -0.218 68.596 68.868 -0.090 0.000 0.912 150 T HN 0.626 nan 8.240 nan 0.000 0.489 151 G N 0.990 109.783 108.800 -0.011 0.000 2.184 151 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.264 151 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.264 151 G C -0.061 174.788 174.900 -0.085 0.000 0.975 151 G CA 0.034 45.103 45.100 -0.052 0.000 0.642 151 G HN 0.655 nan 8.290 nan 0.000 0.536 152 F N 2.490 122.285 119.950 -0.258 0.000 2.578 152 F HA 0.481 5.006 4.527 -0.003 0.000 0.376 152 F C 0.827 176.306 175.800 -0.535 0.000 1.085 152 F CA 1.086 58.811 58.000 -0.458 0.000 1.260 152 F CB 0.829 39.436 39.000 -0.656 0.000 1.095 152 F HN 0.021 nan 8.300 nan 0.000 0.573 153 T N 6.066 120.189 114.554 -0.718 0.000 2.823 153 T HA 0.272 4.620 4.350 -0.003 0.000 0.279 153 T C -1.027 173.383 174.700 -0.484 0.000 0.998 153 T CA -0.407 61.444 62.100 -0.416 0.000 0.994 153 T CB 0.793 69.486 68.868 -0.291 0.000 0.960 153 T HN 0.440 nan 8.240 nan 0.000 0.448 154 W N 3.492 124.744 121.300 -0.080 0.000 2.587 154 W HA 0.576 5.233 4.660 -0.004 0.000 0.324 154 W C -1.065 175.296 176.519 -0.263 0.000 1.040 154 W CA -0.878 56.381 57.345 -0.145 0.000 1.222 154 W CB 1.332 30.786 29.460 -0.010 0.000 1.381 154 W HN 0.324 nan 8.180 nan 0.000 0.483 155 L N 3.755 124.830 121.223 -0.245 0.000 2.341 155 L HA 0.475 4.814 4.340 -0.003 0.000 0.278 155 L C -1.296 175.290 176.870 -0.474 0.000 1.005 155 L CA -1.030 53.668 54.840 -0.236 0.000 0.818 155 L CB 1.313 43.291 42.059 -0.136 0.000 1.259 155 L HN 0.251 nan 8.230 nan 0.000 0.418 156 Y N 3.182 123.541 120.300 0.098 0.000 2.338 156 Y HA 0.408 4.956 4.550 -0.004 0.000 0.333 156 Y C -2.257 173.732 175.900 0.149 0.000 0.968 156 Y CA -2.595 55.564 58.100 0.099 0.000 1.123 156 Y CB 1.815 40.335 38.460 0.100 0.000 1.165 156 Y HN 0.359 nan 8.280 nan 0.000 0.452 157 P HA 0.206 nan 4.420 nan 0.000 0.279 157 P C -0.388 177.146 177.300 0.390 0.000 1.239 157 P CA -0.121 63.154 63.100 0.292 0.000 0.789 157 P CB 1.615 33.277 31.700 -0.063 0.000 0.933 158 T N -1.205 113.731 114.554 0.637 0.000 2.883 158 T HA 0.421 4.769 4.350 -0.003 0.000 0.296 158 T C 0.667 175.753 174.700 0.644 0.000 1.117 158 T CA -0.813 61.667 62.100 0.634 0.000 1.006 158 T CB 1.854 70.998 68.868 0.461 0.000 1.191 158 T HN 0.182 nan 8.240 nan 0.000 0.508 159 K N 0.060 120.681 120.400 0.368 0.000 2.356 159 K HA 0.568 4.886 4.320 -0.003 0.000 0.195 159 K C 0.622 177.339 176.600 0.196 0.000 1.037 159 K CA 0.314 56.727 56.287 0.210 0.000 1.014 159 K CB 0.488 32.991 32.500 0.004 0.000 0.815 159 K HN 0.780 nan 8.250 nan 0.000 0.507 160 A N 1.337 124.176 122.820 0.033 0.000 2.604 160 A HA 0.387 4.705 4.320 -0.003 0.000 0.295 160 A C -2.780 174.347 177.584 -0.762 0.000 1.067 160 A CA -1.234 50.611 52.037 -0.320 0.000 0.683 160 A CB 1.162 20.034 19.000 -0.213 0.000 1.281 160 A HN -0.160 nan 8.150 nan 0.000 0.407 161 P HA 0.188 nan 4.420 nan 0.000 0.212 161 P C -0.169 176.572 177.300 -0.931 0.000 1.816 161 P CA 0.215 62.319 63.100 -1.660 0.000 0.944 161 P CB -0.296 30.473 31.700 -1.552 0.000 1.896 162 S N -1.399 113.954 115.700 -0.579 0.000 2.664 162 S HA 0.380 4.848 4.470 -0.003 0.000 0.304 162 S C 1.320 175.775 174.600 -0.242 0.000 1.099 162 S CA -0.362 57.632 58.200 -0.344 0.000 1.003 162 S CB 0.711 63.773 63.200 -0.230 0.000 1.092 162 S HN -0.005 nan 8.310 nan 0.000 0.525 163 T N 2.198 116.636 114.554 -0.195 0.000 2.665 163 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 163 T C 2.220 176.876 174.700 -0.073 0.000 1.035 163 T CA 2.280 64.302 62.100 -0.129 0.000 1.151 163 T CB -0.849 68.000 68.868 -0.033 0.000 0.862 163 T HN 0.896 nan 8.240 nan 0.000 0.438 164 S N 1.964 117.632 115.700 -0.054 0.000 2.368 164 S HA 0.001 4.469 4.470 -0.003 0.000 0.225 164 S C 2.442 177.028 174.600 -0.024 0.000 1.030 164 S CA 1.008 59.192 58.200 -0.027 0.000 0.999 164 S CB -0.688 62.505 63.200 -0.012 0.000 0.844 164 S HN 0.510 nan 8.310 nan 0.000 0.459 165 A N 1.799 124.607 122.820 -0.020 0.000 1.940 165 A HA -0.040 4.278 4.320 -0.003 0.000 0.219 165 A C 2.413 180.034 177.584 0.061 0.000 1.176 165 A CA 2.119 54.183 52.037 0.044 0.000 0.631 165 A CB -1.632 17.402 19.000 0.058 0.000 0.814 165 A HN 0.599 nan 8.150 nan 0.000 0.446 166 T N -0.545 114.026 114.554 0.028 0.000 2.737 166 T HA -0.098 4.250 4.350 -0.003 0.000 0.265 166 T C 1.879 176.466 174.700 -0.189 0.000 1.038 166 T CA 1.465 63.547 62.100 -0.031 0.000 1.144 166 T CB -0.468 68.326 68.868 -0.124 0.000 0.866 166 T HN 0.135 nan 8.240 nan 0.000 0.434 167 V N 1.521 121.294 119.914 -0.236 0.000 2.332 167 V HA -0.204 3.914 4.120 -0.003 0.000 0.248 167 V C 2.485 178.447 176.094 -0.219 0.000 1.055 167 V CA 1.674 63.714 62.300 -0.435 0.000 1.038 167 V CB -0.480 31.159 31.823 -0.306 0.000 0.651 167 V HN 0.462 nan 8.190 nan 0.000 0.450 168 K N -0.215 120.131 120.400 -0.091 0.000 2.026 168 K HA -0.132 4.186 4.320 -0.003 0.000 0.208 168 K C 2.415 178.968 176.600 -0.078 0.000 1.048 168 K CA 1.739 58.009 56.287 -0.028 0.000 0.929 168 K CB -0.323 32.192 32.500 0.025 0.000 0.713 168 K HN 0.384 nan 8.250 nan 0.000 0.439 169 S N 1.418 117.039 115.700 -0.131 0.000 2.356 169 S HA -0.074 4.394 4.470 -0.003 0.000 0.223 169 S C 1.891 176.180 174.600 -0.518 0.000 1.032 169 S CA 1.056 59.046 58.200 -0.350 0.000 1.005 169 S CB -0.198 62.847 63.200 -0.258 0.000 0.867 169 S HN 0.196 nan 8.310 nan 0.000 0.449 170 L N 1.606 122.642 121.223 -0.312 0.000 2.291 170 L HA -0.036 4.302 4.340 -0.003 0.000 0.214 170 L C 1.982 178.882 176.870 0.050 0.000 1.120 170 L CA 0.551 55.286 54.840 -0.174 0.000 0.799 170 L CB -0.622 41.319 42.059 -0.197 0.000 0.925 170 L HN 0.250 nan 8.230 nan 0.000 0.446 171 N N -0.097 118.643 118.700 0.067 0.000 2.166 171 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 171 N C 1.873 177.409 175.510 0.044 0.000 1.019 171 N CA 1.083 54.225 53.050 0.155 0.000 0.856 171 N CB -0.256 38.327 38.487 0.160 0.000 0.993 171 N HN 0.112 nan 8.380 nan 0.000 0.426 172 V N 1.198 121.079 119.914 -0.054 0.000 2.244 172 V HA -0.168 3.950 4.120 -0.003 0.000 0.244 172 V C 2.377 178.451 176.094 -0.035 0.000 1.042 172 V CA 1.077 63.353 62.300 -0.039 0.000 1.006 172 V CB -0.681 31.110 31.823 -0.053 0.000 0.641 172 V HN 0.183 nan 8.190 nan 0.000 0.446 173 L N 1.247 122.383 121.223 -0.145 0.000 2.013 173 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 173 L C 2.577 179.407 176.870 -0.067 0.000 1.073 173 L CA 2.869 57.646 54.840 -0.107 0.000 0.753 173 L CB -1.120 40.840 42.059 -0.164 0.000 0.890 173 L HN 0.629 nan 8.230 nan 0.000 0.432 174 T N -3.662 110.896 114.554 0.007 0.000 3.160 174 T HA -0.042 4.306 4.350 -0.003 0.000 0.257 174 T C 1.728 176.406 174.700 -0.037 0.000 1.147 174 T CA 0.724 62.822 62.100 -0.003 0.000 1.064 174 T CB -0.825 68.077 68.868 0.057 0.000 0.949 174 T HN 0.532 nan 8.240 nan 0.000 0.526 175 S N -0.032 115.659 115.700 -0.014 0.000 2.562 175 S HA 0.217 4.685 4.470 -0.003 0.000 0.221 175 S C 1.497 176.086 174.600 -0.020 0.000 0.975 175 S CA -0.119 58.074 58.200 -0.012 0.000 0.918 175 S CB -0.493 62.717 63.200 0.017 0.000 0.772 175 S HN 0.569 nan 8.310 nan 0.000 0.531 176 I N 0.657 121.207 120.570 -0.033 0.000 3.443 176 I HA 0.499 4.667 4.170 -0.003 0.000 0.277 176 I C 0.822 176.872 176.117 -0.112 0.000 1.169 176 I CA 0.527 61.813 61.300 -0.025 0.000 1.419 176 I CB 0.592 38.618 38.000 0.042 0.000 1.331 176 I HN 0.378 nan 8.210 nan 0.000 0.458 177 A N 0.974 123.691 122.820 -0.172 0.000 2.517 177 A HA 0.719 5.037 4.320 -0.003 0.000 0.297 177 A C -1.181 176.220 177.584 -0.307 0.000 1.050 177 A CA -0.350 51.471 52.037 -0.361 0.000 0.694 177 A CB 1.028 19.717 19.000 -0.518 0.000 1.277 177 A HN 0.084 nan 8.150 nan 0.000 0.400 178 I N 3.648 123.969 120.570 -0.415 0.000 2.354 178 I HA 0.406 4.574 4.170 -0.003 0.000 0.292 178 I C -2.057 173.769 176.117 -0.486 0.000 0.989 178 I CA -2.006 59.076 61.300 -0.363 0.000 1.188 178 I CB 2.051 39.877 38.000 -0.290 0.000 1.342 178 I HN 0.472 nan 8.210 nan 0.000 0.457 179 P HA 0.248 nan 4.420 nan 0.000 0.276 179 P C -0.204 176.887 177.300 -0.348 0.000 1.244 179 P CA -0.548 62.130 63.100 -0.702 0.000 0.801 179 P CB 1.494 32.531 31.700 -1.105 0.000 1.006 180 K N -0.021 120.243 120.400 -0.228 0.000 2.103 180 K HA 0.089 4.407 4.320 -0.003 0.000 0.204 180 K C 0.363 176.899 176.600 -0.107 0.000 1.052 180 K CA 1.021 57.225 56.287 -0.138 0.000 0.945 180 K CB 0.014 32.464 32.500 -0.083 0.000 0.722 180 K HN 0.265 nan 8.250 nan 0.000 0.443 181 V N 1.751 121.591 119.914 -0.124 0.000 2.709 181 V HA 0.346 4.465 4.120 -0.003 0.000 0.308 181 V C -0.640 175.368 176.094 -0.143 0.000 1.062 181 V CA -0.803 61.445 62.300 -0.087 0.000 0.901 181 V CB 2.194 33.998 31.823 -0.032 0.000 1.003 181 V HN 0.060 nan 8.190 nan 0.000 0.425 182 I N 3.241 123.722 120.570 -0.150 0.000 2.377 182 I HA 0.463 4.631 4.170 -0.003 0.000 0.293 182 I C -0.607 175.358 176.117 -0.253 0.000 0.987 182 I CA -0.496 60.726 61.300 -0.129 0.000 1.185 182 I CB 1.564 39.551 38.000 -0.021 0.000 1.341 182 I HN 0.726 nan 8.210 nan 0.000 0.455 183 H N 4.924 123.766 119.070 -0.381 0.000 2.466 183 H HA 0.662 5.216 4.556 -0.003 0.000 0.338 183 H C -0.665 174.508 175.328 -0.259 0.000 1.091 183 H CA -0.238 55.571 56.048 -0.398 0.000 1.207 183 H CB 1.297 30.689 29.762 -0.616 0.000 1.466 183 H HN 0.656 nan 8.280 nan 0.000 0.493 184 S N 2.613 118.034 115.700 -0.466 0.000 2.671 184 S HA 0.330 4.798 4.470 -0.003 0.000 0.277 184 S C -0.897 173.709 174.600 0.009 0.000 1.165 184 S CA -0.931 57.146 58.200 -0.205 0.000 0.822 184 S CB 1.470 64.360 63.200 -0.517 0.000 1.150 184 S HN 0.739 nan 8.310 nan 0.000 0.479 185 D N 0.107 120.637 120.400 0.217 0.000 2.398 185 D HA 0.186 4.824 4.640 -0.003 0.000 0.264 185 D C 0.272 176.788 176.300 0.361 0.000 1.263 185 D CA -0.426 53.736 54.000 0.269 0.000 1.037 185 D CB -0.004 40.941 40.800 0.242 0.000 1.101 185 D HN 0.554 nan 8.370 nan 0.000 0.551 186 Q N -0.551 119.366 119.800 0.196 0.000 2.244 186 Q HA 0.235 4.574 4.340 -0.003 0.000 0.239 186 Q C 0.473 176.505 176.000 0.054 0.000 0.890 186 Q CA -0.257 55.600 55.803 0.091 0.000 0.964 186 Q CB 0.328 29.022 28.738 -0.073 0.000 1.076 186 Q HN 0.561 nan 8.270 nan 0.000 0.447 187 G N 0.479 109.366 108.800 0.145 0.000 2.391 187 G HA2 0.106 4.064 3.960 -0.003 0.000 0.234 187 G HA3 0.106 4.064 3.960 -0.003 0.000 0.234 187 G C 1.079 175.876 174.900 -0.172 0.000 1.284 187 G CA 0.348 45.412 45.100 -0.060 0.000 0.873 187 G HN 0.341 nan 8.290 nan 0.000 0.549 188 A N 2.833 125.528 122.820 -0.208 0.000 1.917 188 A HA 0.000 4.318 4.320 -0.003 0.000 0.219 188 A C 2.817 180.256 177.584 -0.242 0.000 1.182 188 A CA 2.649 54.573 52.037 -0.188 0.000 0.633 188 A CB -0.735 18.161 19.000 -0.173 0.000 0.819 188 A HN 1.535 nan 8.150 nan 0.000 0.448 189 A N -1.332 121.220 122.820 -0.448 0.000 1.978 189 A HA 0.005 4.323 4.320 -0.003 0.000 0.220 189 A C 1.748 179.061 177.584 -0.452 0.000 1.170 189 A CA 1.708 53.432 52.037 -0.521 0.000 0.636 189 A CB -0.641 17.914 19.000 -0.742 0.000 0.810 189 A HN 0.528 nan 8.150 nan 0.000 0.448 190 F N -0.299 119.571 119.950 -0.133 0.000 2.656 190 F HA 0.083 4.608 4.527 -0.003 0.000 0.291 190 F C 2.384 178.373 175.800 0.315 0.000 1.122 190 F CA 1.149 59.108 58.000 -0.069 0.000 1.427 190 F CB -0.755 38.294 39.000 0.081 0.000 1.125 190 F HN 0.264 nan 8.300 nan 0.000 0.583 191 T N -2.722 111.970 114.554 0.230 0.000 3.086 191 T HA 0.129 4.477 4.350 -0.003 0.000 0.250 191 T C 0.893 175.633 174.700 0.067 0.000 1.074 191 T CA 0.151 62.279 62.100 0.046 0.000 0.988 191 T CB -0.771 67.971 68.868 -0.210 0.000 0.988 191 T HN 0.113 nan 8.240 nan 0.000 0.530 192 S N 1.830 117.598 115.700 0.114 0.000 2.576 192 S HA 0.181 4.650 4.470 -0.003 0.000 0.272 192 S C 1.611 176.300 174.600 0.149 0.000 1.352 192 S CA -0.053 58.205 58.200 0.096 0.000 1.021 192 S CB 1.091 64.338 63.200 0.078 0.000 0.887 192 S HN 0.486 nan 8.310 nan 0.000 0.542 193 S N 1.509 117.268 115.700 0.098 0.000 2.406 193 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 193 S C 1.700 176.376 174.600 0.127 0.000 1.020 193 S CA 1.115 59.374 58.200 0.098 0.000 0.965 193 S CB -1.402 61.833 63.200 0.059 0.000 0.798 193 S HN 0.805 nan 8.310 nan 0.000 0.488 194 T N 1.867 116.503 114.554 0.137 0.000 2.684 194 T HA -0.022 4.326 4.350 -0.003 0.000 0.267 194 T C 1.275 176.130 174.700 0.258 0.000 1.036 194 T CA 1.498 63.696 62.100 0.164 0.000 1.148 194 T CB -0.568 68.380 68.868 0.134 0.000 0.863 194 T HN 0.439 nan 8.240 nan 0.000 0.436 195 F N 1.999 122.029 119.950 0.132 0.000 2.186 195 F HA 0.100 4.625 4.527 -0.003 0.000 0.299 195 F C 2.403 178.366 175.800 0.271 0.000 1.090 195 F CA 0.525 58.639 58.000 0.191 0.000 1.307 195 F CB -0.722 38.379 39.000 0.169 0.000 1.019 195 F HN 0.135 nan 8.300 nan 0.000 0.489 196 A N -0.042 122.902 122.820 0.207 0.000 1.902 196 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 196 A C 2.155 179.758 177.584 0.032 0.000 1.181 196 A CA 1.913 54.008 52.037 0.097 0.000 0.623 196 A CB -0.834 18.245 19.000 0.131 0.000 0.818 196 A HN 0.511 nan 8.150 nan 0.000 0.443 197 E N -1.697 118.546 120.200 0.072 0.000 2.077 197 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 197 E C 1.751 178.364 176.600 0.021 0.000 0.989 197 E CA 1.267 57.693 56.400 0.043 0.000 0.800 197 E CB -0.270 29.471 29.700 0.068 0.000 0.746 197 E HN 0.850 nan 8.360 nan 0.000 0.452 198 W N 1.561 122.791 121.300 -0.117 0.000 2.335 198 W HA -0.272 4.387 4.660 -0.003 0.000 0.311 198 W C 2.354 178.730 176.519 -0.237 0.000 1.213 198 W CA 2.353 59.606 57.345 -0.153 0.000 1.274 198 W CB -0.319 29.061 29.460 -0.134 0.000 1.148 198 W HN 0.033 nan 8.180 nan 0.000 0.498 199 A N 0.332 123.048 122.820 -0.174 0.000 1.902 199 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 199 A C 2.066 179.442 177.584 -0.346 0.000 1.181 199 A CA 1.980 53.796 52.037 -0.368 0.000 0.623 199 A CB -1.014 17.832 19.000 -0.257 0.000 0.818 199 A HN 0.400 nan 8.150 nan 0.000 0.443 200 K N -0.160 120.113 120.400 -0.212 0.000 2.057 200 K HA -0.193 4.125 4.320 -0.003 0.000 0.207 200 K C 1.850 178.331 176.600 -0.199 0.000 1.049 200 K CA 1.670 57.863 56.287 -0.158 0.000 0.931 200 K CB -0.202 32.247 32.500 -0.084 0.000 0.714 200 K HN 0.603 nan 8.250 nan 0.000 0.440 201 E N -0.118 119.937 120.200 -0.241 0.000 2.171 201 E HA -0.192 4.156 4.350 -0.003 0.000 0.197 201 E C 1.587 178.001 176.600 -0.310 0.000 0.997 201 E CA 1.229 57.478 56.400 -0.252 0.000 0.810 201 E CB 0.088 29.627 29.700 -0.269 0.000 0.738 201 E HN 0.222 nan 8.360 nan 0.000 0.467 202 R N -1.104 119.135 120.500 -0.434 0.000 2.393 202 R HA 0.142 4.480 4.340 -0.003 0.000 0.244 202 R C 0.770 176.881 176.300 -0.316 0.000 0.920 202 R CA 0.441 56.282 56.100 -0.432 0.000 1.076 202 R CB 0.979 30.875 30.300 -0.673 0.000 1.119 202 R HN 0.179 nan 8.270 nan 0.000 0.524 203 G N 1.643 110.293 108.800 -0.250 0.000 2.198 203 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.260 203 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.260 203 G C 0.046 174.843 174.900 -0.171 0.000 1.025 203 G CA 0.075 45.068 45.100 -0.177 0.000 0.769 203 G HN 0.266 nan 8.290 nan 0.000 0.507 204 I N 0.413 120.853 120.570 -0.216 0.000 2.331 204 I HA 0.308 4.476 4.170 -0.003 0.000 0.292 204 I C 0.693 176.748 176.117 -0.103 0.000 0.998 204 I CA -1.113 60.080 61.300 -0.178 0.000 1.267 204 I CB 1.024 38.886 38.000 -0.230 0.000 1.386 204 I HN 0.249 nan 8.210 nan 0.000 0.476 205 H N 6.988 125.971 119.070 -0.144 0.000 2.690 205 H HA 0.411 4.966 4.556 -0.003 0.000 0.314 205 H C -0.949 174.293 175.328 -0.144 0.000 1.069 205 H CA -0.120 55.857 56.048 -0.117 0.000 1.436 205 H CB 0.670 30.375 29.762 -0.095 0.000 1.462 205 H HN 0.439 nan 8.280 nan 0.000 0.511 206 L N 5.101 125.921 121.223 -0.673 0.000 2.276 206 L HA 0.308 4.646 4.340 -0.003 0.000 0.286 206 L C 0.240 176.558 176.870 -0.919 0.000 1.061 206 L CA -0.336 54.100 54.840 -0.674 0.000 0.807 206 L CB 1.115 42.900 42.059 -0.457 0.000 1.177 206 L HN 0.703 nan 8.230 nan 0.000 0.429 207 E N 3.179 122.894 120.200 -0.808 0.000 2.222 207 E HA 0.541 4.889 4.350 -0.003 0.000 0.267 207 E C -1.749 174.355 176.600 -0.827 0.000 0.884 207 E CA -0.606 55.468 56.400 -0.545 0.000 0.764 207 E CB 1.567 31.168 29.700 -0.166 0.000 1.169 207 E HN 0.306 nan 8.360 nan 0.000 0.413 208 F N 1.657 121.459 119.950 -0.247 0.000 2.540 208 F HA 0.282 4.806 4.527 -0.003 0.000 0.317 208 F C 0.391 176.087 175.800 -0.173 0.000 1.104 208 F CA -0.785 57.060 58.000 -0.259 0.000 0.913 208 F CB 2.126 41.072 39.000 -0.090 0.000 1.170 208 F HN 0.400 nan 8.300 nan 0.000 0.450 209 S N -0.078 115.644 115.700 0.036 0.000 2.592 209 S HA 0.368 4.836 4.470 -0.003 0.000 0.271 209 S C 0.144 174.859 174.600 0.192 0.000 1.326 209 S CA -0.711 57.612 58.200 0.206 0.000 1.024 209 S CB 0.865 64.251 63.200 0.309 0.000 0.921 209 S HN 0.768 nan 8.310 nan 0.000 0.527 210 T N -0.240 114.436 114.554 0.204 0.000 2.926 210 T HA 0.347 4.695 4.350 -0.003 0.000 0.307 210 T C -2.726 172.057 174.700 0.139 0.000 1.059 210 T CA -1.396 60.813 62.100 0.182 0.000 1.122 210 T CB -0.440 68.569 68.868 0.235 0.000 0.972 210 T HN 0.462 nan 8.240 nan 0.000 0.545 211 P HA 0.082 nan 4.420 nan 0.000 0.265 211 P C -0.181 176.995 177.300 -0.206 0.000 1.187 211 P CA 0.113 63.075 63.100 -0.230 0.000 0.766 211 P CB -0.241 31.273 31.700 -0.310 0.000 0.820 212 Y N -0.672 119.586 120.300 -0.069 0.000 4.916 212 Y HA -0.251 4.297 4.550 -0.003 0.000 0.247 212 Y C 0.706 176.353 175.900 -0.421 0.000 0.962 212 Y CA 0.990 58.961 58.100 -0.215 0.000 1.933 212 Y CB -2.830 35.478 38.460 -0.252 0.000 1.451 212 Y HN 0.579 nan 8.280 nan 0.000 0.539 213 H N -0.084 119.074 119.070 0.145 0.000 2.429 213 H HA 0.251 4.805 4.556 -0.003 0.000 0.237 213 H C -1.862 173.546 175.328 0.134 0.000 1.378 213 H CA -1.326 54.803 56.048 0.135 0.000 1.170 213 H CB 0.559 30.399 29.762 0.130 0.000 1.671 213 H HN 0.220 nan 8.280 nan 0.000 0.541 214 P HA -0.064 nan 4.420 nan 0.000 0.233 214 P C 0.172 177.603 177.300 0.220 0.000 1.167 214 P CA 0.543 63.756 63.100 0.189 0.000 0.770 214 P CB 0.551 32.337 31.700 0.143 0.000 0.837 215 Q N -0.302 119.613 119.800 0.192 0.000 2.368 215 Q HA 0.327 4.665 4.340 -0.003 0.000 0.256 215 Q C 0.483 176.556 176.000 0.123 0.000 0.980 215 Q CA -0.255 55.632 55.803 0.141 0.000 0.887 215 Q CB 1.349 30.146 28.738 0.098 0.000 1.221 215 Q HN -0.033 nan 8.270 nan 0.000 0.458 216 S N 0.712 116.469 115.700 0.095 0.000 2.545 216 S HA 0.051 4.519 4.470 -0.003 0.000 0.232 216 S C 0.495 175.040 174.600 -0.091 0.000 1.070 216 S CA -0.074 58.157 58.200 0.051 0.000 0.923 216 S CB 0.736 63.997 63.200 0.102 0.000 0.806 216 S HN 0.486 nan 8.310 nan 0.000 0.506 217 S N 0.605 116.153 115.700 -0.253 0.000 2.552 217 S HA 0.571 5.039 4.470 -0.003 0.000 0.314 217 S C 1.004 175.409 174.600 -0.325 0.000 1.099 217 S CA -0.442 57.532 58.200 -0.377 0.000 1.070 217 S CB 1.286 63.992 63.200 -0.823 0.000 0.998 217 S HN 0.298 nan 8.310 nan 0.000 0.474 218 G N 4.000 112.669 108.800 -0.218 0.000 2.402 218 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.216 218 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.216 218 G C 1.271 176.045 174.900 -0.209 0.000 1.162 218 G CA 0.912 45.906 45.100 -0.176 0.000 0.777 218 G HN 0.734 nan 8.290 nan 0.000 0.539 219 K N 0.036 120.300 120.400 -0.227 0.000 2.059 219 K HA -0.128 4.190 4.320 -0.003 0.000 0.212 219 K C 2.534 178.961 176.600 -0.288 0.000 1.050 219 K CA 1.746 57.897 56.287 -0.226 0.000 0.927 219 K CB -0.300 32.072 32.500 -0.214 0.000 0.714 219 K HN 0.195 nan 8.250 nan 0.000 0.447 220 V N 1.663 121.319 119.914 -0.429 0.000 2.307 220 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 220 V C 2.268 177.996 176.094 -0.609 0.000 1.045 220 V CA 1.821 63.804 62.300 -0.528 0.000 1.024 220 V CB -0.453 30.929 31.823 -0.735 0.000 0.651 220 V HN 0.364 nan 8.190 nan 0.000 0.449 221 E N 0.157 120.064 120.200 -0.489 0.000 2.110 221 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 221 E C 2.342 178.825 176.600 -0.194 0.000 0.988 221 E CA 1.012 57.196 56.400 -0.360 0.000 0.804 221 E CB -0.329 29.267 29.700 -0.174 0.000 0.745 221 E HN 0.519 nan 8.360 nan 0.000 0.458 222 R N 0.617 121.013 120.500 -0.173 0.000 2.091 222 R HA -0.098 4.240 4.340 -0.003 0.000 0.238 222 R C 2.263 178.509 176.300 -0.090 0.000 1.136 222 R CA 1.057 57.091 56.100 -0.109 0.000 0.959 222 R CB 0.055 30.290 30.300 -0.110 0.000 0.856 222 R HN -0.034 nan 8.270 nan 0.000 0.437 223 K N -0.192 120.131 120.400 -0.129 0.000 2.057 223 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 223 K C 1.898 178.521 176.600 0.038 0.000 1.049 223 K CA 1.551 57.795 56.287 -0.072 0.000 0.931 223 K CB -0.492 31.953 32.500 -0.091 0.000 0.714 223 K HN 0.545 nan 8.250 nan 0.000 0.440 224 H N 0.207 119.240 119.070 -0.061 0.000 2.319 224 H HA -0.102 4.452 4.556 -0.003 0.000 0.299 224 H C 2.334 177.636 175.328 -0.042 0.000 1.092 224 H CA 1.533 57.557 56.048 -0.041 0.000 1.302 224 H CB 0.149 29.899 29.762 -0.021 0.000 1.373 224 H HN 0.294 nan 8.280 nan 0.000 0.497 225 S N 0.521 116.271 115.700 0.084 0.000 2.406 225 S HA -0.126 4.342 4.470 -0.003 0.000 0.228 225 S C 1.515 176.115 174.600 0.000 0.000 1.020 225 S CA 1.167 59.384 58.200 0.028 0.000 0.965 225 S CB 0.021 63.228 63.200 0.012 0.000 0.798 225 S HN 0.289 nan 8.310 nan 0.000 0.488 226 D N 2.166 122.560 120.400 -0.010 0.000 2.104 226 D HA -0.025 4.613 4.640 -0.003 0.000 0.194 226 D C 1.859 178.141 176.300 -0.031 0.000 0.994 226 D CA 1.189 55.172 54.000 -0.027 0.000 0.830 226 D CB -0.453 40.321 40.800 -0.044 0.000 0.959 226 D HN 0.448 nan 8.370 nan 0.000 0.452 227 I N 0.826 121.381 120.570 -0.025 0.000 2.142 227 I HA -0.275 3.893 4.170 -0.003 0.000 0.240 227 I C 2.292 178.378 176.117 -0.052 0.000 1.078 227 I CA 1.264 62.538 61.300 -0.043 0.000 1.343 227 I CB -0.142 37.834 38.000 -0.040 0.000 1.046 227 I HN -0.064 nan 8.210 nan 0.000 0.405 228 K N 0.187 120.561 120.400 -0.043 0.000 2.063 228 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 228 K C 2.295 178.868 176.600 -0.044 0.000 1.048 228 K CA 1.387 57.642 56.287 -0.054 0.000 0.928 228 K CB -0.241 32.237 32.500 -0.037 0.000 0.713 228 K HN 0.234 nan 8.250 nan 0.000 0.442 229 R N 0.687 121.169 120.500 -0.031 0.000 2.073 229 R HA -0.102 4.236 4.340 -0.003 0.000 0.229 229 R C 2.118 178.402 176.300 -0.027 0.000 1.120 229 R CA 0.945 57.030 56.100 -0.026 0.000 0.967 229 R CB -0.118 30.170 30.300 -0.021 0.000 0.862 229 R HN 0.020 nan 8.270 nan 0.000 0.436 230 L N 1.003 122.207 121.223 -0.031 0.000 2.046 230 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 230 L C 2.239 179.095 176.870 -0.023 0.000 1.077 230 L CA 1.540 56.363 54.840 -0.028 0.000 0.747 230 L CB -0.601 41.436 42.059 -0.037 0.000 0.896 230 L HN 0.236 nan 8.230 nan 0.000 0.432 231 L N -1.552 119.650 121.223 -0.036 0.000 2.012 231 L HA -0.273 4.066 4.340 -0.003 0.000 0.210 231 L C 2.387 179.245 176.870 -0.019 0.000 1.073 231 L CA 1.826 56.645 54.840 -0.034 0.000 0.748 231 L CB -1.098 40.906 42.059 -0.092 0.000 0.891 231 L HN 0.272 nan 8.230 nan 0.000 0.431 232 T N -0.381 114.156 114.554 -0.029 0.000 2.684 232 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 232 T C 1.891 176.589 174.700 -0.004 0.000 1.036 232 T CA 1.511 63.600 62.100 -0.017 0.000 1.148 232 T CB -0.170 68.685 68.868 -0.021 0.000 0.863 232 T HN 0.294 nan 8.240 nan 0.000 0.436 233 K N 0.653 121.049 120.400 -0.006 0.000 2.032 233 K HA 0.020 4.338 4.320 -0.003 0.000 0.209 233 K C 2.277 178.882 176.600 0.008 0.000 1.048 233 K CA 1.104 57.391 56.287 -0.001 0.000 0.927 233 K CB -0.354 32.143 32.500 -0.005 0.000 0.712 233 K HN 0.286 nan 8.250 nan 0.000 0.441 234 L N 0.695 121.925 121.223 0.013 0.000 2.217 234 L HA -0.083 4.255 4.340 -0.003 0.000 0.211 234 L C 1.861 178.756 176.870 0.042 0.000 1.107 234 L CA 0.663 55.518 54.840 0.026 0.000 0.783 234 L CB -0.102 41.975 42.059 0.030 0.000 0.919 234 L HN 0.165 nan 8.230 nan 0.000 0.442 235 L N -0.412 120.840 121.223 0.048 0.000 2.612 235 L HA 0.073 4.411 4.340 -0.003 0.000 0.230 235 L C 0.433 177.334 176.870 0.051 0.000 1.140 235 L CA -0.445 54.437 54.840 0.069 0.000 0.896 235 L CB 0.080 42.193 42.059 0.089 0.000 1.065 235 L HN -0.056 nan 8.230 nan 0.000 0.447 236 V N 1.577 121.511 119.914 0.033 0.000 2.509 236 V HA 0.074 4.192 4.120 -0.003 0.000 0.297 236 V C 1.493 177.603 176.094 0.028 0.000 1.014 236 V CA 1.235 63.550 62.300 0.025 0.000 1.127 236 V CB 0.117 31.950 31.823 0.016 0.000 0.925 236 V HN 0.705 nan 8.190 nan 0.000 0.480 237 G N 5.129 113.946 108.800 0.028 0.000 2.184 237 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.264 237 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.264 237 G C 0.399 175.319 174.900 0.033 0.000 0.975 237 G CA 0.499 45.614 45.100 0.026 0.000 0.642 237 G HN 1.056 nan 8.290 nan 0.000 0.536 238 R N -1.228 119.299 120.500 0.045 0.000 2.627 238 R HA 0.386 4.724 4.340 -0.003 0.000 0.251 238 R C -1.862 174.489 176.300 0.086 0.000 1.524 238 R CA -0.798 55.335 56.100 0.055 0.000 1.606 238 R CB 0.895 31.224 30.300 0.049 0.000 1.396 238 R HN 0.186 nan 8.270 nan 0.000 0.724 239 P HA -0.123 nan 4.420 nan 0.000 0.223 239 P C 0.908 178.339 177.300 0.219 0.000 1.151 239 P CA 1.315 64.500 63.100 0.143 0.000 0.787 239 P CB 0.272 32.032 31.700 0.101 0.000 0.788 240 T N -4.305 110.325 114.554 0.127 0.000 3.188 240 T HA 0.185 4.533 4.350 -0.003 0.000 0.250 240 T C 1.135 175.816 174.700 -0.032 0.000 1.077 240 T CA -0.037 62.102 62.100 0.066 0.000 0.967 240 T CB -0.382 68.497 68.868 0.019 0.000 1.006 240 T HN -0.086 nan 8.240 nan 0.000 0.552 241 K N 1.043 121.471 120.400 0.048 0.000 2.399 241 K HA 0.185 4.503 4.320 -0.003 0.000 0.204 241 K C 1.462 178.104 176.600 0.070 0.000 1.023 241 K CA -0.266 56.035 56.287 0.023 0.000 1.127 241 K CB -0.117 32.414 32.500 0.051 0.000 0.856 241 K HN 0.707 nan 8.250 nan 0.000 0.514 242 W N -0.310 121.039 121.300 0.081 0.000 2.467 242 W HA -0.150 4.508 4.660 -0.003 0.000 0.275 242 W C 1.453 178.010 176.519 0.063 0.000 1.239 242 W CA 0.009 57.388 57.345 0.056 0.000 1.266 242 W CB -1.126 28.358 29.460 0.040 0.000 1.112 242 W HN 0.033 nan 8.180 nan 0.000 0.576 243 Y N 3.110 123.147 120.300 -0.438 0.000 2.081 243 Y HA -0.303 4.246 4.550 -0.001 0.000 0.280 243 Y C 2.140 177.974 175.900 -0.110 0.000 1.163 243 Y CA 2.695 60.574 58.100 -0.369 0.000 1.135 243 Y CB -0.733 37.431 38.460 -0.492 0.000 0.970 243 Y HN -0.209 nan 8.280 nan 0.000 0.498 244 D N 0.032 120.465 120.400 0.055 0.000 2.264 244 D HA -0.114 4.525 4.640 -0.003 0.000 0.208 244 D C 1.877 178.162 176.300 -0.025 0.000 0.966 244 D CA 1.188 55.198 54.000 0.016 0.000 0.864 244 D CB -0.119 40.728 40.800 0.078 0.000 0.933 244 D HN 0.439 nan 8.370 nan 0.000 0.499 245 L N 0.030 121.263 121.223 0.018 0.000 2.529 245 L HA 0.099 4.437 4.340 -0.003 0.000 0.223 245 L C 2.242 179.116 176.870 0.006 0.000 1.113 245 L CA -0.059 54.799 54.840 0.030 0.000 0.861 245 L CB 0.110 42.216 42.059 0.079 0.000 1.012 245 L HN -0.038 nan 8.230 nan 0.000 0.461 246 L N 0.425 121.636 121.223 -0.020 0.000 2.043 246 L HA -0.202 4.136 4.340 -0.003 0.000 0.212 246 L C -0.191 176.630 176.870 -0.082 0.000 1.075 246 L CA 1.722 56.534 54.840 -0.047 0.000 0.752 246 L CB -1.713 40.291 42.059 -0.093 0.000 0.891 246 L HN 0.263 nan 8.230 nan 0.000 0.432 247 P HA -0.132 nan 4.420 nan 0.000 0.215 247 P C 1.966 179.230 177.300 -0.060 0.000 1.153 247 P CA 1.111 64.167 63.100 -0.073 0.000 0.853 247 P CB 0.046 31.712 31.700 -0.057 0.000 0.788 248 V N -0.351 119.536 119.914 -0.045 0.000 2.287 248 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 248 V C 2.494 178.556 176.094 -0.053 0.000 1.053 248 V CA 1.825 64.102 62.300 -0.038 0.000 1.027 248 V CB -1.271 30.540 31.823 -0.020 0.000 0.646 248 V HN -0.040 nan 8.190 nan 0.000 0.447 249 V N -0.491 119.391 119.914 -0.053 0.000 2.287 249 V HA -0.371 3.747 4.120 -0.003 0.000 0.248 249 V C 2.407 178.434 176.094 -0.112 0.000 1.053 249 V CA 2.500 64.759 62.300 -0.068 0.000 1.027 249 V CB -0.701 31.090 31.823 -0.053 0.000 0.646 249 V HN 0.592 nan 8.190 nan 0.000 0.447 250 Q N -0.584 119.137 119.800 -0.132 0.000 2.084 250 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 250 Q C 2.283 178.141 176.000 -0.236 0.000 0.978 250 Q CA 1.720 57.398 55.803 -0.207 0.000 0.844 250 Q CB -0.143 28.476 28.738 -0.198 0.000 0.898 250 Q HN 0.605 nan 8.270 nan 0.000 0.426 251 L N -0.078 121.056 121.223 -0.149 0.000 2.046 251 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 251 L C 2.525 179.324 176.870 -0.118 0.000 1.077 251 L CA 1.039 55.810 54.840 -0.115 0.000 0.747 251 L CB -0.576 41.448 42.059 -0.058 0.000 0.896 251 L HN 0.287 nan 8.230 nan 0.000 0.432 252 A N 0.261 123.018 122.820 -0.105 0.000 1.858 252 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 252 A C 2.233 179.750 177.584 -0.112 0.000 1.190 252 A CA 1.518 53.502 52.037 -0.088 0.000 0.617 252 A CB -0.794 18.164 19.000 -0.069 0.000 0.827 252 A HN 0.340 nan 8.150 nan 0.000 0.443 253 L N -0.248 120.882 121.223 -0.154 0.000 2.012 253 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 253 L C 1.978 178.711 176.870 -0.229 0.000 1.073 253 L CA 1.515 56.244 54.840 -0.185 0.000 0.748 253 L CB -0.665 41.259 42.059 -0.225 0.000 0.891 253 L HN 0.362 nan 8.230 nan 0.000 0.431 254 N N -0.303 118.199 118.700 -0.330 0.000 2.494 254 N HA -0.069 4.669 4.740 -0.003 0.000 0.182 254 N C 0.822 176.261 175.510 -0.117 0.000 1.076 254 N CA 0.625 53.432 53.050 -0.404 0.000 0.908 254 N CB -0.132 37.816 38.487 -0.897 0.000 0.967 254 N HN 0.400 nan 8.380 nan 0.000 0.449 255 N N 0.014 118.665 118.700 -0.082 0.000 2.238 255 N HA 0.055 4.793 4.740 -0.003 0.000 0.222 255 N C -0.521 174.991 175.510 0.004 0.000 1.133 255 N CA 0.136 53.175 53.050 -0.018 0.000 0.854 255 N CB 0.821 39.280 38.487 -0.046 0.000 1.041 255 N HN -0.052 nan 8.380 nan 0.000 0.510 256 T N 1.301 115.846 114.554 -0.014 0.000 2.743 256 T HA 0.071 4.419 4.350 -0.003 0.000 0.293 256 T C -0.132 174.602 174.700 0.056 0.000 0.945 256 T CA -0.265 61.843 62.100 0.014 0.000 1.030 256 T CB 0.457 69.306 68.868 -0.032 0.000 0.912 256 T HN 0.111 nan 8.240 nan 0.000 0.483 257 Y N 3.770 124.055 120.300 -0.025 0.000 2.717 257 Y HA 0.189 4.737 4.550 -0.003 0.000 0.330 257 Y C 0.693 176.575 175.900 -0.030 0.000 1.217 257 Y CA -0.009 58.079 58.100 -0.020 0.000 1.506 257 Y CB 0.417 38.858 38.460 -0.032 0.000 1.268 257 Y HN 0.543 nan 8.280 nan 0.000 0.561 258 S N 8.458 123.761 115.700 -0.661 0.000 2.422 258 S HA 0.359 4.827 4.470 -0.003 0.000 0.308 258 S C -1.665 172.409 174.600 -0.876 0.000 1.097 258 S CA -1.616 56.248 58.200 -0.560 0.000 1.099 258 S CB 1.038 64.053 63.200 -0.307 0.000 0.976 258 S HN 0.664 nan 8.310 nan 0.000 0.471 259 P HA -0.084 nan 4.420 nan 0.000 0.218 259 P C 1.535 178.708 177.300 -0.211 0.000 1.149 259 P CA 0.753 63.681 63.100 -0.286 0.000 0.817 259 P CB -0.052 31.619 31.700 -0.049 0.000 0.785 260 V N 0.418 120.218 119.914 -0.191 0.000 2.244 260 V HA -0.200 3.918 4.120 -0.003 0.000 0.244 260 V C 2.725 178.740 176.094 -0.132 0.000 1.042 260 V CA 1.723 63.946 62.300 -0.128 0.000 1.006 260 V CB -1.275 30.486 31.823 -0.104 0.000 0.641 260 V HN 0.003 nan 8.190 nan 0.000 0.446 261 L N -0.735 120.390 121.223 -0.163 0.000 2.341 261 L HA 0.053 4.391 4.340 -0.003 0.000 0.214 261 L C 1.310 178.109 176.870 -0.119 0.000 1.115 261 L CA 0.645 55.432 54.840 -0.088 0.000 0.820 261 L CB -0.272 41.764 42.059 -0.039 0.000 0.944 261 L HN 0.378 nan 8.230 nan 0.000 0.452 262 K N -1.896 118.304 120.400 -0.334 0.000 3.423 262 K HA -0.211 4.107 4.320 -0.003 0.000 0.306 262 K C -1.001 175.252 176.600 -0.580 0.000 1.331 262 K CA 0.820 56.860 56.287 -0.411 0.000 0.905 262 K CB -2.044 30.280 32.500 -0.294 0.000 1.332 262 K HN 0.249 nan 8.250 nan 0.000 0.473 263 Y N -0.395 119.823 120.300 -0.137 0.000 2.655 263 Y HA 0.264 4.812 4.550 -0.003 0.000 0.336 263 Y C 0.796 176.674 175.900 -0.036 0.000 1.154 263 Y CA -0.524 57.589 58.100 0.022 0.000 1.055 263 Y CB 1.219 39.697 38.460 0.030 0.000 1.295 263 Y HN 0.090 nan 8.280 nan 0.000 0.465 264 T N -1.951 112.763 114.554 0.266 0.000 2.849 264 T HA 0.278 4.627 4.350 -0.003 0.000 0.284 264 T C -2.290 172.491 174.700 0.135 0.000 1.004 264 T CA -1.809 60.382 62.100 0.152 0.000 1.021 264 T CB 1.516 70.486 68.868 0.170 0.000 1.013 264 T HN 0.289 nan 8.240 nan 0.000 0.527 265 P HA -0.093 nan 4.420 nan 0.000 0.216 265 P C 1.301 178.737 177.300 0.225 0.000 1.150 265 P CA 1.255 64.412 63.100 0.095 0.000 0.837 265 P CB -0.161 31.535 31.700 -0.007 0.000 0.786 266 H N -0.037 119.159 119.070 0.209 0.000 2.319 266 H HA -0.170 4.384 4.556 -0.003 0.000 0.297 266 H C 1.983 177.428 175.328 0.195 0.000 1.097 266 H CA 1.910 58.152 56.048 0.324 0.000 1.285 266 H CB -0.204 29.763 29.762 0.341 0.000 1.368 266 H HN 0.116 nan 8.280 nan 0.000 0.495 267 Q N -0.209 119.789 119.800 0.331 0.000 2.119 267 Q HA -0.097 4.241 4.340 -0.003 0.000 0.201 267 Q C 2.450 178.421 176.000 -0.048 0.000 0.972 267 Q CA 1.442 57.354 55.803 0.181 0.000 0.847 267 Q CB 0.108 28.953 28.738 0.178 0.000 0.903 267 Q HN 0.517 nan 8.270 nan 0.000 0.433 268 L N -0.222 120.952 121.223 -0.081 0.000 2.179 268 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 268 L C 2.106 178.826 176.870 -0.250 0.000 1.096 268 L CA 0.200 54.937 54.840 -0.172 0.000 0.779 268 L CB -0.126 41.870 42.059 -0.106 0.000 0.922 268 L HN 0.234 nan 8.230 nan 0.000 0.443 269 L N -1.030 119.965 121.223 -0.379 0.000 2.095 269 L HA -0.040 4.298 4.340 -0.003 0.000 0.204 269 L C 1.744 178.214 176.870 -0.668 0.000 1.080 269 L CA 1.912 56.334 54.840 -0.696 0.000 0.759 269 L CB -0.219 41.108 42.059 -1.220 0.000 0.914 269 L HN 0.072 nan 8.230 nan 0.000 0.439 270 F N -1.255 118.560 119.950 -0.224 0.000 2.717 270 F HA 0.383 4.908 4.527 -0.003 0.000 0.297 270 F C 1.716 177.453 175.800 -0.105 0.000 1.113 270 F CA 0.248 58.136 58.000 -0.188 0.000 1.319 270 F CB 0.053 38.869 39.000 -0.306 0.000 1.097 270 F HN 0.089 nan 8.300 nan 0.000 0.595 271 G N 2.388 111.214 108.800 0.043 0.000 2.160 271 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.251 271 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.251 271 G C 0.006 174.942 174.900 0.059 0.000 1.008 271 G CA 0.577 45.679 45.100 0.004 0.000 0.724 271 G HN 0.503 nan 8.290 nan 0.000 0.514 272 I N -4.436 116.221 120.570 0.144 0.000 3.095 272 I HA 0.719 4.887 4.170 -0.003 0.000 0.310 272 I C -0.548 175.719 176.117 0.250 0.000 1.196 272 I CA -1.645 59.754 61.300 0.166 0.000 0.985 272 I CB 1.505 39.604 38.000 0.165 0.000 1.250 272 I HN -0.182 nan 8.210 nan 0.000 0.446 273 D N 1.916 122.420 120.400 0.172 0.000 2.371 273 D HA 0.297 4.935 4.640 -0.003 0.000 0.242 273 D C -0.151 176.196 176.300 0.078 0.000 1.218 273 D CA 0.112 54.192 54.000 0.133 0.000 0.945 273 D CB 1.303 42.148 40.800 0.074 0.000 1.137 273 D HN 0.633 nan 8.370 nan 0.000 0.464 274 S N -0.170 115.451 115.700 -0.132 0.000 2.681 274 S HA 0.240 4.708 4.470 -0.003 0.000 0.299 274 S C 0.599 175.096 174.600 -0.172 0.000 1.113 274 S CA -0.717 57.238 58.200 -0.408 0.000 1.013 274 S CB 0.856 63.532 63.200 -0.873 0.000 1.076 274 S HN 0.275 nan 8.310 nan 0.000 0.534 275 N N 1.059 119.676 118.700 -0.138 0.000 2.412 275 N HA 0.055 4.793 4.740 -0.003 0.000 0.184 275 N C 0.133 175.602 175.510 -0.067 0.000 1.101 275 N CA 0.627 53.636 53.050 -0.068 0.000 0.881 275 N CB 0.259 38.726 38.487 -0.034 0.000 0.969 275 N HN 0.778 nan 8.380 nan 0.000 0.459 276 T N -1.358 113.137 114.554 -0.098 0.000 3.427 276 T HA 0.280 4.628 4.350 -0.003 0.000 0.306 276 T C -2.007 172.646 174.700 -0.079 0.000 1.733 276 T CA -1.473 60.584 62.100 -0.071 0.000 1.599 276 T CB 1.652 70.487 68.868 -0.055 0.000 0.964 276 T HN -0.100 nan 8.240 nan 0.000 0.701 277 P HA 0.069 nan 4.420 nan 0.000 0.221 277 P C 0.862 178.141 177.300 -0.036 0.000 1.150 277 P CA 0.732 63.800 63.100 -0.053 0.000 0.800 277 P CB -0.080 31.598 31.700 -0.038 0.000 0.787 278 F N -0.707 119.222 119.950 -0.035 0.000 2.925 278 F HA 0.740 5.265 4.527 -0.003 0.000 0.302 278 F C 1.878 177.661 175.800 -0.030 0.000 1.189 278 F CA -0.223 57.760 58.000 -0.029 0.000 1.346 278 F CB -0.718 38.266 39.000 -0.026 0.000 0.954 278 F HN 0.087 nan 8.300 nan 0.000 0.506 279 A N -0.154 122.644 122.820 -0.035 0.000 2.066 279 A HA 0.027 4.345 4.320 -0.003 0.000 0.218 279 A C 1.111 178.674 177.584 -0.036 0.000 1.157 279 A CA 1.159 53.174 52.037 -0.037 0.000 0.670 279 A CB -0.495 18.477 19.000 -0.047 0.000 0.804 279 A HN 0.548 nan 8.150 nan 0.000 0.453 280 N N 0.260 118.941 118.700 -0.032 0.000 2.437 280 N HA 0.443 5.181 4.740 -0.003 0.000 0.243 280 N C -0.040 175.457 175.510 -0.022 0.000 1.041 280 N CA 0.750 53.783 53.050 -0.029 0.000 0.940 280 N CB 0.791 39.263 38.487 -0.025 0.000 1.133 280 N HN 0.270 nan 8.380 nan 0.000 0.506 281 Q N 2.244 122.031 119.800 -0.021 0.000 2.241 281 Q HA 0.160 4.499 4.340 -0.003 0.000 0.296 281 Q C -0.329 175.662 176.000 -0.016 0.000 0.889 281 Q CA -0.538 55.255 55.803 -0.017 0.000 1.089 281 Q CB -0.255 28.474 28.738 -0.016 0.000 1.195 281 Q HN 0.710 nan 8.270 nan 0.000 0.451 282 D N 0.318 120.707 120.400 -0.017 0.000 2.343 282 D HA 0.083 4.721 4.640 -0.003 0.000 0.255 282 D C 1.437 177.729 176.300 -0.013 0.000 1.187 282 D CA 0.793 54.783 54.000 -0.016 0.000 0.875 282 D CB 1.732 42.520 40.800 -0.020 0.000 1.136 282 D HN 0.325 nan 8.370 nan 0.000 0.469 283 T N 1.339 115.886 114.554 -0.012 0.000 3.113 283 T HA 0.060 4.408 4.350 -0.003 0.000 0.256 283 T C 1.656 176.350 174.700 -0.010 0.000 1.131 283 T CA 0.240 62.334 62.100 -0.010 0.000 1.074 283 T CB -0.211 68.652 68.868 -0.009 0.000 0.944 283 T HN 0.601 nan 8.240 nan 0.000 0.516 284 L N -1.084 120.132 121.223 -0.011 0.000 4.383 284 L HA -0.132 4.206 4.340 -0.003 0.000 0.402 284 L C -0.257 176.607 176.870 -0.011 0.000 0.803 284 L CA 0.955 55.788 54.840 -0.012 0.000 2.175 284 L CB -1.668 40.385 42.059 -0.010 0.000 1.434 284 L HN 0.446 nan 8.230 nan 0.000 0.591 285 D N -0.408 119.987 120.400 -0.010 0.000 2.661 285 D HA 0.557 5.195 4.640 -0.003 0.000 0.228 285 D C -0.523 175.772 176.300 -0.008 0.000 1.210 285 D CA -0.470 53.525 54.000 -0.009 0.000 0.826 285 D CB 1.502 42.298 40.800 -0.007 0.000 1.542 285 D HN 0.064 nan 8.370 nan 0.000 0.447 286 L N 1.923 123.142 121.223 -0.007 0.000 2.416 286 L HA 0.322 4.660 4.340 -0.003 0.000 0.272 286 L C 1.271 178.138 176.870 -0.005 0.000 1.161 286 L CA -0.436 54.400 54.840 -0.007 0.000 0.845 286 L CB 0.799 42.854 42.059 -0.007 0.000 1.119 286 L HN 0.518 nan 8.230 nan 0.000 0.464 287 T N -0.756 113.795 114.554 -0.004 0.000 2.732 287 T HA 0.155 4.503 4.350 -0.003 0.000 0.287 287 T C 1.119 175.818 174.700 -0.002 0.000 0.993 287 T CA -0.463 61.635 62.100 -0.003 0.000 0.966 287 T CB 1.160 70.026 68.868 -0.003 0.000 1.047 287 T HN 0.671 nan 8.240 nan 0.000 0.527 288 R N 0.415 120.914 120.500 -0.002 0.000 2.080 288 R HA -0.103 4.235 4.340 -0.003 0.000 0.236 288 R C 2.849 179.149 176.300 -0.000 0.000 1.137 288 R CA 2.164 58.264 56.100 -0.001 0.000 0.943 288 R CB -1.231 29.069 30.300 -0.001 0.000 0.846 288 R HN 0.904 nan 8.270 nan 0.000 0.431 289 E N 1.136 121.336 120.200 0.000 0.000 2.110 289 E HA -0.227 4.121 4.350 -0.003 0.000 0.193 289 E C 1.735 178.337 176.600 0.002 0.000 0.988 289 E CA 1.704 58.105 56.400 0.002 0.000 0.804 289 E CB -0.545 29.157 29.700 0.002 0.000 0.745 289 E HN 0.742 nan 8.360 nan 0.000 0.458 290 E N -0.146 120.054 120.200 0.001 0.000 2.106 290 E HA -0.136 4.212 4.350 -0.003 0.000 0.192 290 E C 2.242 178.841 176.600 -0.001 0.000 0.984 290 E CA 1.182 57.582 56.400 0.000 0.000 0.806 290 E CB -0.015 29.684 29.700 -0.002 0.000 0.750 290 E HN 0.689 nan 8.360 nan 0.000 0.458 291 E N 0.512 120.711 120.200 -0.002 0.000 2.152 291 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 291 E C 2.158 178.757 176.600 -0.001 0.000 0.983 291 E CA 0.457 56.856 56.400 -0.002 0.000 0.818 291 E CB 0.057 29.756 29.700 -0.002 0.000 0.758 291 E HN 0.262 nan 8.360 nan 0.000 0.467 292 L N 1.064 122.287 121.223 0.001 0.000 2.056 292 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 292 L C 2.814 179.686 176.870 0.003 0.000 1.078 292 L CA 1.396 56.237 54.840 0.002 0.000 0.749 292 L CB -0.537 41.523 42.059 0.002 0.000 0.901 292 L HN 0.209 nan 8.230 nan 0.000 0.433 293 S N 0.166 115.869 115.700 0.004 0.000 2.382 293 S HA -0.210 4.258 4.470 -0.003 0.000 0.228 293 S C 1.960 176.563 174.600 0.006 0.000 1.027 293 S CA 1.066 59.270 58.200 0.007 0.000 0.991 293 S CB -0.576 62.630 63.200 0.010 0.000 0.823 293 S HN 0.293 nan 8.310 nan 0.000 0.469 294 L N 0.959 122.183 121.223 0.001 0.000 2.056 294 L HA 0.171 4.509 4.340 -0.003 0.000 0.207 294 L C 2.273 179.141 176.870 -0.003 0.000 1.078 294 L CA 1.593 56.431 54.840 -0.003 0.000 0.749 294 L CB -0.896 41.158 42.059 -0.008 0.000 0.901 294 L HN 0.455 nan 8.230 nan 0.000 0.433 295 L N -0.499 120.723 121.223 -0.001 0.000 2.056 295 L HA -0.209 4.129 4.340 -0.003 0.000 0.207 295 L C 2.513 179.384 176.870 0.002 0.000 1.078 295 L CA 2.070 56.910 54.840 -0.000 0.000 0.749 295 L CB -0.876 41.183 42.059 0.000 0.000 0.901 295 L HN 0.537 nan 8.230 nan 0.000 0.433 296 Q N -0.943 118.859 119.800 0.004 0.000 2.170 296 Q HA -0.211 4.128 4.340 -0.003 0.000 0.203 296 Q C 1.961 177.965 176.000 0.007 0.000 0.976 296 Q CA 1.458 57.265 55.803 0.006 0.000 0.858 296 Q CB 0.023 28.766 28.738 0.007 0.000 0.907 296 Q HN 0.523 nan 8.270 nan 0.000 0.433 297 E N 0.433 120.637 120.200 0.007 0.000 2.077 297 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 297 E C 1.939 178.541 176.600 0.004 0.000 0.989 297 E CA 0.951 57.356 56.400 0.009 0.000 0.800 297 E CB -0.120 29.586 29.700 0.009 0.000 0.746 297 E HN 0.497 nan 8.360 nan 0.000 0.452 298 I N 0.486 121.056 120.570 0.000 0.000 2.439 298 I HA -0.166 4.002 4.170 -0.003 0.000 0.251 298 I C 1.868 177.985 176.117 0.001 0.000 1.139 298 I CA 0.732 62.031 61.300 -0.002 0.000 1.438 298 I CB -0.285 37.713 38.000 -0.004 0.000 1.085 298 I HN -0.042 nan 8.210 nan 0.000 0.427 299 R N 0.000 120.501 120.500 0.002 0.000 2.786 299 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 299 R CA 0.000 56.102 56.100 0.003 0.000 0.921 299 R CB 0.000 30.302 30.300 0.003 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535