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 1u7w_1_A DATA FIRST_RESID 183 DATA SEQUENCE VNDLKHLNIM ITAGPTREPL DPVRYISDHS SGKMGFAIAA AAARRGANVT DATA SEQUENCE LVSGPVSLPT PPFVKRVDVM TALEMEAAVN ASVQQQNIFI GCAAVADYRA DATA SEQUENCE ATVAPEKXXX XXXXXDELTI KMVKNPDIVA GVAALKDHRP YVVGFAAETN DATA SEQUENCE NVEEYARQKR IRKNLDLICA NDVXXXXXXX XXXXXXLHLF WQDGDKVLPL DATA SEQUENCE ERKELLGQLL LDEIVTRYDE KNR 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 183 V HA 0.000 nan 4.120 nan 0.000 0.244 183 V C 0.000 176.080 176.094 -0.023 0.000 1.182 183 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 183 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 184 N N 4.975 123.654 118.700 -0.035 0.000 2.470 184 N HA 0.502 5.242 4.740 -0.000 0.000 0.268 184 N C 0.235 175.736 175.510 -0.016 0.000 1.136 184 N CA 0.385 53.408 53.050 -0.046 0.000 0.961 184 N CB 1.223 39.666 38.487 -0.073 0.000 1.067 184 N HN 0.886 nan 8.380 nan 0.000 0.468 185 D N 1.080 121.475 120.400 -0.008 0.000 2.453 185 D HA -0.011 4.629 4.640 -0.000 0.000 0.256 185 D C 0.366 176.706 176.300 0.067 0.000 1.152 185 D CA 0.127 54.151 54.000 0.040 0.000 0.818 185 D CB -0.273 40.547 40.800 0.034 0.000 1.259 185 D HN 0.338 nan 8.370 nan 0.000 0.531 186 L N 0.580 121.765 121.223 -0.064 0.000 2.872 186 L HA 0.340 4.680 4.340 -0.000 0.000 0.245 186 L C 1.099 177.731 176.870 -0.397 0.000 1.211 186 L CA -0.237 54.439 54.840 -0.272 0.000 1.013 186 L CB 0.268 42.207 42.059 -0.200 0.000 1.326 186 L HN -0.225 nan 8.230 nan 0.000 0.525 187 K N -0.228 120.072 120.400 -0.167 0.000 2.362 187 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 187 K C 1.708 178.265 176.600 -0.072 0.000 1.045 187 K CA 1.156 57.394 56.287 -0.081 0.000 0.936 187 K CB -0.308 32.204 32.500 0.021 0.000 0.747 187 K HN 0.526 nan 8.250 nan 0.000 0.467 188 H N -0.896 118.163 119.070 -0.018 0.000 2.622 188 H HA 0.208 4.764 4.556 -0.000 0.000 0.269 188 H C 0.242 175.567 175.328 -0.006 0.000 0.977 188 H CA -0.319 55.725 56.048 -0.006 0.000 1.179 188 H CB -0.189 29.577 29.762 0.007 0.000 1.458 188 H HN 0.046 nan 8.280 nan 0.000 0.531 189 L N 2.421 123.385 121.223 -0.431 0.000 2.349 189 L HA 0.159 4.498 4.340 -0.000 0.000 0.275 189 L C -0.298 176.479 176.870 -0.155 0.000 1.115 189 L CA -0.339 54.347 54.840 -0.257 0.000 0.820 189 L CB 0.626 42.490 42.059 -0.325 0.000 1.135 189 L HN 0.033 nan 8.230 nan 0.000 0.445 190 N N 4.283 122.921 118.700 -0.103 0.000 2.444 190 N HA 0.539 5.279 4.740 -0.000 0.000 0.262 190 N C -0.949 174.514 175.510 -0.078 0.000 0.974 190 N CA -0.196 52.815 53.050 -0.066 0.000 0.933 190 N CB 1.280 39.754 38.487 -0.021 0.000 1.137 190 N HN 0.361 nan 8.380 nan 0.000 0.498 191 I N 1.587 122.108 120.570 -0.081 0.000 2.436 191 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 191 I C -0.329 175.746 176.117 -0.071 0.000 1.010 191 I CA -0.644 60.605 61.300 -0.084 0.000 1.098 191 I CB 1.956 39.888 38.000 -0.114 0.000 1.266 191 I HN 0.246 nan 8.210 nan 0.000 0.434 192 M N 7.296 126.864 119.600 -0.052 0.000 2.336 192 M HA 0.636 5.116 4.480 -0.000 0.000 0.342 192 M C -1.596 174.550 176.300 -0.257 0.000 1.128 192 M CA -0.361 54.900 55.300 -0.065 0.000 1.016 192 M CB 1.661 34.331 32.600 0.117 0.000 1.665 192 M HN 0.504 nan 8.290 nan 0.000 0.445 193 I N 3.264 123.672 120.570 -0.271 0.000 2.582 193 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 193 I C -0.249 175.680 176.117 -0.313 0.000 1.066 193 I CA -0.797 60.280 61.300 -0.372 0.000 1.053 193 I CB 2.618 40.448 38.000 -0.283 0.000 1.241 193 I HN 0.681 nan 8.210 nan 0.000 0.421 194 T N 2.182 116.531 114.554 -0.343 0.000 2.895 194 T HA 0.917 5.267 4.350 -0.000 0.000 0.283 194 T C -0.487 174.127 174.700 -0.144 0.000 1.014 194 T CA -0.681 61.319 62.100 -0.166 0.000 1.037 194 T CB 2.156 70.990 68.868 -0.058 0.000 1.006 194 T HN 0.820 nan 8.240 nan 0.000 0.468 195 A N 0.907 123.693 122.820 -0.056 0.000 2.606 195 A HA 0.976 5.296 4.320 -0.000 0.000 0.293 195 A C 0.318 177.947 177.584 0.075 0.000 1.082 195 A CA -0.176 51.867 52.037 0.009 0.000 0.685 195 A CB 0.988 20.045 19.000 0.095 0.000 1.284 195 A HN 2.441 nan 8.150 nan 0.000 0.408 196 G N 0.208 109.045 108.800 0.061 0.000 2.796 196 G HA2 0.104 4.064 3.960 -0.000 0.000 0.571 196 G HA3 0.104 4.064 3.960 -0.000 0.000 0.571 196 G C -3.108 171.805 174.900 0.021 0.000 1.370 196 G CA -0.140 44.986 45.100 0.042 0.000 0.856 196 G HN 1.027 nan 8.290 nan 0.000 0.538 197 P HA 0.585 nan 4.420 nan 0.000 0.286 197 P C -0.193 177.106 177.300 -0.002 0.000 1.292 197 P CA 0.151 63.258 63.100 0.012 0.000 0.842 197 P CB 1.852 33.562 31.700 0.017 0.000 1.207 198 T N -2.055 112.498 114.554 -0.002 0.000 2.908 198 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 198 T C -0.189 174.496 174.700 -0.025 0.000 1.034 198 T CA -0.981 61.108 62.100 -0.017 0.000 1.010 198 T CB 1.392 70.258 68.868 -0.004 0.000 1.068 198 T HN 0.287 nan 8.240 nan 0.000 0.481 199 R N 1.565 122.024 120.500 -0.069 0.000 2.393 199 R HA 0.410 4.750 4.340 -0.000 0.000 0.315 199 R C -0.829 175.463 176.300 -0.014 0.000 0.952 199 R CA -0.843 55.206 56.100 -0.085 0.000 0.842 199 R CB 1.369 31.440 30.300 -0.382 0.000 1.163 199 R HN 0.594 nan 8.270 nan 0.000 0.450 200 E N 4.878 125.120 120.200 0.070 0.000 2.035 200 E HA 0.201 4.551 4.350 -0.000 0.000 0.271 200 E C -2.207 174.461 176.600 0.112 0.000 0.953 200 E CA -2.349 54.095 56.400 0.072 0.000 0.777 200 E CB 1.022 30.769 29.700 0.077 0.000 1.104 200 E HN 0.338 nan 8.360 nan 0.000 0.408 201 P HA 0.106 nan 4.420 nan 0.000 0.272 201 P C 0.276 177.624 177.300 0.079 0.000 1.223 201 P CA -0.169 62.995 63.100 0.107 0.000 0.784 201 P CB 1.269 33.007 31.700 0.063 0.000 0.923 202 L N 0.374 121.642 121.223 0.075 0.000 2.858 202 L HA 0.249 4.589 4.340 -0.000 0.000 0.251 202 L C 0.266 177.157 176.870 0.034 0.000 1.149 202 L CA 0.146 55.012 54.840 0.044 0.000 0.955 202 L CB -0.084 41.992 42.059 0.029 0.000 1.289 202 L HN 0.539 nan 8.230 nan 0.000 0.542 203 D N -4.390 116.036 120.400 0.044 0.000 2.943 203 D HA 0.017 4.657 4.640 -0.000 0.000 0.331 203 D C -2.523 173.803 176.300 0.042 0.000 1.375 203 D CA -0.834 53.187 54.000 0.034 0.000 0.746 203 D CB 0.218 41.032 40.800 0.024 0.000 1.322 203 D HN -0.391 nan 8.370 nan 0.000 0.454 204 P HA -0.053 nan 4.420 nan 0.000 0.223 204 P C 1.196 178.527 177.300 0.051 0.000 1.144 204 P CA 1.726 64.846 63.100 0.035 0.000 0.783 204 P CB 0.145 31.858 31.700 0.023 0.000 0.771 205 V N -4.956 114.992 119.914 0.057 0.000 2.996 205 V HA 0.247 4.367 4.120 -0.000 0.000 0.235 205 V C 0.750 176.907 176.094 0.105 0.000 1.205 205 V CA -0.024 62.320 62.300 0.074 0.000 1.225 205 V CB -0.383 31.464 31.823 0.041 0.000 0.995 205 V HN -0.211 nan 8.190 nan 0.000 0.484 206 R N 1.464 122.000 120.500 0.061 0.000 2.390 206 R HA 0.587 4.927 4.340 -0.000 0.000 0.291 206 R C -0.922 175.439 176.300 0.103 0.000 1.070 206 R CA -0.115 55.993 56.100 0.014 0.000 1.014 206 R CB 0.851 31.134 30.300 -0.028 0.000 1.007 206 R HN 0.731 nan 8.270 nan 0.000 0.466 207 Y N -0.487 119.809 120.300 -0.007 0.000 2.615 207 Y HA 0.638 5.188 4.550 -0.000 0.000 0.341 207 Y C -1.045 174.847 175.900 -0.013 0.000 1.089 207 Y CA -1.477 56.618 58.100 -0.007 0.000 1.049 207 Y CB 1.217 39.673 38.460 -0.007 0.000 1.296 207 Y HN 0.491 nan 8.280 nan 0.000 0.470 208 I N 1.821 122.524 120.570 0.221 0.000 2.648 208 I HA 0.764 4.934 4.170 -0.000 0.000 0.304 208 I C -0.631 175.620 176.117 0.225 0.000 1.009 208 I CA -0.392 60.974 61.300 0.109 0.000 1.114 208 I CB 1.869 39.910 38.000 0.068 0.000 1.293 208 I HN 0.871 nan 8.210 nan 0.000 0.449 209 S N 3.762 119.533 115.700 0.118 0.000 2.627 209 S HA 0.367 4.837 4.470 -0.000 0.000 0.268 209 S C -1.944 172.647 174.600 -0.014 0.000 1.130 209 S CA -0.727 57.536 58.200 0.104 0.000 0.819 209 S CB 1.435 64.775 63.200 0.234 0.000 1.100 209 S HN 0.653 nan 8.310 nan 0.000 0.465 210 D N 1.192 121.584 120.400 -0.014 0.000 2.326 210 D HA 0.443 5.083 4.640 -0.000 0.000 0.251 210 D C -0.665 175.606 176.300 -0.048 0.000 1.023 210 D CA -0.130 53.843 54.000 -0.044 0.000 0.966 210 D CB 0.481 41.293 40.800 0.020 0.000 1.156 210 D HN 0.476 nan 8.370 nan 0.000 0.494 211 H N 0.314 119.411 119.070 0.044 0.000 2.690 211 H HA 0.468 5.024 4.556 -0.000 0.000 0.314 211 H C -0.351 174.993 175.328 0.026 0.000 1.069 211 H CA 0.230 56.299 56.048 0.036 0.000 1.436 211 H CB 0.981 30.761 29.762 0.030 0.000 1.462 211 H HN 0.080 nan 8.280 nan 0.000 0.511 212 S N 1.137 116.921 115.700 0.139 0.000 2.583 212 S HA 0.109 4.579 4.470 -0.000 0.000 0.294 212 S C 0.519 175.138 174.600 0.032 0.000 1.121 212 S CA -0.255 57.986 58.200 0.067 0.000 0.910 212 S CB 0.727 63.953 63.200 0.042 0.000 1.102 212 S HN 0.654 nan 8.310 nan 0.000 0.451 213 S N 2.461 118.161 115.700 0.000 0.000 2.511 213 S HA 0.433 4.903 4.470 -0.000 0.000 0.214 213 S C 1.510 176.050 174.600 -0.099 0.000 0.997 213 S CA 0.760 58.933 58.200 -0.045 0.000 0.908 213 S CB 0.291 63.462 63.200 -0.049 0.000 0.803 213 S HN 2.322 nan 8.310 nan 0.000 0.504 214 G N 1.441 110.210 108.800 -0.052 0.000 2.159 214 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.256 214 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.256 214 G C 0.753 175.657 174.900 0.006 0.000 0.977 214 G CA 0.596 45.685 45.100 -0.019 0.000 0.652 214 G HN 0.493 nan 8.290 nan 0.000 0.531 215 K N -0.703 119.674 120.400 -0.038 0.000 1.991 215 K HA 0.073 4.393 4.320 -0.000 0.000 0.212 215 K C 2.505 179.131 176.600 0.042 0.000 1.049 215 K CA 2.211 58.494 56.287 -0.007 0.000 0.932 215 K CB -0.310 32.179 32.500 -0.018 0.000 0.717 215 K HN 0.397 nan 8.250 nan 0.000 0.441 216 M N 0.235 119.836 119.600 0.001 0.000 2.073 216 M HA -0.122 4.358 4.480 -0.000 0.000 0.258 216 M C 1.904 178.173 176.300 -0.053 0.000 1.070 216 M CA 2.306 57.586 55.300 -0.033 0.000 1.103 216 M CB -1.003 31.530 32.600 -0.112 0.000 1.321 216 M HN 0.240 nan 8.290 nan 0.000 0.405 217 G N -1.011 107.753 108.800 -0.061 0.000 2.459 217 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 217 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 217 G C 1.314 176.219 174.900 0.009 0.000 1.183 217 G CA 1.034 46.096 45.100 -0.063 0.000 0.776 217 G HN 0.486 nan 8.290 nan 0.000 0.552 218 F N 1.833 121.730 119.950 -0.087 0.000 2.171 218 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 218 F C 3.011 178.783 175.800 -0.046 0.000 1.090 218 F CA 0.747 58.710 58.000 -0.061 0.000 1.293 218 F CB -0.498 38.473 39.000 -0.048 0.000 1.013 218 F HN 0.251 nan 8.300 nan 0.000 0.486 219 A N -0.041 122.856 122.820 0.129 0.000 1.969 219 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 219 A C 2.237 179.836 177.584 0.025 0.000 1.169 219 A CA 1.404 53.481 52.037 0.067 0.000 0.635 219 A CB -0.970 18.065 19.000 0.058 0.000 0.810 219 A HN 0.389 nan 8.150 nan 0.000 0.445 220 I N -0.511 120.058 120.570 -0.002 0.000 2.439 220 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 220 I C 2.875 178.963 176.117 -0.048 0.000 1.139 220 I CA 0.741 62.032 61.300 -0.015 0.000 1.438 220 I CB -0.264 37.723 38.000 -0.022 0.000 1.085 220 I HN 0.344 nan 8.210 nan 0.000 0.427 221 A N 1.071 123.838 122.820 -0.089 0.000 1.855 221 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 221 A C 2.593 180.137 177.584 -0.066 0.000 1.191 221 A CA 1.844 53.806 52.037 -0.125 0.000 0.613 221 A CB -0.969 17.884 19.000 -0.244 0.000 0.829 221 A HN 0.382 nan 8.150 nan 0.000 0.442 222 A N -0.013 122.787 122.820 -0.033 0.000 1.873 222 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 222 A C 2.550 180.146 177.584 0.019 0.000 1.193 222 A CA 2.715 54.760 52.037 0.013 0.000 0.629 222 A CB -1.269 17.755 19.000 0.040 0.000 0.826 222 A HN 1.237 nan 8.150 nan 0.000 0.447 223 A N -0.542 122.285 122.820 0.011 0.000 1.978 223 A HA 0.128 4.448 4.320 -0.000 0.000 0.220 223 A C 2.439 180.019 177.584 -0.006 0.000 1.170 223 A CA 2.224 54.266 52.037 0.010 0.000 0.636 223 A CB -0.878 18.129 19.000 0.011 0.000 0.810 223 A HN 1.147 nan 8.150 nan 0.000 0.448 224 A N -0.527 122.280 122.820 -0.022 0.000 1.968 224 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 224 A C 2.422 179.982 177.584 -0.039 0.000 1.169 224 A CA 1.606 53.618 52.037 -0.043 0.000 0.638 224 A CB -0.750 18.212 19.000 -0.064 0.000 0.812 224 A HN 0.939 nan 8.150 nan 0.000 0.446 225 A N -0.073 122.741 122.820 -0.010 0.000 1.897 225 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 225 A C 2.216 179.809 177.584 0.015 0.000 1.181 225 A CA 1.270 53.320 52.037 0.022 0.000 0.620 225 A CB -0.450 18.613 19.000 0.104 0.000 0.821 225 A HN 0.499 nan 8.150 nan 0.000 0.443 226 R N -0.426 120.096 120.500 0.037 0.000 2.094 226 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 226 R C 1.851 178.135 176.300 -0.026 0.000 1.137 226 R CA 1.739 57.856 56.100 0.027 0.000 0.943 226 R CB -0.301 30.020 30.300 0.035 0.000 0.850 226 R HN 0.432 nan 8.270 nan 0.000 0.433 227 R N -0.304 120.177 120.500 -0.031 0.000 2.343 227 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 227 R C 0.964 177.220 176.300 -0.073 0.000 1.023 227 R CA 0.524 56.597 56.100 -0.045 0.000 1.084 227 R CB 0.232 30.510 30.300 -0.037 0.000 0.956 227 R HN 0.535 nan 8.270 nan 0.000 0.478 228 G N -0.016 108.725 108.800 -0.098 0.000 2.176 228 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 228 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 228 G C 0.424 175.247 174.900 -0.129 0.000 0.979 228 G CA -0.017 45.007 45.100 -0.128 0.000 0.641 228 G HN 0.551 nan 8.290 nan 0.000 0.530 229 A N -0.175 122.571 122.820 -0.123 0.000 2.433 229 A HA 0.480 4.800 4.320 -0.000 0.000 0.250 229 A C 0.763 178.286 177.584 -0.101 0.000 1.113 229 A CA 0.734 52.688 52.037 -0.137 0.000 0.794 229 A CB 0.157 19.078 19.000 -0.131 0.000 1.067 229 A HN 0.632 nan 8.150 nan 0.000 0.510 230 N N 0.673 119.316 118.700 -0.095 0.000 2.936 230 N HA 0.342 5.082 4.740 -0.000 0.000 0.243 230 N C -1.035 174.442 175.510 -0.056 0.000 1.149 230 N CA -0.206 52.808 53.050 -0.060 0.000 0.914 230 N CB 0.572 39.029 38.487 -0.050 0.000 1.179 230 N HN 0.334 nan 8.380 nan 0.000 0.502 231 V N 1.961 121.843 119.914 -0.052 0.000 2.583 231 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 231 V C 0.654 176.708 176.094 -0.067 0.000 1.051 231 V CA -0.167 62.092 62.300 -0.068 0.000 1.010 231 V CB 1.312 33.087 31.823 -0.080 0.000 0.988 231 V HN 0.395 nan 8.190 nan 0.000 0.478 232 T N 5.949 120.455 114.554 -0.079 0.000 2.815 232 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 232 T C -0.745 173.885 174.700 -0.117 0.000 1.000 232 T CA -0.258 61.798 62.100 -0.074 0.000 0.958 232 T CB 1.196 70.041 68.868 -0.037 0.000 0.944 232 T HN 0.446 nan 8.240 nan 0.000 0.442 233 L N 5.581 126.712 121.223 -0.152 0.000 2.276 233 L HA 0.602 4.942 4.340 -0.000 0.000 0.286 233 L C -0.802 175.974 176.870 -0.156 0.000 1.024 233 L CA -0.491 54.213 54.840 -0.226 0.000 0.826 233 L CB 0.912 42.739 42.059 -0.387 0.000 1.211 233 L HN 0.423 nan 8.230 nan 0.000 0.422 234 V N 4.299 124.144 119.914 -0.115 0.000 2.348 234 V HA 0.481 4.601 4.120 -0.000 0.000 0.270 234 V C 0.295 176.368 176.094 -0.035 0.000 1.037 234 V CA -0.295 61.976 62.300 -0.048 0.000 0.872 234 V CB 0.929 32.751 31.823 -0.002 0.000 1.002 234 V HN 0.831 nan 8.190 nan 0.000 0.464 235 S N 3.921 119.624 115.700 0.005 0.000 2.454 235 S HA 0.759 5.229 4.470 -0.000 0.000 0.306 235 S C 0.445 175.085 174.600 0.066 0.000 1.100 235 S CA -0.070 58.179 58.200 0.083 0.000 1.087 235 S CB 1.413 64.748 63.200 0.226 0.000 1.019 235 S HN 0.956 nan 8.310 nan 0.000 0.480 236 G N 3.324 112.158 108.800 0.057 0.000 2.588 236 G HA2 0.436 4.396 3.960 -0.000 0.000 0.278 236 G HA3 0.436 4.396 3.960 -0.000 0.000 0.278 236 G C -2.692 172.215 174.900 0.011 0.000 1.307 236 G CA -1.330 43.781 45.100 0.018 0.000 1.016 236 G HN 0.602 nan 8.290 nan 0.000 0.503 237 P HA 0.235 nan 4.420 nan 0.000 0.271 237 P C -0.275 176.995 177.300 -0.049 0.000 1.233 237 P CA 0.176 63.248 63.100 -0.047 0.000 0.764 237 P CB 0.947 32.591 31.700 -0.094 0.000 0.825 238 V N 0.433 120.311 119.914 -0.061 0.000 3.159 238 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 238 V C 0.079 176.089 176.094 -0.140 0.000 1.190 238 V CA -0.867 61.360 62.300 -0.122 0.000 1.037 238 V CB 1.920 33.604 31.823 -0.231 0.000 1.060 238 V HN 0.271 nan 8.190 nan 0.000 0.437 239 S N 2.505 118.109 115.700 -0.160 0.000 2.489 239 S HA 0.610 5.080 4.470 -0.000 0.000 0.237 239 S C -0.278 174.212 174.600 -0.183 0.000 1.220 239 S CA -0.311 57.810 58.200 -0.133 0.000 1.231 239 S CB -0.960 62.187 63.200 -0.088 0.000 0.900 239 S HN 0.547 nan 8.310 nan 0.000 0.492 240 L N 2.317 123.368 121.223 -0.286 0.000 2.341 240 L HA 0.613 4.953 4.340 -0.000 0.000 0.267 240 L C -2.213 174.561 176.870 -0.161 0.000 1.009 240 L CA -2.373 52.270 54.840 -0.327 0.000 0.819 240 L CB 1.564 43.187 42.059 -0.727 0.000 1.323 240 L HN 0.081 nan 8.230 nan 0.000 0.425 241 P HA 0.145 nan 4.420 nan 0.000 0.279 241 P C -0.747 176.657 177.300 0.172 0.000 1.239 241 P CA -0.366 62.757 63.100 0.038 0.000 0.789 241 P CB 0.894 32.600 31.700 0.011 0.000 0.933 242 T N 4.994 119.644 114.554 0.160 0.000 2.853 242 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 242 T C -1.954 172.790 174.700 0.072 0.000 0.978 242 T CA -0.335 61.860 62.100 0.158 0.000 1.152 242 T CB -0.595 68.309 68.868 0.059 0.000 0.914 242 T HN 0.372 nan 8.240 nan 0.000 0.539 243 P HA 0.198 nan 4.420 nan 0.000 0.270 243 P C -2.488 174.786 177.300 -0.044 0.000 1.223 243 P CA -1.288 61.824 63.100 0.020 0.000 0.785 243 P CB -0.321 31.387 31.700 0.013 0.000 0.923 244 P HA 0.076 nan 4.420 nan 0.000 0.267 244 P C -0.581 176.625 177.300 -0.157 0.000 1.205 244 P CA 0.374 63.300 63.100 -0.290 0.000 0.765 244 P CB -0.228 31.280 31.700 -0.321 0.000 0.828 245 F N -0.154 119.784 119.950 -0.021 0.000 2.926 245 F HA -0.181 4.346 4.527 -0.000 0.000 0.288 245 F C -0.052 175.721 175.800 -0.044 0.000 0.756 245 F CA 0.167 58.150 58.000 -0.029 0.000 1.292 245 F CB -2.318 36.666 39.000 -0.027 0.000 1.482 245 F HN 0.025 nan 8.300 nan 0.000 0.400 246 V N 0.377 120.322 119.914 0.052 0.000 2.459 246 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 246 V C 0.445 176.521 176.094 -0.031 0.000 1.029 246 V CA -1.405 60.890 62.300 -0.008 0.000 0.874 246 V CB 2.099 33.878 31.823 -0.074 0.000 0.985 246 V HN 0.063 nan 8.190 nan 0.000 0.438 247 K N 4.073 124.454 120.400 -0.032 0.000 2.339 247 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 247 K C -0.085 176.479 176.600 -0.060 0.000 1.050 247 K CA -0.149 56.119 56.287 -0.032 0.000 0.956 247 K CB 0.866 33.353 32.500 -0.022 0.000 0.990 247 K HN 0.556 nan 8.250 nan 0.000 0.475 248 R N 2.369 122.839 120.500 -0.050 0.000 2.562 248 R HA 0.429 4.769 4.340 -0.000 0.000 0.298 248 R C -1.428 174.853 176.300 -0.030 0.000 0.961 248 R CA -0.662 55.403 56.100 -0.059 0.000 0.881 248 R CB 1.183 31.458 30.300 -0.041 0.000 1.159 248 R HN 0.361 nan 8.270 nan 0.000 0.450 249 V N 4.440 124.336 119.914 -0.030 0.000 2.443 249 V HA 0.259 4.379 4.120 -0.000 0.000 0.293 249 V C -0.818 175.276 176.094 -0.000 0.000 1.021 249 V CA -0.923 61.370 62.300 -0.012 0.000 0.848 249 V CB 1.660 33.477 31.823 -0.011 0.000 0.998 249 V HN 0.803 nan 8.190 nan 0.000 0.424 250 D N 4.052 124.457 120.400 0.009 0.000 2.225 250 D HA 0.556 5.196 4.640 -0.000 0.000 0.248 250 D C -0.125 176.179 176.300 0.006 0.000 1.096 250 D CA 0.087 54.097 54.000 0.016 0.000 0.863 250 D CB 2.610 43.421 40.800 0.018 0.000 1.156 250 D HN 0.488 nan 8.370 nan 0.000 0.450 251 V N -1.062 118.855 119.914 0.005 0.000 3.040 251 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 251 V C 0.455 176.539 176.094 -0.016 0.000 1.115 251 V CA -0.887 61.410 62.300 -0.004 0.000 0.998 251 V CB 2.519 34.343 31.823 0.002 0.000 1.042 251 V HN 0.335 nan 8.190 nan 0.000 0.433 252 M N 1.270 120.854 119.600 -0.026 0.000 2.800 252 M HA 0.214 4.694 4.480 -0.000 0.000 0.257 252 M C 0.996 177.270 176.300 -0.043 0.000 1.309 252 M CA 1.267 56.538 55.300 -0.049 0.000 1.202 252 M CB 0.118 32.682 32.600 -0.060 0.000 1.273 252 M HN 1.024 nan 8.290 nan 0.000 0.528 253 T N -2.278 112.261 114.554 -0.024 0.000 2.949 253 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 253 T C 1.113 175.811 174.700 -0.005 0.000 1.034 253 T CA -0.197 61.895 62.100 -0.014 0.000 1.018 253 T CB 2.209 71.073 68.868 -0.007 0.000 1.135 253 T HN 0.108 nan 8.240 nan 0.000 0.532 254 A N 0.482 123.302 122.820 -0.001 0.000 1.902 254 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 254 A C 2.339 179.923 177.584 -0.001 0.000 1.181 254 A CA 1.289 53.326 52.037 -0.000 0.000 0.623 254 A CB -1.240 17.756 19.000 -0.007 0.000 0.818 254 A HN 0.832 nan 8.150 nan 0.000 0.443 255 L N -0.711 120.511 121.223 -0.002 0.000 2.012 255 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 255 L C 2.666 179.535 176.870 -0.002 0.000 1.073 255 L CA 1.936 56.774 54.840 -0.003 0.000 0.748 255 L CB -0.647 41.411 42.059 -0.002 0.000 0.891 255 L HN 0.508 nan 8.230 nan 0.000 0.431 256 E N -0.454 119.745 120.200 -0.001 0.000 2.106 256 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 256 E C 2.169 178.772 176.600 0.005 0.000 0.984 256 E CA 1.221 57.621 56.400 -0.000 0.000 0.806 256 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 256 E HN 0.430 nan 8.360 nan 0.000 0.458 257 M N 1.066 120.671 119.600 0.009 0.000 2.117 257 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 257 M C 2.308 178.624 176.300 0.027 0.000 1.065 257 M CA 1.614 56.927 55.300 0.022 0.000 1.114 257 M CB 0.030 32.646 32.600 0.027 0.000 1.361 257 M HN 0.005 nan 8.290 nan 0.000 0.408 258 E N -0.068 120.141 120.200 0.014 0.000 2.077 258 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 258 E C 1.782 178.380 176.600 -0.002 0.000 0.989 258 E CA 1.353 57.755 56.400 0.003 0.000 0.800 258 E CB -0.088 29.606 29.700 -0.009 0.000 0.746 258 E HN 0.644 nan 8.360 nan 0.000 0.452 259 A N 1.372 124.192 122.820 -0.001 0.000 1.858 259 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 259 A C 2.442 180.027 177.584 0.002 0.000 1.190 259 A CA 1.896 53.931 52.037 -0.003 0.000 0.617 259 A CB -0.870 18.129 19.000 -0.003 0.000 0.827 259 A HN 0.412 nan 8.150 nan 0.000 0.443 260 A N -0.616 122.210 122.820 0.010 0.000 1.908 260 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 260 A C 2.243 179.843 177.584 0.027 0.000 1.181 260 A CA 1.941 53.986 52.037 0.015 0.000 0.627 260 A CB -0.941 18.069 19.000 0.016 0.000 0.818 260 A HN 0.407 nan 8.150 nan 0.000 0.445 261 V N 0.743 120.682 119.914 0.042 0.000 2.358 261 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 261 V C 2.229 178.330 176.094 0.012 0.000 1.047 261 V CA 2.103 64.443 62.300 0.066 0.000 1.035 261 V CB -0.960 30.921 31.823 0.097 0.000 0.658 261 V HN 0.540 nan 8.190 nan 0.000 0.452 262 N N 0.652 119.344 118.700 -0.014 0.000 2.244 262 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 262 N C 1.860 177.358 175.510 -0.021 0.000 1.016 262 N CA 1.469 54.500 53.050 -0.032 0.000 0.866 262 N CB -0.557 37.910 38.487 -0.034 0.000 0.980 262 N HN 0.475 nan 8.380 nan 0.000 0.430 263 A N 0.270 123.084 122.820 -0.010 0.000 1.948 263 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 263 A C 1.993 179.570 177.584 -0.011 0.000 1.177 263 A CA 2.276 54.307 52.037 -0.010 0.000 0.636 263 A CB -0.352 18.645 19.000 -0.005 0.000 0.815 263 A HN 0.438 nan 8.150 nan 0.000 0.449 264 S N -2.600 113.100 115.700 -0.001 0.000 2.893 264 S HA 0.180 4.650 4.470 -0.000 0.000 0.258 264 S C 1.098 175.707 174.600 0.015 0.000 1.034 264 S CA 0.557 58.757 58.200 0.001 0.000 1.167 264 S CB -0.066 63.138 63.200 0.006 0.000 1.137 264 S HN 0.412 nan 8.310 nan 0.000 0.650 265 V N 2.699 122.624 119.914 0.017 0.000 2.469 265 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 265 V C 2.323 178.434 176.094 0.029 0.000 1.064 265 V CA 2.276 64.597 62.300 0.034 0.000 1.066 265 V CB -0.579 31.221 31.823 -0.038 0.000 0.667 265 V HN 0.654 nan 8.190 nan 0.000 0.461 266 Q N -0.671 119.130 119.800 0.002 0.000 2.439 266 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 266 Q C 1.600 177.611 176.000 0.019 0.000 0.978 266 Q CA 1.264 57.072 55.803 0.008 0.000 0.897 266 Q CB -0.143 28.554 28.738 -0.069 0.000 0.956 266 Q HN 0.730 nan 8.270 nan 0.000 0.483 267 Q N -0.106 119.703 119.800 0.016 0.000 2.220 267 Q HA 0.079 4.419 4.340 -0.000 0.000 0.205 267 Q C -0.130 175.897 176.000 0.045 0.000 0.865 267 Q CA -0.030 55.788 55.803 0.024 0.000 0.960 267 Q CB 0.718 29.458 28.738 0.003 0.000 1.097 267 Q HN 0.175 nan 8.270 nan 0.000 0.493 268 Q N -0.253 119.584 119.800 0.062 0.000 2.226 268 Q HA 0.267 4.607 4.340 -0.000 0.000 0.256 268 Q C 0.315 176.354 176.000 0.065 0.000 0.962 268 Q CA -0.255 55.582 55.803 0.057 0.000 0.887 268 Q CB 0.999 29.789 28.738 0.087 0.000 1.282 268 Q HN 0.126 nan 8.270 nan 0.000 0.449 269 N N 0.331 119.034 118.700 0.005 0.000 2.305 269 N HA 0.141 4.881 4.740 -0.000 0.000 0.179 269 N C 0.182 175.647 175.510 -0.074 0.000 1.019 269 N CA 0.773 53.802 53.050 -0.036 0.000 0.869 269 N CB 0.764 39.142 38.487 -0.183 0.000 1.000 269 N HN 0.466 nan 8.380 nan 0.000 0.431 270 I N -0.134 120.384 120.570 -0.087 0.000 2.689 270 I HA 0.321 4.491 4.170 -0.000 0.000 0.299 270 I C -1.436 174.755 176.117 0.123 0.000 1.059 270 I CA -0.931 60.379 61.300 0.017 0.000 1.055 270 I CB 2.692 40.621 38.000 -0.118 0.000 1.243 270 I HN -0.184 nan 8.210 nan 0.000 0.425 271 F N 6.620 126.584 119.950 0.024 0.000 2.539 271 F HA 0.660 5.187 4.527 -0.000 0.000 0.318 271 F C -1.397 174.418 175.800 0.025 0.000 1.135 271 F CA -0.476 57.530 58.000 0.009 0.000 0.915 271 F CB 1.167 40.170 39.000 0.004 0.000 1.176 271 F HN 0.165 nan 8.300 nan 0.000 0.440 272 I N 5.690 125.828 120.570 -0.721 0.000 2.411 272 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 272 I C 0.274 175.994 176.117 -0.662 0.000 1.012 272 I CA -0.893 60.158 61.300 -0.415 0.000 1.119 272 I CB 1.808 39.704 38.000 -0.173 0.000 1.261 272 I HN 0.857 nan 8.210 nan 0.000 0.448 273 G N 4.566 113.204 108.800 -0.269 0.000 2.807 273 G HA2 0.287 4.247 3.960 -0.000 0.000 0.316 273 G HA3 0.287 4.247 3.960 -0.000 0.000 0.316 273 G C 0.443 175.324 174.900 -0.032 0.000 0.900 273 G CA -0.277 44.769 45.100 -0.090 0.000 1.499 273 G HN 0.832 nan 8.290 nan 0.000 0.484 274 C N 2.000 121.151 119.300 -0.249 0.000 2.696 274 C HA 0.455 4.915 4.460 -0.000 0.000 0.264 274 C C 2.023 176.892 174.990 -0.202 0.000 1.288 274 C CA -0.133 58.618 59.018 -0.445 0.000 1.717 274 C CB -1.140 26.238 27.740 -0.603 0.000 1.893 274 C HN 0.808 nan 8.230 nan 0.000 0.577 275 A N 1.029 123.794 122.820 -0.092 0.000 2.498 275 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 275 A C 0.690 178.275 177.584 0.003 0.000 1.068 275 A CA 0.571 52.591 52.037 -0.028 0.000 0.766 275 A CB 0.139 19.141 19.000 0.003 0.000 1.003 275 A HN 0.679 nan 8.150 nan 0.000 0.497 276 A N 3.342 126.168 122.820 0.011 0.000 3.126 276 A HA 0.492 4.812 4.320 -0.000 0.000 0.268 276 A C 0.211 177.809 177.584 0.024 0.000 1.605 276 A CA -0.395 51.658 52.037 0.027 0.000 1.305 276 A CB -0.824 18.198 19.000 0.036 0.000 1.160 276 A HN 0.832 nan 8.150 nan 0.000 0.609 277 V N 1.569 121.497 119.914 0.023 0.000 2.599 277 V HA 0.194 4.314 4.120 -0.000 0.000 0.300 277 V C 1.220 177.318 176.094 0.006 0.000 1.034 277 V CA 0.284 62.593 62.300 0.014 0.000 1.115 277 V CB 0.367 32.198 31.823 0.015 0.000 0.934 277 V HN 0.839 nan 8.190 nan 0.000 0.485 278 A N 3.816 126.640 122.820 0.008 0.000 2.524 278 A HA 0.127 4.447 4.320 -0.000 0.000 0.250 278 A C 1.086 178.656 177.584 -0.024 0.000 1.078 278 A CA -0.308 51.738 52.037 0.015 0.000 0.761 278 A CB -0.117 18.904 19.000 0.035 0.000 1.012 278 A HN 0.905 nan 8.150 nan 0.000 0.500 279 D N 0.494 120.871 120.400 -0.038 0.000 2.264 279 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 279 D C -0.421 175.595 176.300 -0.472 0.000 0.966 279 D CA 1.823 55.691 54.000 -0.220 0.000 0.864 279 D CB 0.002 40.684 40.800 -0.197 0.000 0.933 279 D HN 0.653 nan 8.370 nan 0.000 0.499 280 Y N -1.071 119.232 120.300 0.005 0.000 2.562 280 Y HA 0.347 4.897 4.550 -0.000 0.000 0.345 280 Y C 0.271 176.176 175.900 0.009 0.000 1.045 280 Y CA -1.297 56.806 58.100 0.005 0.000 1.028 280 Y CB 1.624 40.085 38.460 0.002 0.000 1.297 280 Y HN -0.316 nan 8.280 nan 0.000 0.463 281 R N 0.977 121.587 120.500 0.182 0.000 2.888 281 R HA 0.964 5.304 4.340 -0.000 0.000 0.266 281 R C -1.119 175.238 176.300 0.093 0.000 1.020 281 R CA -1.246 54.919 56.100 0.108 0.000 0.963 281 R CB 1.610 31.949 30.300 0.065 0.000 1.197 281 R HN 0.694 nan 8.270 nan 0.000 0.481 282 A N 0.845 123.703 122.820 0.064 0.000 2.477 282 A HA 0.409 4.729 4.320 -0.000 0.000 0.246 282 A C 1.218 178.826 177.584 0.040 0.000 1.078 282 A CA 0.172 52.235 52.037 0.044 0.000 0.770 282 A CB 0.331 19.352 19.000 0.035 0.000 1.011 282 A HN 0.966 nan 8.150 nan 0.000 0.494 283 A N 2.321 125.160 122.820 0.032 0.000 2.019 283 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 283 A C 1.050 178.646 177.584 0.021 0.000 1.164 283 A CA 1.871 53.925 52.037 0.028 0.000 0.644 283 A CB -0.192 18.821 19.000 0.021 0.000 0.805 283 A HN 0.804 nan 8.150 nan 0.000 0.449 284 T N -0.662 113.903 114.554 0.018 0.000 3.071 284 T HA 0.458 4.808 4.350 -0.000 0.000 0.311 284 T C -1.019 173.691 174.700 0.016 0.000 1.042 284 T CA -0.451 61.658 62.100 0.015 0.000 1.028 284 T CB 1.866 70.740 68.868 0.011 0.000 1.068 284 T HN -0.072 nan 8.240 nan 0.000 0.451 285 V N 3.024 122.948 119.914 0.017 0.000 2.364 285 V HA 0.609 4.729 4.120 -0.000 0.000 0.272 285 V C 0.857 176.960 176.094 0.015 0.000 1.036 285 V CA -0.837 61.474 62.300 0.019 0.000 0.880 285 V CB 0.768 32.603 31.823 0.020 0.000 0.991 285 V HN 1.126 nan 8.190 nan 0.000 0.460 286 A N 8.532 131.361 122.820 0.015 0.000 2.483 286 A HA 0.371 4.691 4.320 -0.000 0.000 0.238 286 A C -0.482 177.109 177.584 0.012 0.000 1.070 286 A CA -0.620 51.424 52.037 0.012 0.000 0.770 286 A CB -0.008 18.998 19.000 0.011 0.000 1.008 286 A HN 0.725 nan 8.150 nan 0.000 0.497 287 P HA -0.002 nan 4.420 nan 0.000 0.218 287 P C 0.151 177.456 177.300 0.010 0.000 1.152 287 P CA 1.158 64.263 63.100 0.009 0.000 0.826 287 P CB 0.333 32.037 31.700 0.007 0.000 0.790 288 E N -1.717 118.489 120.200 0.009 0.000 2.446 288 E HA 0.328 4.678 4.350 -0.000 0.000 0.276 288 E C -0.477 176.129 176.600 0.010 0.000 0.969 288 E CA -0.979 55.427 56.400 0.010 0.000 0.800 288 E CB 1.865 31.569 29.700 0.007 0.000 1.341 288 E HN -0.208 nan 8.360 nan 0.000 0.460 299 E N 0.799 120.993 120.200 -0.010 0.000 2.446 299 E HA 0.835 5.185 4.350 -0.000 0.000 0.251 299 E C -0.591 176.001 176.600 -0.013 0.000 1.087 299 E CA -1.158 55.234 56.400 -0.012 0.000 0.937 299 E CB 2.052 31.745 29.700 -0.012 0.000 1.254 299 E HN 0.276 nan 8.360 nan 0.000 0.479 300 L N -0.102 121.112 121.223 -0.015 0.000 2.765 300 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 300 L C -1.840 175.019 176.870 -0.019 0.000 0.939 300 L CA -0.098 54.732 54.840 -0.016 0.000 0.949 300 L CB 2.219 44.269 42.059 -0.016 0.000 1.521 300 L HN 0.704 nan 8.230 nan 0.000 0.434 301 T N 2.126 116.668 114.554 -0.019 0.000 2.879 301 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 301 T C -0.462 174.225 174.700 -0.023 0.000 0.993 301 T CA -0.435 61.651 62.100 -0.023 0.000 0.975 301 T CB 1.226 70.080 68.868 -0.023 0.000 0.981 301 T HN 0.518 nan 8.240 nan 0.000 0.439 302 I N 2.414 122.967 120.570 -0.028 0.000 2.354 302 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 302 I C 0.150 176.247 176.117 -0.032 0.000 0.989 302 I CA -1.001 60.284 61.300 -0.025 0.000 1.188 302 I CB 1.865 39.851 38.000 -0.024 0.000 1.342 302 I HN 0.570 nan 8.210 nan 0.000 0.457 303 K N 7.262 127.649 120.400 -0.022 0.000 2.234 303 K HA 0.549 4.869 4.320 -0.000 0.000 0.282 303 K C -0.853 175.739 176.600 -0.014 0.000 1.039 303 K CA -0.344 55.928 56.287 -0.024 0.000 0.928 303 K CB 0.730 33.223 32.500 -0.012 0.000 1.039 303 K HN 0.455 nan 8.250 nan 0.000 0.470 304 M N 3.882 123.466 119.600 -0.025 0.000 2.591 304 M HA 0.366 4.846 4.480 -0.000 0.000 0.306 304 M C -0.819 175.523 176.300 0.071 0.000 1.190 304 M CA -1.183 54.127 55.300 0.016 0.000 0.889 304 M CB 1.465 34.043 32.600 -0.037 0.000 1.728 304 M HN 0.432 nan 8.290 nan 0.000 0.458 305 V N -0.519 119.483 119.914 0.146 0.000 2.680 305 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 305 V C -0.391 175.853 176.094 0.250 0.000 1.052 305 V CA -1.077 61.323 62.300 0.166 0.000 0.908 305 V CB 1.881 33.755 31.823 0.085 0.000 1.001 305 V HN 0.916 nan 8.190 nan 0.000 0.431 306 K N 3.281 123.814 120.400 0.222 0.000 2.350 306 K HA 0.272 4.592 4.320 -0.000 0.000 0.279 306 K C 0.211 176.758 176.600 -0.089 0.000 1.027 306 K CA 0.081 56.335 56.287 -0.055 0.000 0.969 306 K CB 0.331 32.719 32.500 -0.186 0.000 0.954 306 K HN 0.924 nan 8.250 nan 0.000 0.474 307 N N 3.386 121.991 118.700 -0.159 0.000 2.445 307 N HA 0.228 4.968 4.740 -0.000 0.000 0.264 307 N C -2.438 173.013 175.510 -0.098 0.000 1.227 307 N CA -1.404 51.590 53.050 -0.092 0.000 0.963 307 N CB 0.560 39.000 38.487 -0.079 0.000 1.188 307 N HN 0.509 nan 8.380 nan 0.000 0.491 308 P HA -0.013 nan 4.420 nan 0.000 0.271 308 P C -1.205 176.062 177.300 -0.056 0.000 1.216 308 P CA 0.056 63.124 63.100 -0.053 0.000 0.776 308 P CB 0.665 32.342 31.700 -0.037 0.000 0.881 309 D N 3.038 123.405 120.400 -0.055 0.000 2.422 309 D HA 0.100 4.739 4.640 -0.000 0.000 0.227 309 D C 1.417 177.695 176.300 -0.036 0.000 1.190 309 D CA -0.295 53.679 54.000 -0.044 0.000 0.905 309 D CB 0.151 40.924 40.800 -0.045 0.000 1.034 309 D HN 0.215 nan 8.370 nan 0.000 0.507 310 I N 3.016 123.574 120.570 -0.020 0.000 2.127 310 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 310 I C 2.441 178.512 176.117 -0.076 0.000 1.075 310 I CA 0.703 61.986 61.300 -0.028 0.000 1.334 310 I CB -0.138 37.881 38.000 0.033 0.000 1.040 310 I HN 0.294 nan 8.210 nan 0.000 0.405 311 V N 0.832 120.747 119.914 0.002 0.000 2.407 311 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 311 V C 2.560 178.613 176.094 -0.069 0.000 1.055 311 V CA 2.084 64.381 62.300 -0.004 0.000 1.049 311 V CB -0.306 31.613 31.823 0.160 0.000 0.662 311 V HN 0.461 nan 8.190 nan 0.000 0.455 312 A N -0.190 122.604 122.820 -0.044 0.000 1.929 312 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 312 A C 2.354 179.894 177.584 -0.073 0.000 1.176 312 A CA 1.630 53.639 52.037 -0.047 0.000 0.628 312 A CB -1.284 17.696 19.000 -0.033 0.000 0.816 312 A HN 0.609 nan 8.150 nan 0.000 0.444 313 G N -0.292 108.455 108.800 -0.087 0.000 2.446 313 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 313 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 313 G C 1.485 176.306 174.900 -0.132 0.000 1.168 313 G CA 1.367 46.410 45.100 -0.095 0.000 0.771 313 G HN 0.329 nan 8.290 nan 0.000 0.551 314 V N 1.325 121.106 119.914 -0.222 0.000 2.490 314 V HA -0.059 4.061 4.120 -0.000 0.000 0.250 314 V C 3.159 179.145 176.094 -0.181 0.000 1.061 314 V CA 1.847 63.971 62.300 -0.294 0.000 1.064 314 V CB -0.543 30.886 31.823 -0.656 0.000 0.670 314 V HN 0.480 nan 8.190 nan 0.000 0.461 315 A N -0.421 122.319 122.820 -0.134 0.000 2.123 315 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 315 A C 2.163 179.720 177.584 -0.046 0.000 1.152 315 A CA 1.146 53.139 52.037 -0.073 0.000 0.728 315 A CB -0.284 18.685 19.000 -0.052 0.000 0.814 315 A HN 0.524 nan 8.150 nan 0.000 0.464 316 A N -0.906 121.884 122.820 -0.050 0.000 2.251 316 A HA 0.431 4.751 4.320 -0.000 0.000 0.209 316 A C 0.568 178.137 177.584 -0.025 0.000 1.187 316 A CA -0.228 51.790 52.037 -0.032 0.000 0.823 316 A CB -0.319 18.662 19.000 -0.032 0.000 0.846 316 A HN 0.323 nan 8.150 nan 0.000 0.486 317 L N 0.802 122.006 121.223 -0.032 0.000 2.578 317 L HA -0.003 4.337 4.340 -0.000 0.000 0.279 317 L C 1.283 178.155 176.870 0.003 0.000 1.227 317 L CA 0.847 55.679 54.840 -0.014 0.000 0.900 317 L CB 0.268 42.318 42.059 -0.015 0.000 1.144 317 L HN 0.311 nan 8.230 nan 0.000 0.496 318 K N 1.498 121.906 120.400 0.012 0.000 2.244 318 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 318 K C -0.300 176.312 176.600 0.020 0.000 1.052 318 K CA 0.257 56.552 56.287 0.013 0.000 0.980 318 K CB 0.291 32.798 32.500 0.011 0.000 0.838 318 K HN 0.551 nan 8.250 nan 0.000 0.481 319 D N 1.176 121.611 120.400 0.059 0.000 2.274 319 D HA 0.161 4.801 4.640 -0.000 0.000 0.239 319 D C -0.865 175.570 176.300 0.225 0.000 1.104 319 D CA -0.159 53.922 54.000 0.134 0.000 0.840 319 D CB 0.655 41.596 40.800 0.235 0.000 1.100 319 D HN 0.113 nan 8.370 nan 0.000 0.477 320 H N -0.067 119.014 119.070 0.018 0.000 2.748 320 H HA -0.220 4.336 4.556 -0.000 0.000 0.322 320 H C 0.033 175.377 175.328 0.027 0.000 1.208 320 H CA 0.451 56.515 56.048 0.027 0.000 1.151 320 H CB -1.287 28.488 29.762 0.022 0.000 1.505 320 H HN 0.317 nan 8.280 nan 0.000 0.429 321 R N 2.391 122.937 120.500 0.077 0.000 2.370 321 R HA 0.205 4.545 4.340 -0.000 0.000 0.309 321 R C -2.028 174.331 176.300 0.098 0.000 1.059 321 R CA -1.257 54.880 56.100 0.062 0.000 0.981 321 R CB 0.656 30.978 30.300 0.036 0.000 0.972 321 R HN 0.215 nan 8.270 nan 0.000 0.437 322 P HA -0.016 nan 4.420 nan 0.000 0.277 322 P C -1.247 176.179 177.300 0.210 0.000 1.271 322 P CA -0.444 62.756 63.100 0.166 0.000 0.795 322 P CB 0.413 32.204 31.700 0.152 0.000 1.101 323 Y N 0.590 120.989 120.300 0.165 0.000 2.526 323 Y HA 0.231 4.781 4.550 -0.000 0.000 0.330 323 Y C -0.518 175.481 175.900 0.165 0.000 1.156 323 Y CA 0.131 58.345 58.100 0.190 0.000 1.419 323 Y CB 0.238 38.883 38.460 0.309 0.000 1.250 323 Y HN -0.002 nan 8.280 nan 0.000 0.540 324 V N 7.271 126.960 119.914 -0.374 0.000 2.459 324 V HA 0.485 4.604 4.120 -0.000 0.000 0.295 324 V C -0.718 175.225 176.094 -0.252 0.000 1.029 324 V CA -0.947 61.260 62.300 -0.156 0.000 0.874 324 V CB 1.342 33.136 31.823 -0.048 0.000 0.985 324 V HN 0.590 nan 8.190 nan 0.000 0.438 325 V N 3.532 123.445 119.914 -0.002 0.000 2.540 325 V HA 0.899 5.019 4.120 -0.000 0.000 0.302 325 V C 0.556 176.744 176.094 0.157 0.000 1.035 325 V CA -0.128 62.189 62.300 0.029 0.000 0.873 325 V CB 1.725 33.604 31.823 0.094 0.000 0.992 325 V HN 0.998 nan 8.190 nan 0.000 0.428 326 G N 2.195 111.069 108.800 0.124 0.000 2.788 326 G HA2 0.828 4.788 3.960 -0.000 0.000 0.293 326 G HA3 0.828 4.788 3.960 -0.000 0.000 0.293 326 G C -1.821 173.195 174.900 0.193 0.000 1.305 326 G CA -0.491 44.743 45.100 0.224 0.000 1.005 326 G HN 0.330 nan 8.290 nan 0.000 0.496 327 F N -0.770 119.218 119.950 0.063 0.000 2.603 327 F HA 0.792 5.319 4.527 -0.000 0.000 0.317 327 F C 0.267 176.105 175.800 0.064 0.000 1.066 327 F CA -0.777 57.265 58.000 0.070 0.000 0.941 327 F CB 2.816 41.851 39.000 0.058 0.000 1.291 327 F HN 0.712 nan 8.300 nan 0.000 0.472 328 A N 1.347 124.284 122.820 0.194 0.000 2.480 328 A HA 0.772 5.092 4.320 -0.000 0.000 0.289 328 A C -1.724 175.943 177.584 0.138 0.000 1.044 328 A CA -0.452 51.666 52.037 0.134 0.000 0.761 328 A CB 0.733 19.776 19.000 0.073 0.000 1.289 328 A HN 1.106 nan 8.150 nan 0.000 0.401 329 A N 2.831 125.729 122.820 0.131 0.000 2.256 329 A HA 0.732 5.051 4.320 -0.000 0.000 0.317 329 A C -0.342 177.303 177.584 0.102 0.000 1.318 329 A CA -0.376 51.736 52.037 0.125 0.000 0.894 329 A CB 0.383 19.457 19.000 0.123 0.000 1.165 329 A HN 0.643 nan 8.150 nan 0.000 0.525 330 E N 1.524 121.793 120.200 0.115 0.000 2.207 330 E HA 0.389 4.739 4.350 -0.000 0.000 0.270 330 E C 0.721 177.394 176.600 0.122 0.000 0.927 330 E CA -0.162 56.318 56.400 0.133 0.000 0.799 330 E CB 1.649 31.466 29.700 0.195 0.000 1.172 330 E HN 0.683 nan 8.360 nan 0.000 0.404 331 T N -0.791 113.836 114.554 0.121 0.000 2.866 331 T HA -0.028 4.322 4.350 -0.000 0.000 0.250 331 T C 0.664 175.423 174.700 0.099 0.000 1.033 331 T CA 0.417 62.576 62.100 0.098 0.000 1.145 331 T CB -0.214 68.705 68.868 0.085 0.000 0.866 331 T HN 0.531 nan 8.240 nan 0.000 0.434 332 N N 0.599 119.377 118.700 0.130 0.000 2.292 332 N HA 0.409 5.149 4.740 -0.000 0.000 0.303 332 N C -1.324 174.226 175.510 0.067 0.000 1.140 332 N CA -1.023 52.081 53.050 0.090 0.000 0.788 332 N CB 0.674 39.209 38.487 0.080 0.000 1.361 332 N HN 0.012 nan 8.380 nan 0.000 0.489 333 N N -0.028 118.645 118.700 -0.044 0.000 2.614 333 N HA -0.146 4.594 4.740 -0.000 0.000 0.276 333 N C 0.267 175.721 175.510 -0.093 0.000 1.119 333 N CA 0.371 53.310 53.050 -0.184 0.000 0.742 333 N CB -0.770 37.397 38.487 -0.533 0.000 0.900 333 N HN 0.469 nan 8.380 nan 0.000 0.549 334 V N 1.235 121.149 119.914 -0.000 0.000 2.255 334 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 334 V C 2.163 178.233 176.094 -0.040 0.000 1.038 334 V CA 1.846 64.179 62.300 0.054 0.000 1.008 334 V CB -0.216 31.673 31.823 0.110 0.000 0.645 334 V HN 0.484 nan 8.190 nan 0.000 0.449 335 E N 0.341 120.489 120.200 -0.087 0.000 2.023 335 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 335 E C 2.224 178.603 176.600 -0.369 0.000 1.003 335 E CA 1.819 58.033 56.400 -0.311 0.000 0.809 335 E CB -0.271 29.345 29.700 -0.141 0.000 0.755 335 E HN 0.674 nan 8.360 nan 0.000 0.449 336 E N 0.176 120.221 120.200 -0.258 0.000 2.065 336 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 336 E C 2.026 178.531 176.600 -0.158 0.000 1.016 336 E CA 1.543 57.791 56.400 -0.252 0.000 0.818 336 E CB -0.322 29.183 29.700 -0.325 0.000 0.749 336 E HN 0.425 nan 8.360 nan 0.000 0.453 337 Y N 0.154 120.376 120.300 -0.129 0.000 2.224 337 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 337 Y C 2.549 178.367 175.900 -0.136 0.000 1.146 337 Y CA 0.186 58.225 58.100 -0.101 0.000 1.182 337 Y CB -0.030 38.397 38.460 -0.056 0.000 0.983 337 Y HN 0.111 nan 8.280 nan 0.000 0.524 338 A N 0.455 123.243 122.820 -0.054 0.000 1.872 338 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 338 A C 2.112 179.547 177.584 -0.248 0.000 1.187 338 A CA 1.235 53.174 52.037 -0.163 0.000 0.614 338 A CB -0.530 18.308 19.000 -0.270 0.000 0.826 338 A HN 0.341 nan 8.150 nan 0.000 0.442 339 R N -0.429 119.826 120.500 -0.407 0.000 2.105 339 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 339 R C 2.468 178.686 176.300 -0.137 0.000 1.135 339 R CA 1.765 57.672 56.100 -0.322 0.000 0.967 339 R CB -0.304 29.783 30.300 -0.355 0.000 0.861 339 R HN 0.701 nan 8.270 nan 0.000 0.442 340 Q N 0.252 120.002 119.800 -0.082 0.000 2.079 340 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 340 Q C 1.953 177.944 176.000 -0.015 0.000 0.974 340 Q CA 1.311 57.101 55.803 -0.022 0.000 0.840 340 Q CB -0.028 28.732 28.738 0.037 0.000 0.898 340 Q HN 0.268 nan 8.270 nan 0.000 0.430 341 K N 0.559 120.951 120.400 -0.014 0.000 2.097 341 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 341 K C 2.142 178.738 176.600 -0.007 0.000 1.049 341 K CA 0.879 57.160 56.287 -0.009 0.000 0.933 341 K CB -0.084 32.413 32.500 -0.005 0.000 0.717 341 K HN 0.069 nan 8.250 nan 0.000 0.442 342 R N 0.988 121.478 120.500 -0.018 0.000 2.070 342 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 342 R C 2.162 178.465 176.300 0.005 0.000 1.137 342 R CA 1.613 57.714 56.100 0.002 0.000 0.945 342 R CB -0.253 30.053 30.300 0.011 0.000 0.845 342 R HN 0.110 nan 8.270 nan 0.000 0.430 343 I N 0.071 120.638 120.570 -0.004 0.000 2.315 343 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 343 I C 2.533 178.649 176.117 -0.001 0.000 1.117 343 I CA 1.231 62.531 61.300 0.000 0.000 1.404 343 I CB -0.111 37.885 38.000 -0.006 0.000 1.071 343 I HN 0.134 nan 8.210 nan 0.000 0.419 344 R N 0.425 120.922 120.500 -0.004 0.000 2.090 344 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 344 R C 2.029 178.326 176.300 -0.005 0.000 1.110 344 R CA 1.005 57.103 56.100 -0.004 0.000 0.973 344 R CB -0.042 30.256 30.300 -0.004 0.000 0.869 344 R HN 0.068 nan 8.270 nan 0.000 0.440 345 K N 0.094 120.491 120.400 -0.004 0.000 2.365 345 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 345 K C -0.016 176.580 176.600 -0.007 0.000 1.042 345 K CA 0.285 56.569 56.287 -0.005 0.000 0.987 345 K CB -0.016 32.486 32.500 0.003 0.000 0.779 345 K HN 0.190 nan 8.250 nan 0.000 0.484 346 N N 0.752 119.451 118.700 -0.002 0.000 2.756 346 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 346 N C -1.132 174.374 175.510 -0.006 0.000 1.062 346 N CA -0.188 52.862 53.050 -0.000 0.000 0.696 346 N CB -0.983 37.502 38.487 -0.003 0.000 0.946 346 N HN 0.064 nan 8.380 nan 0.000 0.548 347 L N -0.134 121.087 121.223 -0.003 0.000 2.439 347 L HA 0.301 4.641 4.340 -0.000 0.000 0.259 347 L C 1.487 178.337 176.870 -0.033 0.000 1.129 347 L CA -0.805 54.021 54.840 -0.023 0.000 0.803 347 L CB 0.547 42.606 42.059 0.000 0.000 1.161 347 L HN 0.096 nan 8.230 nan 0.000 0.462 348 D N 0.256 120.576 120.400 -0.134 0.000 2.216 348 D HA 0.119 4.759 4.640 -0.000 0.000 0.208 348 D C -0.038 176.267 176.300 0.007 0.000 0.960 348 D CA 1.137 55.066 54.000 -0.118 0.000 0.861 348 D CB 0.813 41.335 40.800 -0.465 0.000 0.985 348 D HN 0.144 nan 8.370 nan 0.000 0.493 349 L N 0.080 121.270 121.223 -0.055 0.000 2.424 349 L HA 0.557 4.897 4.340 -0.000 0.000 0.258 349 L C -1.827 175.077 176.870 0.056 0.000 0.995 349 L CA -0.744 54.155 54.840 0.097 0.000 0.821 349 L CB 3.039 45.160 42.059 0.103 0.000 1.383 349 L HN -0.190 nan 8.230 nan 0.000 0.410 350 I N 1.854 122.487 120.570 0.106 0.000 2.802 350 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 350 I C -1.563 174.553 176.117 -0.001 0.000 1.176 350 I CA -0.331 60.981 61.300 0.020 0.000 1.025 350 I CB 2.003 40.034 38.000 0.051 0.000 1.243 350 I HN 0.741 nan 8.210 nan 0.000 0.424 351 C N 6.331 125.481 119.300 -0.251 0.000 2.322 351 C HA 0.870 5.330 4.460 -0.000 0.000 0.324 351 C C 0.449 175.374 174.990 -0.108 0.000 1.249 351 C CA -0.604 58.242 59.018 -0.288 0.000 1.453 351 C CB 0.042 27.243 27.740 -0.899 0.000 2.145 351 C HN 0.756 nan 8.230 nan 0.000 0.466 352 A N 4.087 126.979 122.820 0.120 0.000 2.294 352 A HA 0.966 5.286 4.320 -0.000 0.000 0.330 352 A C -0.546 177.150 177.584 0.186 0.000 1.133 352 A CA -0.433 51.699 52.037 0.159 0.000 0.836 352 A CB 0.738 19.854 19.000 0.194 0.000 1.190 352 A HN 0.980 nan 8.150 nan 0.000 0.492 353 N N 1.317 120.119 118.700 0.170 0.000 2.521 353 N HA 0.177 4.917 4.740 -0.000 0.000 0.269 353 N C -2.228 173.363 175.510 0.136 0.000 1.079 353 N CA -0.538 52.608 53.050 0.159 0.000 0.980 353 N CB 1.727 40.310 38.487 0.160 0.000 1.667 353 N HN 0.598 nan 8.380 nan 0.000 0.498 354 D N 1.090 121.563 120.400 0.122 0.000 2.229 354 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 354 D C -0.862 175.487 176.300 0.082 0.000 1.027 354 D CA -0.348 53.713 54.000 0.102 0.000 0.923 354 D CB 2.651 43.509 40.800 0.097 0.000 1.174 354 D HN 0.270 nan 8.370 nan 0.000 0.443 370 H N 0.689 119.791 119.070 0.054 0.000 3.212 370 H HA 0.451 5.007 4.556 -0.000 0.000 0.306 370 H C -1.867 173.424 175.328 -0.060 0.000 1.198 370 H CA -0.642 55.397 56.048 -0.014 0.000 1.532 370 H CB 1.051 30.872 29.762 0.098 0.000 2.133 370 H HN 0.333 nan 8.280 nan 0.000 0.395 371 L N 5.206 126.480 121.223 0.084 0.000 2.334 371 L HA 0.441 4.781 4.340 -0.000 0.000 0.277 371 L C -0.856 175.911 176.870 -0.172 0.000 1.075 371 L CA -0.417 54.481 54.840 0.097 0.000 0.804 371 L CB 0.819 43.029 42.059 0.252 0.000 1.174 371 L HN 0.414 nan 8.230 nan 0.000 0.438 372 F N 0.684 120.802 119.950 0.280 0.000 2.569 372 F HA 0.499 5.026 4.527 -0.000 0.000 0.312 372 F C -0.067 175.971 175.800 0.397 0.000 1.109 372 F CA -0.612 57.467 58.000 0.132 0.000 0.919 372 F CB 1.468 40.424 39.000 -0.074 0.000 1.211 372 F HN 0.548 nan 8.300 nan 0.000 0.446 373 W N 0.977 122.370 121.300 0.156 0.000 4.015 373 W HA 0.605 5.265 4.660 -0.000 0.000 0.390 373 W C 0.587 177.167 176.519 0.100 0.000 1.178 373 W CA -0.529 56.887 57.345 0.118 0.000 0.972 373 W CB 0.123 29.652 29.460 0.115 0.000 1.819 373 W HN 0.374 nan 8.180 nan 0.000 0.630 374 Q N 0.254 120.272 119.800 0.364 0.000 2.020 374 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 374 Q C 1.295 177.299 176.000 0.008 0.000 0.974 374 Q CA 2.417 58.316 55.803 0.159 0.000 0.829 374 Q CB -0.410 28.448 28.738 0.201 0.000 0.894 374 Q HN 0.460 nan 8.270 nan 0.000 0.433 375 D N -0.798 119.613 120.400 0.018 0.000 2.339 375 D HA 0.268 4.908 4.640 -0.000 0.000 0.217 375 D C 0.328 176.394 176.300 -0.390 0.000 1.050 375 D CA 0.874 54.823 54.000 -0.084 0.000 0.856 375 D CB 0.857 41.739 40.800 0.137 0.000 0.922 375 D HN 0.317 nan 8.370 nan 0.000 0.518 376 G N 0.131 108.273 108.800 -1.096 0.000 2.500 376 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 376 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 376 G C -1.949 171.947 174.900 -1.674 0.000 1.242 376 G CA -0.508 43.880 45.100 -1.187 0.000 0.859 376 G HN 0.186 nan 8.290 nan 0.000 0.481 377 D N -1.582 118.019 120.400 -1.332 0.000 2.622 377 D HA 0.649 5.289 4.640 -0.000 0.000 0.255 377 D C -0.840 175.268 176.300 -0.320 0.000 1.246 377 D CA -0.715 52.729 54.000 -0.927 0.000 0.795 377 D CB 2.326 42.728 40.800 -0.664 0.000 1.369 377 D HN 0.595 nan 8.370 nan 0.000 0.425 378 K N 0.291 120.676 120.400 -0.024 0.000 2.575 378 K HA 0.645 4.965 4.320 -0.000 0.000 0.279 378 K C -2.137 174.449 176.600 -0.024 0.000 0.969 378 K CA -0.901 55.431 56.287 0.076 0.000 0.868 378 K CB 2.407 35.070 32.500 0.270 0.000 1.457 378 K HN 0.374 nan 8.250 nan 0.000 0.426 379 V N 3.383 123.226 119.914 -0.119 0.000 2.735 379 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 379 V C -1.015 175.034 176.094 -0.074 0.000 1.061 379 V CA -0.859 61.326 62.300 -0.193 0.000 0.913 379 V CB 1.672 33.283 31.823 -0.354 0.000 1.005 379 V HN 0.615 nan 8.190 nan 0.000 0.428 380 L N 4.576 125.775 121.223 -0.042 0.000 2.408 380 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 380 L C -2.425 174.442 176.870 -0.004 0.000 0.986 380 L CA -1.646 53.189 54.840 -0.009 0.000 0.820 380 L CB 1.840 43.910 42.059 0.017 0.000 1.303 380 L HN 0.448 nan 8.230 nan 0.000 0.411 381 P HA 0.073 nan 4.420 nan 0.000 0.271 381 P C -0.654 176.656 177.300 0.018 0.000 1.238 381 P CA -0.546 62.556 63.100 0.004 0.000 0.794 381 P CB 0.423 32.126 31.700 0.004 0.000 0.959 382 L N 0.782 122.017 121.223 0.020 0.000 2.464 382 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 382 L C 0.210 177.096 176.870 0.027 0.000 1.199 382 L CA 0.576 55.433 54.840 0.029 0.000 0.818 382 L CB 0.078 42.153 42.059 0.026 0.000 1.102 382 L HN 0.544 nan 8.230 nan 0.000 0.473 383 E N 0.924 121.143 120.200 0.031 0.000 2.429 383 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 383 E C -1.383 175.234 176.600 0.029 0.000 1.130 383 E CA -0.966 55.451 56.400 0.028 0.000 0.875 383 E CB 0.782 30.499 29.700 0.028 0.000 1.443 383 E HN 0.647 nan 8.360 nan 0.000 0.444 384 R N 1.734 122.249 120.500 0.024 0.000 2.484 384 R HA 0.032 4.372 4.340 -0.000 0.000 0.293 384 R C 0.662 176.979 176.300 0.028 0.000 1.023 384 R CA 0.063 56.177 56.100 0.023 0.000 1.037 384 R CB 0.458 30.770 30.300 0.019 0.000 0.951 384 R HN 0.426 nan 8.270 nan 0.000 0.418 385 K N 3.130 123.546 120.400 0.028 0.000 2.097 385 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 385 K C 1.234 177.856 176.600 0.036 0.000 1.052 385 K CA 2.422 58.729 56.287 0.033 0.000 0.932 385 K CB -0.100 32.414 32.500 0.025 0.000 0.716 385 K HN 0.645 nan 8.250 nan 0.000 0.455 386 E N -0.303 119.915 120.200 0.030 0.000 2.038 386 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 386 E C 1.873 178.493 176.600 0.032 0.000 1.000 386 E CA 1.104 57.523 56.400 0.031 0.000 0.803 386 E CB -0.337 29.379 29.700 0.026 0.000 0.750 386 E HN 0.088 nan 8.360 nan 0.000 0.448 387 L N 0.171 121.412 121.223 0.029 0.000 2.042 387 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 387 L C 2.148 179.040 176.870 0.036 0.000 1.076 387 L CA 1.468 56.325 54.840 0.028 0.000 0.749 387 L CB -0.561 41.513 42.059 0.025 0.000 0.893 387 L HN 0.201 nan 8.230 nan 0.000 0.432 388 L N -1.274 119.975 121.223 0.043 0.000 2.127 388 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 388 L C 2.368 179.277 176.870 0.065 0.000 1.089 388 L CA 1.247 56.123 54.840 0.059 0.000 0.757 388 L CB -1.020 41.081 42.059 0.069 0.000 0.899 388 L HN 0.438 nan 8.230 nan 0.000 0.434 389 G N -1.317 107.515 108.800 0.054 0.000 2.421 389 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 389 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 389 G C 1.501 176.425 174.900 0.040 0.000 1.143 389 G CA 0.162 45.292 45.100 0.050 0.000 0.784 389 G HN 0.395 nan 8.290 nan 0.000 0.541 390 Q N -0.675 119.146 119.800 0.034 0.000 2.123 390 Q HA 0.129 4.469 4.340 -0.000 0.000 0.196 390 Q C 2.526 178.540 176.000 0.024 0.000 0.958 390 Q CA 0.405 56.222 55.803 0.024 0.000 0.841 390 Q CB -0.113 28.638 28.738 0.021 0.000 0.915 390 Q HN 0.334 nan 8.270 nan 0.000 0.455 391 L N 0.329 121.570 121.223 0.031 0.000 1.994 391 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 391 L C 2.198 179.088 176.870 0.033 0.000 1.071 391 L CA 1.196 56.053 54.840 0.028 0.000 0.745 391 L CB -0.644 41.434 42.059 0.032 0.000 0.892 391 L HN 0.198 nan 8.230 nan 0.000 0.431 392 L N -0.917 120.340 121.223 0.056 0.000 2.012 392 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 392 L C 2.338 179.244 176.870 0.060 0.000 1.073 392 L CA 1.632 56.517 54.840 0.076 0.000 0.748 392 L CB -0.754 41.391 42.059 0.143 0.000 0.891 392 L HN 0.250 nan 8.230 nan 0.000 0.431 393 L N -0.905 120.347 121.223 0.048 0.000 2.083 393 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 393 L C 2.041 178.915 176.870 0.006 0.000 1.083 393 L CA 1.836 56.691 54.840 0.026 0.000 0.752 393 L CB -0.767 41.297 42.059 0.009 0.000 0.899 393 L HN 0.269 nan 8.230 nan 0.000 0.433 394 D N -0.439 119.964 120.400 0.004 0.000 2.092 394 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 394 D C 2.126 178.411 176.300 -0.025 0.000 0.994 394 D CA 1.300 55.295 54.000 -0.008 0.000 0.828 394 D CB 0.041 40.839 40.800 -0.004 0.000 0.963 394 D HN 0.349 nan 8.370 nan 0.000 0.450 395 E N -0.120 120.065 120.200 -0.025 0.000 2.118 395 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 395 E C 2.177 178.726 176.600 -0.084 0.000 0.992 395 E CA 0.664 57.026 56.400 -0.063 0.000 0.804 395 E CB -0.203 29.469 29.700 -0.046 0.000 0.741 395 E HN 0.401 nan 8.360 nan 0.000 0.458 396 I N -0.804 119.752 120.570 -0.023 0.000 2.202 396 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 396 I C 2.150 178.254 176.117 -0.021 0.000 1.091 396 I CA 0.608 61.919 61.300 0.018 0.000 1.368 396 I CB -0.284 37.763 38.000 0.079 0.000 1.058 396 I HN 0.005 nan 8.210 nan 0.000 0.410 397 V N 0.771 120.669 119.914 -0.027 0.000 2.255 397 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 397 V C 2.558 178.627 176.094 -0.042 0.000 1.051 397 V CA 2.614 64.904 62.300 -0.016 0.000 1.018 397 V CB -1.000 30.816 31.823 -0.011 0.000 0.641 397 V HN 0.477 nan 8.190 nan 0.000 0.445 398 T N -0.395 114.113 114.554 -0.076 0.000 2.737 398 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 398 T C 2.089 176.676 174.700 -0.189 0.000 1.040 398 T CA 1.350 63.383 62.100 -0.112 0.000 1.142 398 T CB -0.277 68.523 68.868 -0.115 0.000 0.861 398 T HN 0.235 nan 8.240 nan 0.000 0.456 399 R N -0.166 120.186 120.500 -0.247 0.000 2.115 399 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 399 R C 2.102 178.133 176.300 -0.448 0.000 1.100 399 R CA 0.777 56.669 56.100 -0.346 0.000 0.980 399 R CB -0.793 29.323 30.300 -0.306 0.000 0.875 399 R HN 0.543 nan 8.270 nan 0.000 0.445 400 Y N 2.081 121.986 120.300 -0.657 0.000 2.184 400 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 400 Y C 1.639 177.283 175.900 -0.427 0.000 1.129 400 Y CA 1.361 58.941 58.100 -0.867 0.000 1.144 400 Y CB -0.140 37.958 38.460 -0.604 0.000 0.995 400 Y HN -0.031 nan 8.280 nan 0.000 0.513 401 D N 0.282 120.458 120.400 -0.373 0.000 2.097 401 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 401 D C 2.078 178.206 176.300 -0.286 0.000 0.989 401 D CA 1.690 55.489 54.000 -0.336 0.000 0.827 401 D CB -0.440 40.272 40.800 -0.147 0.000 0.966 401 D HN 0.607 nan 8.370 nan 0.000 0.456 402 E N 1.122 121.189 120.200 -0.223 0.000 2.160 402 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 402 E C 1.901 178.421 176.600 -0.134 0.000 0.991 402 E CA 0.946 57.257 56.400 -0.148 0.000 0.810 402 E CB 0.058 29.686 29.700 -0.119 0.000 0.742 402 E HN 0.137 nan 8.360 nan 0.000 0.466 403 K N 0.272 120.556 120.400 -0.193 0.000 2.167 403 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 403 K C 0.661 177.181 176.600 -0.134 0.000 1.052 403 K CA 0.525 56.751 56.287 -0.102 0.000 0.956 403 K CB 0.081 32.566 32.500 -0.026 0.000 0.735 403 K HN 0.043 nan 8.250 nan 0.000 0.451 404 N N 2.315 120.858 118.700 -0.262 0.000 2.906 404 N HA 0.007 4.747 4.740 -0.000 0.000 0.282 404 N C -0.494 174.930 175.510 -0.144 0.000 1.293 404 N CA 0.421 53.334 53.050 -0.229 0.000 1.059 404 N CB 0.215 38.478 38.487 -0.373 0.000 1.388 404 N HN 0.133 nan 8.380 nan 0.000 0.533 405 R N 0.000 120.444 120.500 -0.093 0.000 2.786 405 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 405 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 405 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535