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 3iif_1_B DATA FIRST_RESID 183 DATA SEQUENCE FTVLSTKSLF LGQKLQVVQA DIASIDSDAV VHPTNTDFYI GGEVGNTLEK DATA SEQUENCE KGGKEFVEAV LELRKKNGPL EVAGAAVSAG HGLPAKFVIH CNSPVWGADK DATA SEQUENCE CEELLEKTVK NCLALADDKK LKSIAFPSIG SGRNGFPKQT AAQLILKAIS DATA SEQUENCE SYFVSTMSSS IKTVYFVLFD SESIGIYVQE MA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 183 F C 0.000 175.783 175.800 -0.029 0.000 0.967 183 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 183 F CB 0.000 38.939 39.000 -0.102 0.000 1.145 184 T N 0.552 115.275 114.554 0.282 0.000 2.794 184 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 184 T C -0.828 174.043 174.700 0.286 0.000 0.987 184 T CA -0.685 61.540 62.100 0.209 0.000 0.993 184 T CB 1.352 70.280 68.868 0.100 0.000 0.939 184 T HN 0.766 nan 8.240 nan 0.000 0.449 185 V N 5.963 126.042 119.914 0.276 0.000 2.508 185 V HA 0.200 4.320 4.120 -0.000 0.000 0.281 185 V C 1.236 177.426 176.094 0.160 0.000 1.041 185 V CA -0.214 62.229 62.300 0.239 0.000 1.016 185 V CB 0.559 32.529 31.823 0.245 0.000 0.984 185 V HN 0.923 nan 8.190 nan 0.000 0.478 186 L N 3.539 124.849 121.223 0.146 0.000 2.316 186 L HA 0.208 4.547 4.340 -0.000 0.000 0.207 186 L C 0.886 177.890 176.870 0.223 0.000 1.070 186 L CA 0.637 55.585 54.840 0.179 0.000 0.820 186 L CB 0.313 42.493 42.059 0.202 0.000 0.992 186 L HN 0.832 nan 8.230 nan 0.000 0.466 187 S N -1.866 113.957 115.700 0.205 0.000 2.565 187 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 187 S C -0.661 174.022 174.600 0.138 0.000 1.153 187 S CA -0.677 57.640 58.200 0.195 0.000 0.835 187 S CB 2.451 65.832 63.200 0.300 0.000 1.122 187 S HN -0.073 nan 8.310 nan 0.000 0.462 188 T N 1.637 116.255 114.554 0.107 0.000 2.912 188 T HA 0.796 5.146 4.350 -0.000 0.000 0.299 188 T C -1.283 173.449 174.700 0.053 0.000 1.052 188 T CA -0.925 61.218 62.100 0.072 0.000 0.996 188 T CB 1.656 70.564 68.868 0.065 0.000 1.070 188 T HN 0.969 nan 8.240 nan 0.000 0.465 189 K N 0.204 120.620 120.400 0.026 0.000 2.568 189 K HA 0.662 4.982 4.320 -0.000 0.000 0.273 189 K C -1.527 175.064 176.600 -0.015 0.000 0.951 189 K CA -0.794 55.502 56.287 0.015 0.000 0.854 189 K CB 1.786 34.306 32.500 0.032 0.000 1.424 189 K HN 0.431 nan 8.250 nan 0.000 0.427 190 S N 2.378 118.066 115.700 -0.019 0.000 2.480 190 S HA 0.404 4.874 4.470 -0.000 0.000 0.286 190 S C 0.237 174.820 174.600 -0.029 0.000 1.180 190 S CA -0.861 57.313 58.200 -0.042 0.000 1.075 190 S CB 0.425 63.597 63.200 -0.046 0.000 0.996 190 S HN 0.418 nan 8.310 nan 0.000 0.487 191 L N 1.979 123.174 121.223 -0.046 0.000 2.642 191 L HA 0.404 4.743 4.340 -0.000 0.000 0.229 191 L C 1.516 178.424 176.870 0.062 0.000 1.179 191 L CA -0.508 54.346 54.840 0.023 0.000 0.834 191 L CB -0.005 42.046 42.059 -0.014 0.000 1.515 191 L HN 0.680 nan 8.230 nan 0.000 0.512 192 F N 0.151 120.122 119.950 0.035 0.000 2.154 192 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 192 F C 1.619 177.433 175.800 0.023 0.000 1.087 192 F CA 1.556 59.578 58.000 0.036 0.000 1.274 192 F CB 0.143 39.176 39.000 0.056 0.000 1.009 192 F HN 0.156 nan 8.300 nan 0.000 0.485 193 L N -0.214 121.034 121.223 0.042 0.000 2.928 193 L HA 0.311 4.651 4.340 -0.000 0.000 0.246 193 L C 1.178 178.002 176.870 -0.076 0.000 1.239 193 L CA 0.452 55.255 54.840 -0.063 0.000 1.035 193 L CB -0.177 41.931 42.059 0.083 0.000 1.360 193 L HN 0.417 nan 8.230 nan 0.000 0.529 194 G N -0.430 108.312 108.800 -0.097 0.000 2.157 194 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 194 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 194 G C 0.169 175.002 174.900 -0.113 0.000 0.979 194 G CA -0.293 44.750 45.100 -0.095 0.000 0.650 194 G HN 0.417 nan 8.290 nan 0.000 0.529 195 Q N 0.233 119.931 119.800 -0.171 0.000 2.364 195 Q HA 0.498 4.838 4.340 -0.000 0.000 0.267 195 Q C 0.446 176.312 176.000 -0.225 0.000 0.999 195 Q CA 0.396 56.037 55.803 -0.270 0.000 0.886 195 Q CB 0.773 29.159 28.738 -0.588 0.000 1.243 195 Q HN 0.442 nan 8.270 nan 0.000 0.415 196 K N 2.125 122.403 120.400 -0.204 0.000 2.248 196 K HA 0.326 4.645 4.320 -0.000 0.000 0.281 196 K C -1.315 175.168 176.600 -0.195 0.000 1.054 196 K CA -0.685 55.508 56.287 -0.158 0.000 0.903 196 K CB 0.445 32.873 32.500 -0.121 0.000 1.077 196 K HN 0.462 nan 8.250 nan 0.000 0.474 197 L N 4.989 126.133 121.223 -0.131 0.000 2.277 197 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 197 L C -1.157 175.686 176.870 -0.046 0.000 1.028 197 L CA 0.160 54.939 54.840 -0.101 0.000 0.835 197 L CB 1.252 43.276 42.059 -0.058 0.000 1.215 197 L HN 0.654 nan 8.230 nan 0.000 0.425 198 Q N 4.146 123.912 119.800 -0.057 0.000 2.322 198 Q HA 0.499 4.839 4.340 -0.000 0.000 0.265 198 Q C -1.047 174.996 176.000 0.072 0.000 0.985 198 Q CA -0.891 54.936 55.803 0.039 0.000 0.849 198 Q CB 2.709 31.508 28.738 0.103 0.000 1.274 198 Q HN 0.477 nan 8.270 nan 0.000 0.449 199 V N 3.778 123.724 119.914 0.054 0.000 2.432 199 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 199 V C 0.140 176.211 176.094 -0.038 0.000 1.046 199 V CA -0.458 61.824 62.300 -0.031 0.000 0.945 199 V CB 0.937 32.597 31.823 -0.273 0.000 0.992 199 V HN 0.574 nan 8.190 nan 0.000 0.471 200 V N 2.856 122.711 119.914 -0.097 0.000 2.914 200 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 200 V C -0.604 175.432 176.094 -0.096 0.000 1.084 200 V CA -0.889 61.358 62.300 -0.088 0.000 0.963 200 V CB 1.908 33.539 31.823 -0.319 0.000 1.025 200 V HN 0.841 nan 8.190 nan 0.000 0.432 201 Q N 2.078 121.881 119.800 0.005 0.000 2.368 201 Q HA 0.778 5.117 4.340 -0.000 0.000 0.256 201 Q C -0.476 175.571 176.000 0.079 0.000 0.980 201 Q CA 0.094 55.908 55.803 0.019 0.000 0.887 201 Q CB 1.150 29.907 28.738 0.032 0.000 1.221 201 Q HN 1.487 nan 8.270 nan 0.000 0.458 202 A N 3.351 126.226 122.820 0.092 0.000 2.566 202 A HA 0.303 4.623 4.320 -0.000 0.000 0.290 202 A C -1.826 175.876 177.584 0.196 0.000 1.071 202 A CA -0.848 51.278 52.037 0.148 0.000 0.658 202 A CB 1.275 20.329 19.000 0.091 0.000 1.285 202 A HN 0.703 nan 8.150 nan 0.000 0.427 203 D N 0.695 121.154 120.400 0.098 0.000 2.325 203 D HA 0.213 4.853 4.640 -0.000 0.000 0.251 203 D C 0.997 177.168 176.300 -0.215 0.000 1.196 203 D CA -0.085 53.747 54.000 -0.279 0.000 0.866 203 D CB 0.815 41.439 40.800 -0.293 0.000 1.101 203 D HN 0.468 nan 8.370 nan 0.000 0.476 204 I N 3.829 124.240 120.570 -0.264 0.000 2.454 204 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 204 I C 1.905 177.896 176.117 -0.209 0.000 1.156 204 I CA 1.177 62.350 61.300 -0.212 0.000 1.433 204 I CB 0.203 38.087 38.000 -0.193 0.000 1.082 204 I HN 0.526 nan 8.210 nan 0.000 0.432 205 A N -0.084 122.589 122.820 -0.244 0.000 2.070 205 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 205 A C 2.323 179.798 177.584 -0.181 0.000 1.159 205 A CA 1.738 53.632 52.037 -0.238 0.000 0.656 205 A CB -0.757 18.084 19.000 -0.266 0.000 0.800 205 A HN 0.605 nan 8.150 nan 0.000 0.453 206 S N -1.027 114.585 115.700 -0.147 0.000 2.593 206 S HA 0.288 4.758 4.470 -0.000 0.000 0.217 206 S C 0.431 174.988 174.600 -0.071 0.000 0.966 206 S CA -0.339 57.804 58.200 -0.095 0.000 0.914 206 S CB -0.460 62.703 63.200 -0.061 0.000 0.776 206 S HN 0.370 nan 8.310 nan 0.000 0.523 207 I N 2.525 123.036 120.570 -0.098 0.000 2.371 207 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 207 I C 0.495 176.564 176.117 -0.080 0.000 1.028 207 I CA -0.366 60.877 61.300 -0.095 0.000 1.345 207 I CB 1.050 38.926 38.000 -0.207 0.000 1.407 207 I HN 0.018 nan 8.210 nan 0.000 0.501 208 D N 3.854 124.231 120.400 -0.038 0.000 2.346 208 D HA -0.029 4.611 4.640 -0.000 0.000 0.248 208 D C 0.674 176.984 176.300 0.017 0.000 1.173 208 D CA 0.176 54.167 54.000 -0.014 0.000 0.878 208 D CB 0.154 40.959 40.800 0.009 0.000 0.919 208 D HN 0.565 nan 8.370 nan 0.000 0.513 209 S N -1.222 114.490 115.700 0.020 0.000 2.624 209 S HA 0.109 4.579 4.470 -0.000 0.000 0.263 209 S C 1.079 175.722 174.600 0.072 0.000 1.287 209 S CA -0.811 57.449 58.200 0.100 0.000 0.990 209 S CB 1.306 64.606 63.200 0.168 0.000 0.950 209 S HN -0.079 nan 8.310 nan 0.000 0.561 210 D N 1.095 121.559 120.400 0.107 0.000 2.117 210 D HA 0.159 4.799 4.640 -0.000 0.000 0.197 210 D C 0.671 177.064 176.300 0.155 0.000 0.987 210 D CA 1.757 55.836 54.000 0.132 0.000 0.829 210 D CB -0.299 40.595 40.800 0.156 0.000 0.961 210 D HN 0.774 nan 8.370 nan 0.000 0.460 211 A N -0.317 122.560 122.820 0.094 0.000 2.435 211 A HA 0.620 4.940 4.320 -0.000 0.000 0.304 211 A C -0.760 176.796 177.584 -0.045 0.000 1.064 211 A CA -0.698 51.366 52.037 0.045 0.000 0.727 211 A CB 1.824 20.833 19.000 0.014 0.000 1.284 211 A HN -0.011 nan 8.150 nan 0.000 0.415 212 V N -0.430 119.430 119.914 -0.089 0.000 2.769 212 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 212 V C -0.459 175.520 176.094 -0.190 0.000 1.061 212 V CA -0.807 61.405 62.300 -0.146 0.000 0.931 212 V CB 1.353 33.091 31.823 -0.142 0.000 1.010 212 V HN 0.675 nan 8.190 nan 0.000 0.433 213 V N 4.106 123.873 119.914 -0.244 0.000 2.407 213 V HA 0.368 4.487 4.120 -0.000 0.000 0.278 213 V C 0.029 176.085 176.094 -0.063 0.000 1.037 213 V CA -0.261 61.903 62.300 -0.228 0.000 0.900 213 V CB 0.902 32.481 31.823 -0.408 0.000 0.983 213 V HN 1.089 nan 8.190 nan 0.000 0.459 214 H N 6.981 125.967 119.070 -0.141 0.000 2.623 214 H HA 0.375 4.930 4.556 -0.000 0.000 0.299 214 H C -2.630 172.717 175.328 0.032 0.000 1.052 214 H CA -2.453 53.568 56.048 -0.046 0.000 1.231 214 H CB 2.035 31.789 29.762 -0.013 0.000 1.389 214 H HN 0.420 nan 8.280 nan 0.000 0.469 215 P HA 0.054 nan 4.420 nan 0.000 0.270 215 P C -0.227 176.835 177.300 -0.397 0.000 1.242 215 P CA 0.246 63.223 63.100 -0.204 0.000 0.768 215 P CB 1.320 32.984 31.700 -0.061 0.000 0.820 216 T N 2.039 116.389 114.554 -0.340 0.000 2.565 216 T HA 0.535 4.885 4.350 -0.000 0.000 0.266 216 T C -0.720 173.916 174.700 -0.107 0.000 0.905 216 T CA -0.431 61.509 62.100 -0.267 0.000 1.122 216 T CB 0.712 69.382 68.868 -0.330 0.000 1.437 216 T HN 0.437 nan 8.240 nan 0.000 0.506 217 N N -0.905 117.756 118.700 -0.066 0.000 3.091 217 N HA 0.303 5.043 4.740 -0.000 0.000 0.329 217 N C 0.815 176.232 175.510 -0.154 0.000 1.430 217 N CA -0.080 52.941 53.050 -0.050 0.000 0.755 217 N CB 0.288 38.804 38.487 0.049 0.000 1.626 217 N HN 0.462 nan 8.380 nan 0.000 0.614 218 T N -1.424 113.067 114.554 -0.105 0.000 2.929 218 T HA -0.069 4.281 4.350 -0.000 0.000 0.271 218 T C -0.043 174.589 174.700 -0.113 0.000 1.085 218 T CA 1.345 63.365 62.100 -0.134 0.000 1.125 218 T CB -0.609 68.224 68.868 -0.059 0.000 0.874 218 T HN 0.456 nan 8.240 nan 0.000 0.494 219 D N -0.043 120.346 120.400 -0.018 0.000 2.342 219 D HA 0.135 4.775 4.640 -0.000 0.000 0.221 219 D C 0.186 176.641 176.300 0.259 0.000 1.101 219 D CA -0.087 53.980 54.000 0.112 0.000 0.837 219 D CB -0.078 40.782 40.800 0.101 0.000 0.938 219 D HN 0.442 nan 8.370 nan 0.000 0.508 220 F N 0.277 120.258 119.950 0.052 0.000 3.100 220 F HA -0.305 4.222 4.527 -0.000 0.000 0.283 220 F C 0.232 176.109 175.800 0.128 0.000 0.900 220 F CA -0.103 57.918 58.000 0.034 0.000 1.010 220 F CB -2.608 36.338 39.000 -0.090 0.000 1.029 220 F HN 0.142 nan 8.300 nan 0.000 0.637 221 Y N 2.299 122.689 120.300 0.150 0.000 2.632 221 Y HA 0.327 4.877 4.550 -0.000 0.000 0.329 221 Y C 0.576 176.610 175.900 0.224 0.000 1.174 221 Y CA -0.792 57.392 58.100 0.140 0.000 1.469 221 Y CB 0.195 38.705 38.460 0.084 0.000 1.242 221 Y HN 0.154 nan 8.280 nan 0.000 0.540 222 I N 6.987 127.375 120.570 -0.302 0.000 2.313 222 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 222 I C 0.833 176.557 176.117 -0.655 0.000 1.091 222 I CA 0.236 61.412 61.300 -0.207 0.000 1.216 222 I CB 0.357 38.322 38.000 -0.059 0.000 1.434 222 I HN 0.939 nan 8.210 nan 0.000 0.487 223 G N 3.604 111.976 108.800 -0.713 0.000 3.934 223 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 223 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 223 G C 0.418 175.261 174.900 -0.095 0.000 1.126 223 G CA -0.047 44.715 45.100 -0.563 0.000 0.877 223 G HN 0.636 nan 8.290 nan 0.000 0.556 224 G N 0.100 108.892 108.800 -0.014 0.000 2.621 224 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 224 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 224 G C 0.669 175.598 174.900 0.048 0.000 1.236 224 G CA -0.054 45.083 45.100 0.061 0.000 0.958 224 G HN 0.185 nan 8.290 nan 0.000 0.512 225 E N -1.122 119.108 120.200 0.049 0.000 2.051 225 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 225 E C 2.701 179.297 176.600 -0.007 0.000 0.991 225 E CA 1.070 57.487 56.400 0.027 0.000 0.799 225 E CB -0.145 29.579 29.700 0.041 0.000 0.748 225 E HN 0.209 nan 8.360 nan 0.000 0.449 226 V N 0.879 120.798 119.914 0.007 0.000 2.343 226 V HA -0.197 3.922 4.120 -0.000 0.000 0.247 226 V C 2.341 178.434 176.094 -0.002 0.000 1.051 226 V CA 1.964 64.252 62.300 -0.020 0.000 1.036 226 V CB -0.972 30.862 31.823 0.019 0.000 0.654 226 V HN 0.421 nan 8.190 nan 0.000 0.451 227 G N 0.136 109.011 108.800 0.124 0.000 2.418 227 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 227 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 227 G C 1.429 176.311 174.900 -0.029 0.000 1.158 227 G CA 0.950 46.087 45.100 0.061 0.000 0.771 227 G HN 0.518 nan 8.290 nan 0.000 0.545 228 N N 0.624 119.310 118.700 -0.025 0.000 2.120 228 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 228 N C 2.631 178.094 175.510 -0.077 0.000 1.024 228 N CA 1.934 54.961 53.050 -0.038 0.000 0.852 228 N CB -0.770 37.706 38.487 -0.020 0.000 1.003 228 N HN 0.500 nan 8.380 nan 0.000 0.424 229 T N -1.014 113.467 114.554 -0.121 0.000 2.821 229 T HA 0.016 4.366 4.350 -0.000 0.000 0.267 229 T C 2.127 176.686 174.700 -0.236 0.000 1.046 229 T CA 0.634 62.627 62.100 -0.180 0.000 1.139 229 T CB -0.509 68.207 68.868 -0.255 0.000 0.871 229 T HN 0.085 nan 8.240 nan 0.000 0.454 230 L N 0.743 121.784 121.223 -0.304 0.000 2.056 230 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 230 L C 3.078 179.631 176.870 -0.528 0.000 1.078 230 L CA 1.772 56.274 54.840 -0.563 0.000 0.749 230 L CB -0.556 40.997 42.059 -0.843 0.000 0.901 230 L HN 0.390 nan 8.230 nan 0.000 0.433 231 E N 0.459 120.547 120.200 -0.187 0.000 2.106 231 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 231 E C 2.252 178.852 176.600 -0.001 0.000 0.984 231 E CA 0.920 57.361 56.400 0.069 0.000 0.806 231 E CB 0.118 29.888 29.700 0.115 0.000 0.750 231 E HN 0.200 nan 8.360 nan 0.000 0.458 232 K N 1.320 121.685 120.400 -0.059 0.000 2.057 232 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 232 K C 2.045 178.604 176.600 -0.068 0.000 1.050 232 K CA 1.557 57.813 56.287 -0.051 0.000 0.935 232 K CB -0.084 32.381 32.500 -0.058 0.000 0.715 232 K HN -0.072 nan 8.250 nan 0.000 0.439 233 K N -0.108 120.218 120.400 -0.122 0.000 2.031 233 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 233 K C 1.977 178.515 176.600 -0.104 0.000 1.049 233 K CA 1.804 58.014 56.287 -0.128 0.000 0.939 233 K CB -0.680 31.709 32.500 -0.186 0.000 0.717 233 K HN 0.235 nan 8.250 nan 0.000 0.438 234 G N -1.121 107.600 108.800 -0.131 0.000 2.662 234 G HA2 0.301 4.261 3.960 -0.000 0.000 0.212 234 G HA3 0.301 4.261 3.960 -0.000 0.000 0.212 234 G C 0.756 175.707 174.900 0.086 0.000 1.141 234 G CA 0.361 45.440 45.100 -0.036 0.000 0.797 234 G HN 0.691 nan 8.290 nan 0.000 0.531 235 G N 0.631 109.483 108.800 0.088 0.000 2.564 235 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.273 235 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.273 235 G C 1.029 175.996 174.900 0.112 0.000 1.242 235 G CA 0.814 45.964 45.100 0.083 0.000 0.951 235 G HN 0.539 nan 8.290 nan 0.000 0.564 236 K N 0.092 120.528 120.400 0.060 0.000 2.002 236 K HA -0.084 4.235 4.320 -0.000 0.000 0.209 236 K C 2.444 179.066 176.600 0.038 0.000 1.048 236 K CA 2.079 58.387 56.287 0.035 0.000 0.930 236 K CB -0.357 32.150 32.500 0.012 0.000 0.714 236 K HN 0.613 nan 8.250 nan 0.000 0.438 237 E N -0.331 119.900 120.200 0.052 0.000 2.086 237 E HA -0.256 4.093 4.350 -0.000 0.000 0.205 237 E C 1.876 178.562 176.600 0.144 0.000 1.027 237 E CA 1.869 58.309 56.400 0.066 0.000 0.830 237 E CB -0.286 29.456 29.700 0.070 0.000 0.751 237 E HN 0.368 nan 8.360 nan 0.000 0.456 238 F N 1.071 121.043 119.950 0.036 0.000 2.102 238 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 238 F C 2.110 177.921 175.800 0.018 0.000 1.105 238 F CA 1.175 59.192 58.000 0.028 0.000 1.239 238 F CB -0.516 38.471 39.000 -0.020 0.000 0.991 238 F HN -0.194 nan 8.300 nan 0.000 0.474 239 V N 0.706 120.446 119.914 -0.290 0.000 2.343 239 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 239 V C 2.339 178.283 176.094 -0.251 0.000 1.051 239 V CA 2.248 64.324 62.300 -0.373 0.000 1.036 239 V CB -0.787 30.956 31.823 -0.133 0.000 0.654 239 V HN 0.365 nan 8.190 nan 0.000 0.451 240 E N 0.187 120.309 120.200 -0.130 0.000 2.110 240 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 240 E C 2.317 178.861 176.600 -0.093 0.000 0.988 240 E CA 1.276 57.622 56.400 -0.089 0.000 0.804 240 E CB -0.272 29.401 29.700 -0.046 0.000 0.745 240 E HN 0.615 nan 8.360 nan 0.000 0.458 241 A N 0.722 123.500 122.820 -0.071 0.000 1.930 241 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 241 A C 2.438 179.926 177.584 -0.160 0.000 1.175 241 A CA 0.916 52.936 52.037 -0.029 0.000 0.627 241 A CB -0.394 18.661 19.000 0.091 0.000 0.815 241 A HN 0.103 nan 8.150 nan 0.000 0.443 242 V N -0.003 119.731 119.914 -0.300 0.000 2.358 242 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 242 V C 2.479 178.357 176.094 -0.360 0.000 1.047 242 V CA 1.796 63.859 62.300 -0.395 0.000 1.035 242 V CB -0.832 30.708 31.823 -0.471 0.000 0.658 242 V HN 0.656 nan 8.190 nan 0.000 0.452 243 L N -0.065 121.011 121.223 -0.245 0.000 2.079 243 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 243 L C 2.541 179.302 176.870 -0.182 0.000 1.081 243 L CA 2.066 56.799 54.840 -0.177 0.000 0.752 243 L CB -0.264 41.729 42.059 -0.111 0.000 0.896 243 L HN 0.406 nan 8.230 nan 0.000 0.433 244 E N -0.456 119.646 120.200 -0.163 0.000 2.152 244 E HA -0.244 4.105 4.350 -0.000 0.000 0.192 244 E C 2.149 178.636 176.600 -0.188 0.000 0.983 244 E CA 1.014 57.335 56.400 -0.132 0.000 0.818 244 E CB -0.009 29.644 29.700 -0.078 0.000 0.758 244 E HN 0.472 nan 8.360 nan 0.000 0.467 245 L N 1.348 122.395 121.223 -0.293 0.000 2.017 245 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 245 L C 2.429 178.958 176.870 -0.568 0.000 1.073 245 L CA 1.779 56.367 54.840 -0.420 0.000 0.745 245 L CB -0.605 41.111 42.059 -0.572 0.000 0.894 245 L HN -0.019 nan 8.230 nan 0.000 0.432 246 R N 0.301 120.375 120.500 -0.711 0.000 2.103 246 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 246 R C 2.186 178.382 176.300 -0.172 0.000 1.142 246 R CA 1.984 57.797 56.100 -0.478 0.000 0.960 246 R CB -0.443 29.727 30.300 -0.217 0.000 0.858 246 R HN 0.442 nan 8.270 nan 0.000 0.439 247 K N 0.116 120.427 120.400 -0.147 0.000 2.057 247 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 247 K C 2.112 178.675 176.600 -0.061 0.000 1.050 247 K CA 1.454 57.696 56.287 -0.075 0.000 0.935 247 K CB -0.213 32.248 32.500 -0.064 0.000 0.715 247 K HN 0.159 nan 8.250 nan 0.000 0.439 248 K N 0.991 121.338 120.400 -0.087 0.000 2.057 248 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 248 K C 1.579 178.159 176.600 -0.033 0.000 1.049 248 K CA 1.566 57.818 56.287 -0.057 0.000 0.931 248 K CB 0.050 32.509 32.500 -0.069 0.000 0.714 248 K HN -0.001 nan 8.250 nan 0.000 0.440 249 N N -0.838 117.836 118.700 -0.043 0.000 2.409 249 N HA 0.073 4.813 4.740 -0.000 0.000 0.174 249 N C 0.147 175.707 175.510 0.084 0.000 1.037 249 N CA 0.908 53.979 53.050 0.034 0.000 0.898 249 N CB 0.838 39.374 38.487 0.081 0.000 1.010 249 N HN 0.417 nan 8.380 nan 0.000 0.445 250 G N 0.111 108.959 108.800 0.080 0.000 2.750 250 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 250 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 250 G C -2.514 172.499 174.900 0.188 0.000 1.367 250 G CA -0.835 44.326 45.100 0.101 0.000 0.871 250 G HN 0.097 nan 8.290 nan 0.000 0.560 251 P HA 0.287 nan 4.420 nan 0.000 0.261 251 P C 0.073 177.405 177.300 0.054 0.000 1.173 251 P CA -0.176 62.978 63.100 0.090 0.000 0.760 251 P CB 0.482 32.206 31.700 0.041 0.000 0.783 252 L N 4.468 125.639 121.223 -0.086 0.000 2.278 252 L HA 0.154 4.494 4.340 -0.000 0.000 0.287 252 L C 0.610 177.411 176.870 -0.115 0.000 1.072 252 L CA 0.087 54.817 54.840 -0.183 0.000 0.819 252 L CB -0.281 41.420 42.059 -0.597 0.000 1.176 252 L HN 0.277 nan 8.230 nan 0.000 0.435 253 E N 2.833 123.002 120.200 -0.053 0.000 2.408 253 E HA 0.107 4.457 4.350 -0.000 0.000 0.259 253 E C -0.278 176.296 176.600 -0.042 0.000 1.110 253 E CA -0.218 56.162 56.400 -0.034 0.000 0.929 253 E CB 1.014 30.707 29.700 -0.011 0.000 0.971 253 E HN 0.516 nan 8.360 nan 0.000 0.438 254 V N -0.862 119.036 119.914 -0.026 0.000 2.617 254 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 254 V C 1.025 177.112 176.094 -0.011 0.000 1.040 254 V CA 0.431 62.721 62.300 -0.017 0.000 1.149 254 V CB -0.095 31.727 31.823 -0.002 0.000 0.914 254 V HN 0.881 nan 8.190 nan 0.000 0.487 255 A N 2.454 125.267 122.820 -0.011 0.000 3.396 255 A HA -0.125 4.195 4.320 -0.000 0.000 0.267 255 A C 1.448 179.028 177.584 -0.006 0.000 1.139 255 A CA 1.088 53.123 52.037 -0.003 0.000 1.115 255 A CB -2.264 16.741 19.000 0.008 0.000 1.133 255 A HN 2.588 nan 8.150 nan 0.000 0.920 256 G N -0.921 107.868 108.800 -0.018 0.000 2.544 256 G HA2 0.622 4.582 3.960 -0.000 0.000 0.242 256 G HA3 0.622 4.582 3.960 -0.000 0.000 0.242 256 G C 0.054 174.954 174.900 -0.000 0.000 1.247 256 G CA 0.633 45.728 45.100 -0.009 0.000 0.840 256 G HN 2.040 nan 8.290 nan 0.000 0.578 257 A N 0.331 123.169 122.820 0.030 0.000 2.371 257 A HA 0.931 5.251 4.320 -0.000 0.000 0.311 257 A C 0.003 177.649 177.584 0.102 0.000 1.068 257 A CA 0.024 52.096 52.037 0.058 0.000 0.744 257 A CB 1.727 20.749 19.000 0.037 0.000 1.239 257 A HN 2.042 nan 8.150 nan 0.000 0.435 258 A N 0.833 123.765 122.820 0.188 0.000 2.566 258 A HA 0.833 5.153 4.320 -0.000 0.000 0.292 258 A C -1.347 176.409 177.584 0.287 0.000 1.112 258 A CA -0.501 51.677 52.037 0.235 0.000 0.707 258 A CB 1.473 20.686 19.000 0.354 0.000 1.302 258 A HN 2.042 nan 8.150 nan 0.000 0.409 259 V N 1.039 121.077 119.914 0.207 0.000 2.735 259 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 259 V C -0.174 176.050 176.094 0.215 0.000 1.061 259 V CA 0.378 62.794 62.300 0.193 0.000 0.913 259 V CB 2.089 33.922 31.823 0.017 0.000 1.005 259 V HN 1.744 nan 8.190 nan 0.000 0.428 260 S N 5.088 120.966 115.700 0.297 0.000 2.671 260 S HA 0.909 5.379 4.470 -0.000 0.000 0.299 260 S C -0.148 174.588 174.600 0.228 0.000 1.116 260 S CA -0.288 58.046 58.200 0.223 0.000 0.912 260 S CB 1.747 65.075 63.200 0.213 0.000 1.130 260 S HN 1.807 nan 8.310 nan 0.000 0.501 261 A N 0.285 123.128 122.820 0.039 0.000 2.477 261 A HA 0.551 4.871 4.320 -0.000 0.000 0.246 261 A C 1.035 178.441 177.584 -0.296 0.000 1.078 261 A CA -0.125 51.748 52.037 -0.273 0.000 0.770 261 A CB -0.688 17.864 19.000 -0.746 0.000 1.011 261 A HN 1.481 nan 8.150 nan 0.000 0.494 262 G N 1.845 110.456 108.800 -0.316 0.000 3.471 262 G HA2 0.293 4.253 3.960 -0.000 0.000 0.254 262 G HA3 0.293 4.253 3.960 -0.000 0.000 0.254 262 G C 0.174 175.021 174.900 -0.089 0.000 1.199 262 G CA -0.239 44.776 45.100 -0.142 0.000 1.683 262 G HN 0.909 nan 8.290 nan 0.000 0.625 263 H N -0.532 118.564 119.070 0.044 0.000 2.964 263 H HA 0.317 4.873 4.556 -0.000 0.000 0.328 263 H C 1.555 176.915 175.328 0.052 0.000 1.030 263 H CA 0.756 56.820 56.048 0.026 0.000 1.445 263 H CB 0.981 30.762 29.762 0.032 0.000 1.449 263 H HN 0.382 nan 8.280 nan 0.000 0.581 264 G N 2.566 111.444 108.800 0.131 0.000 2.179 264 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 264 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 264 G C -0.065 174.819 174.900 -0.026 0.000 0.977 264 G CA 0.152 45.283 45.100 0.051 0.000 0.641 264 G HN 0.480 nan 8.290 nan 0.000 0.533 265 L N -0.736 120.456 121.223 -0.052 0.000 2.323 265 L HA 0.483 4.823 4.340 -0.000 0.000 0.265 265 L C -1.140 175.672 176.870 -0.096 0.000 1.012 265 L CA -2.337 52.433 54.840 -0.117 0.000 0.820 265 L CB 1.778 43.725 42.059 -0.187 0.000 1.334 265 L HN -0.172 nan 8.230 nan 0.000 0.427 266 P HA -0.098 nan 4.420 nan 0.000 0.216 266 P C 0.123 177.372 177.300 -0.085 0.000 1.150 266 P CA 0.670 63.722 63.100 -0.080 0.000 0.837 266 P CB 0.151 31.807 31.700 -0.074 0.000 0.786 267 A N 0.058 122.816 122.820 -0.103 0.000 2.462 267 A HA 0.023 4.342 4.320 -0.000 0.000 0.243 267 A C 1.390 178.888 177.584 -0.143 0.000 1.076 267 A CA 0.076 52.057 52.037 -0.094 0.000 0.773 267 A CB 0.137 19.081 19.000 -0.094 0.000 1.010 267 A HN 0.054 nan 8.150 nan 0.000 0.493 268 K N 0.640 120.942 120.400 -0.163 0.000 2.057 268 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 268 K C -0.621 175.541 176.600 -0.730 0.000 1.050 268 K CA 1.248 57.286 56.287 -0.416 0.000 0.935 268 K CB -0.056 32.217 32.500 -0.379 0.000 0.715 268 K HN 0.673 nan 8.250 nan 0.000 0.439 269 F N -0.751 119.164 119.950 -0.058 0.000 2.588 269 F HA 0.340 4.867 4.527 -0.000 0.000 0.314 269 F C -0.615 175.138 175.800 -0.077 0.000 1.069 269 F CA -1.295 56.668 58.000 -0.061 0.000 0.931 269 F CB 1.799 40.772 39.000 -0.045 0.000 1.260 269 F HN -0.440 nan 8.300 nan 0.000 0.465 270 V N 3.744 123.736 119.914 0.129 0.000 2.409 270 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 270 V C -0.249 175.755 176.094 -0.150 0.000 1.020 270 V CA -0.651 61.617 62.300 -0.054 0.000 0.848 270 V CB 1.582 33.382 31.823 -0.038 0.000 0.990 270 V HN 0.517 nan 8.190 nan 0.000 0.430 271 I N 5.283 125.750 120.570 -0.172 0.000 2.304 271 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 271 I C -0.014 176.006 176.117 -0.161 0.000 1.018 271 I CA -0.402 60.829 61.300 -0.115 0.000 1.260 271 I CB 0.590 38.530 38.000 -0.100 0.000 1.390 271 I HN 0.567 nan 8.210 nan 0.000 0.475 272 H N 5.458 124.625 119.070 0.162 0.000 2.489 272 H HA 0.368 4.924 4.556 -0.000 0.000 0.322 272 H C -0.432 174.912 175.328 0.027 0.000 1.091 272 H CA -0.567 55.577 56.048 0.160 0.000 1.291 272 H CB 1.710 31.690 29.762 0.363 0.000 1.436 272 H HN 0.683 nan 8.280 nan 0.000 0.480 273 C N 2.380 121.699 119.300 0.032 0.000 2.563 273 C HA 0.364 4.824 4.460 -0.000 0.000 0.314 273 C C 0.473 175.409 174.990 -0.089 0.000 1.199 273 C CA -1.256 57.748 59.018 -0.022 0.000 1.564 273 C CB 0.959 28.700 27.740 0.002 0.000 2.173 273 C HN 0.744 nan 8.230 nan 0.000 0.485 274 N N 2.289 120.929 118.700 -0.100 0.000 2.448 274 N HA 0.154 4.894 4.740 -0.000 0.000 0.250 274 N C 0.111 175.594 175.510 -0.044 0.000 1.136 274 N CA 0.587 53.576 53.050 -0.102 0.000 0.953 274 N CB 0.776 39.195 38.487 -0.112 0.000 1.251 274 N HN 0.939 nan 8.380 nan 0.000 0.502 275 S N 4.697 120.375 115.700 -0.036 0.000 2.548 275 S HA 0.378 4.847 4.470 -0.000 0.000 0.277 275 S C -2.302 172.325 174.600 0.045 0.000 1.315 275 S CA -1.065 57.128 58.200 -0.011 0.000 1.050 275 S CB 0.504 63.690 63.200 -0.023 0.000 0.918 275 S HN 0.427 nan 8.310 nan 0.000 0.497 276 P HA 0.212 nan 4.420 nan 0.000 0.274 276 P C -0.923 176.585 177.300 0.347 0.000 1.231 276 P CA -0.490 62.725 63.100 0.191 0.000 0.790 276 P CB 0.590 32.435 31.700 0.241 0.000 0.951 277 V N 2.939 123.024 119.914 0.285 0.000 2.439 277 V HA 0.135 4.255 4.120 -0.000 0.000 0.282 277 V C 0.554 176.801 176.094 0.256 0.000 1.039 277 V CA -0.853 61.623 62.300 0.294 0.000 0.913 277 V CB 1.069 32.984 31.823 0.154 0.000 0.983 277 V HN 0.667 nan 8.190 nan 0.000 0.460 278 W N 5.228 126.524 121.300 -0.008 0.000 2.443 278 W HA 0.316 4.976 4.660 -0.000 0.000 0.335 278 W C 1.035 177.428 176.519 -0.210 0.000 1.382 278 W CA 1.235 58.322 57.345 -0.430 0.000 1.305 278 W CB 0.547 29.741 29.460 -0.443 0.000 1.283 278 W HN 0.960 nan 8.180 nan 0.000 0.567 279 G N 3.296 111.596 108.800 -0.834 0.000 2.232 279 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 279 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 279 G C 0.223 174.930 174.900 -0.322 0.000 0.996 279 G CA 0.000 44.739 45.100 -0.602 0.000 0.626 279 G HN 1.121 nan 8.290 nan 0.000 0.509 280 A N 0.562 123.256 122.820 -0.210 0.000 2.483 280 A HA 0.475 4.795 4.320 -0.000 0.000 0.238 280 A C 0.343 177.845 177.584 -0.137 0.000 1.070 280 A CA 0.560 52.529 52.037 -0.114 0.000 0.770 280 A CB 0.124 19.106 19.000 -0.030 0.000 1.008 280 A HN 0.324 nan 8.150 nan 0.000 0.497 281 D N 1.294 121.637 120.400 -0.095 0.000 2.488 281 D HA 0.156 4.796 4.640 -0.000 0.000 0.238 281 D C 0.432 176.696 176.300 -0.060 0.000 1.138 281 D CA 0.953 54.902 54.000 -0.085 0.000 0.873 281 D CB 0.292 41.056 40.800 -0.060 0.000 1.183 281 D HN 0.567 nan 8.370 nan 0.000 0.458 282 K N 0.483 120.844 120.400 -0.064 0.000 3.088 282 K HA -0.262 4.057 4.320 -0.000 0.000 0.273 282 K C 1.308 177.913 176.600 0.009 0.000 1.111 282 K CA 0.672 56.942 56.287 -0.028 0.000 0.803 282 K CB -2.195 30.299 32.500 -0.011 0.000 1.226 282 K HN 0.706 nan 8.250 nan 0.000 0.485 283 C N -1.671 117.620 119.300 -0.014 0.000 2.422 283 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 283 C C 2.097 177.271 174.990 0.307 0.000 1.305 283 C CA 0.863 59.955 59.018 0.122 0.000 1.757 283 C CB -0.363 27.392 27.740 0.025 0.000 1.962 283 C HN 0.496 nan 8.230 nan 0.000 0.499 284 E N 0.683 121.011 120.200 0.213 0.000 2.047 284 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 284 E C 2.386 179.090 176.600 0.174 0.000 0.987 284 E CA 1.099 57.679 56.400 0.302 0.000 0.799 284 E CB -0.293 29.541 29.700 0.222 0.000 0.752 284 E HN 0.612 nan 8.360 nan 0.000 0.449 285 E N 0.843 121.102 120.200 0.099 0.000 2.110 285 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 285 E C 2.203 178.836 176.600 0.056 0.000 0.988 285 E CA 0.712 57.147 56.400 0.058 0.000 0.804 285 E CB -0.056 29.663 29.700 0.031 0.000 0.745 285 E HN 0.270 nan 8.360 nan 0.000 0.458 286 L N 0.627 121.894 121.223 0.074 0.000 2.131 286 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 286 L C 2.667 179.568 176.870 0.051 0.000 1.092 286 L CA 0.541 55.419 54.840 0.063 0.000 0.759 286 L CB -0.330 41.776 42.059 0.078 0.000 0.903 286 L HN 0.188 nan 8.230 nan 0.000 0.435 287 L N -0.173 121.091 121.223 0.069 0.000 2.027 287 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 287 L C 2.574 179.420 176.870 -0.039 0.000 1.074 287 L CA 1.607 56.429 54.840 -0.030 0.000 0.745 287 L CB -0.188 41.808 42.059 -0.105 0.000 0.898 287 L HN 0.357 nan 8.230 nan 0.000 0.433 288 E N -0.158 120.034 120.200 -0.013 0.000 2.058 288 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 288 E C 2.076 178.659 176.600 -0.029 0.000 0.997 288 E CA 1.500 57.879 56.400 -0.036 0.000 0.801 288 E CB -0.115 29.576 29.700 -0.014 0.000 0.746 288 E HN 0.388 nan 8.360 nan 0.000 0.450 289 K N 0.721 121.118 120.400 -0.005 0.000 2.032 289 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 289 K C 2.154 178.754 176.600 0.001 0.000 1.048 289 K CA 1.927 58.215 56.287 0.002 0.000 0.927 289 K CB -0.111 32.395 32.500 0.010 0.000 0.712 289 K HN 0.007 nan 8.250 nan 0.000 0.441 290 T N 0.817 115.372 114.554 0.001 0.000 2.652 290 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 290 T C 1.900 176.622 174.700 0.037 0.000 1.039 290 T CA 1.660 63.768 62.100 0.013 0.000 1.153 290 T CB -0.312 68.559 68.868 0.006 0.000 0.863 290 T HN 0.034 nan 8.240 nan 0.000 0.428 291 V N 1.562 121.478 119.914 0.003 0.000 2.332 291 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 291 V C 2.444 178.510 176.094 -0.047 0.000 1.055 291 V CA 1.720 64.003 62.300 -0.028 0.000 1.038 291 V CB -0.516 31.142 31.823 -0.275 0.000 0.651 291 V HN 0.506 nan 8.190 nan 0.000 0.450 292 K N -0.048 120.309 120.400 -0.072 0.000 2.148 292 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 292 K C 2.002 178.554 176.600 -0.081 0.000 1.050 292 K CA 1.345 57.578 56.287 -0.090 0.000 0.942 292 K CB -0.286 32.238 32.500 0.040 0.000 0.724 292 K HN 0.422 nan 8.250 nan 0.000 0.446 293 N N 0.901 119.593 118.700 -0.013 0.000 2.166 293 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 293 N C 1.784 177.286 175.510 -0.012 0.000 1.019 293 N CA 1.007 54.057 53.050 0.001 0.000 0.856 293 N CB -0.581 37.916 38.487 0.016 0.000 0.993 293 N HN 0.189 nan 8.380 nan 0.000 0.426 294 C N 0.648 119.960 119.300 0.020 0.000 2.446 294 C HA 0.047 4.506 4.460 -0.000 0.000 0.277 294 C C 2.785 177.749 174.990 -0.043 0.000 1.275 294 C CA 0.137 59.165 59.018 0.016 0.000 1.727 294 C CB -1.177 26.620 27.740 0.094 0.000 2.010 294 C HN 0.398 nan 8.230 nan 0.000 0.486 295 L N 1.072 122.228 121.223 -0.111 0.000 2.056 295 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 295 L C 2.917 179.560 176.870 -0.378 0.000 1.078 295 L CA 1.535 56.151 54.840 -0.373 0.000 0.749 295 L CB -0.826 40.617 42.059 -1.028 0.000 0.901 295 L HN 0.316 nan 8.230 nan 0.000 0.433 296 A N 0.075 122.725 122.820 -0.283 0.000 1.883 296 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 296 A C 2.221 179.806 177.584 0.001 0.000 1.186 296 A CA 1.958 54.000 52.037 0.008 0.000 0.624 296 A CB -0.808 18.246 19.000 0.089 0.000 0.822 296 A HN 0.317 nan 8.150 nan 0.000 0.444 297 L N -0.347 120.859 121.223 -0.028 0.000 2.046 297 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 297 L C 2.728 179.567 176.870 -0.052 0.000 1.077 297 L CA 2.190 57.012 54.840 -0.031 0.000 0.747 297 L CB -0.856 41.187 42.059 -0.028 0.000 0.896 297 L HN 0.365 nan 8.230 nan 0.000 0.432 298 A N -1.085 121.701 122.820 -0.057 0.000 1.902 298 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 298 A C 2.085 179.667 177.584 -0.002 0.000 1.181 298 A CA 1.868 53.878 52.037 -0.045 0.000 0.623 298 A CB -0.813 18.171 19.000 -0.027 0.000 0.818 298 A HN 0.505 nan 8.150 nan 0.000 0.443 299 D N 0.135 120.557 120.400 0.037 0.000 2.117 299 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 299 D C 1.362 177.689 176.300 0.044 0.000 0.987 299 D CA 1.361 55.412 54.000 0.085 0.000 0.829 299 D CB -0.335 40.562 40.800 0.162 0.000 0.961 299 D HN 0.368 nan 8.370 nan 0.000 0.460 300 D N 0.407 120.820 120.400 0.021 0.000 2.149 300 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 300 D C 1.588 177.871 176.300 -0.029 0.000 0.990 300 D CA 0.888 54.888 54.000 0.000 0.000 0.839 300 D CB -0.098 40.697 40.800 -0.008 0.000 0.948 300 D HN 0.248 nan 8.370 nan 0.000 0.460 301 K N 0.355 120.715 120.400 -0.066 0.000 2.487 301 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 301 K C -0.024 176.533 176.600 -0.071 0.000 1.027 301 K CA -0.007 56.208 56.287 -0.120 0.000 1.054 301 K CB 0.426 32.769 32.500 -0.263 0.000 0.824 301 K HN -0.146 nan 8.250 nan 0.000 0.510 302 K N 0.323 120.713 120.400 -0.017 0.000 3.129 302 K HA -0.183 4.137 4.320 -0.000 0.000 0.273 302 K C -0.330 176.289 176.600 0.033 0.000 1.123 302 K CA 0.727 57.026 56.287 0.019 0.000 0.800 302 K CB -2.558 29.956 32.500 0.023 0.000 1.238 302 K HN 0.269 nan 8.250 nan 0.000 0.492 303 L N 0.341 121.579 121.223 0.025 0.000 2.417 303 L HA 0.145 4.485 4.340 -0.000 0.000 0.268 303 L C 1.787 178.702 176.870 0.076 0.000 1.158 303 L CA -0.084 54.790 54.840 0.058 0.000 0.819 303 L CB 0.450 42.537 42.059 0.047 0.000 1.112 303 L HN 0.058 nan 8.230 nan 0.000 0.458 304 K N 0.449 120.898 120.400 0.081 0.000 2.308 304 K HA 0.077 4.397 4.320 -0.000 0.000 0.197 304 K C 0.187 176.824 176.600 0.061 0.000 1.049 304 K CA 0.292 56.621 56.287 0.070 0.000 0.991 304 K CB 0.489 33.028 32.500 0.064 0.000 0.836 304 K HN 0.740 nan 8.250 nan 0.000 0.500 305 S N 0.085 115.832 115.700 0.079 0.000 2.546 305 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 305 S C -0.990 173.664 174.600 0.091 0.000 1.121 305 S CA -0.971 57.275 58.200 0.077 0.000 0.887 305 S CB 1.990 65.277 63.200 0.145 0.000 1.094 305 S HN 0.159 nan 8.310 nan 0.000 0.474 306 I N 1.013 121.634 120.570 0.084 0.000 2.644 306 I HA 0.710 4.880 4.170 -0.000 0.000 0.291 306 I C -1.287 174.892 176.117 0.104 0.000 1.180 306 I CA -0.843 60.480 61.300 0.038 0.000 1.040 306 I CB 1.803 39.789 38.000 -0.024 0.000 1.255 306 I HN 1.064 nan 8.210 nan 0.000 0.422 307 A N 6.923 129.762 122.820 0.031 0.000 2.288 307 A HA 0.766 5.086 4.320 -0.000 0.000 0.320 307 A C -1.573 175.963 177.584 -0.080 0.000 1.217 307 A CA -0.256 51.835 52.037 0.091 0.000 0.840 307 A CB 0.462 19.479 19.000 0.028 0.000 1.179 307 A HN 0.565 nan 8.150 nan 0.000 0.504 308 F N 4.079 124.085 119.950 0.092 0.000 2.458 308 F HA 0.546 5.073 4.527 -0.000 0.000 0.336 308 F C -1.813 174.021 175.800 0.056 0.000 1.114 308 F CA -1.848 56.213 58.000 0.102 0.000 0.987 308 F CB 2.442 41.558 39.000 0.194 0.000 1.130 308 F HN 0.411 nan 8.300 nan 0.000 0.458 309 P HA 0.087 nan 4.420 nan 0.000 0.297 309 P C -0.500 176.893 177.300 0.155 0.000 1.307 309 P CA -0.646 62.468 63.100 0.024 0.000 0.773 309 P CB 1.112 32.808 31.700 -0.006 0.000 1.265 310 S N 0.076 115.802 115.700 0.043 0.000 4.139 310 S HA 0.185 4.655 4.470 -0.000 0.000 0.215 310 S C 0.619 175.273 174.600 0.090 0.000 1.390 310 S CA -0.553 57.759 58.200 0.187 0.000 0.885 310 S CB -2.233 61.034 63.200 0.111 0.000 1.560 310 S HN 0.168 nan 8.310 nan 0.000 0.449 311 I N 2.750 123.374 120.570 0.089 0.000 2.906 311 I HA -0.011 4.159 4.170 -0.000 0.000 0.302 311 I C 1.625 177.645 176.117 -0.163 0.000 1.220 311 I CA 1.318 62.611 61.300 -0.011 0.000 1.441 311 I CB 0.027 38.029 38.000 0.003 0.000 1.336 311 I HN 0.752 nan 8.210 nan 0.000 0.565 312 G N 4.032 112.753 108.800 -0.131 0.000 2.241 312 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 312 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 312 G C 0.816 175.770 174.900 0.090 0.000 0.998 312 G CA 0.420 45.410 45.100 -0.183 0.000 0.621 312 G HN 0.776 nan 8.290 nan 0.000 0.519 313 S N 0.444 116.175 115.700 0.051 0.000 2.557 313 S HA 0.588 5.058 4.470 -0.000 0.000 0.223 313 S C 1.569 176.215 174.600 0.077 0.000 0.969 313 S CA 0.841 59.101 58.200 0.100 0.000 0.927 313 S CB 0.689 63.931 63.200 0.070 0.000 0.806 313 S HN 1.386 nan 8.310 nan 0.000 0.489 314 G N 2.180 111.028 108.800 0.080 0.000 2.992 314 G HA2 0.257 4.217 3.960 -0.000 0.000 0.195 314 G HA3 0.257 4.217 3.960 -0.000 0.000 0.195 314 G C 1.048 176.003 174.900 0.092 0.000 2.032 314 G CA -0.513 44.632 45.100 0.075 0.000 0.831 314 G HN 0.303 nan 8.290 nan 0.000 0.647 315 R N 0.308 120.867 120.500 0.098 0.000 2.152 315 R HA 0.026 4.366 4.340 -0.000 0.000 0.232 315 R C 1.879 178.261 176.300 0.138 0.000 1.117 315 R CA 1.078 57.245 56.100 0.112 0.000 0.981 315 R CB -0.125 30.247 30.300 0.120 0.000 0.870 315 R HN 0.253 nan 8.270 nan 0.000 0.451 316 N N -0.837 117.966 118.700 0.170 0.000 2.398 316 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 316 N C 0.421 176.127 175.510 0.327 0.000 1.122 316 N CA 0.971 54.171 53.050 0.249 0.000 0.866 316 N CB 0.883 39.540 38.487 0.283 0.000 0.970 316 N HN 0.327 nan 8.380 nan 0.000 0.462 317 G N 0.225 109.162 108.800 0.227 0.000 2.160 317 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 317 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 317 G C -0.131 174.728 174.900 -0.068 0.000 1.008 317 G CA -0.312 44.859 45.100 0.118 0.000 0.724 317 G HN 0.232 nan 8.290 nan 0.000 0.514 318 F N 1.208 121.062 119.950 -0.160 0.000 2.484 318 F HA 0.416 4.943 4.527 -0.000 0.000 0.360 318 F C -1.132 174.333 175.800 -0.558 0.000 1.101 318 F CA -1.806 55.907 58.000 -0.478 0.000 1.251 318 F CB 0.614 39.541 39.000 -0.121 0.000 1.132 318 F HN -0.084 nan 8.300 nan 0.000 0.570 319 P HA -0.016 nan 4.420 nan 0.000 0.266 319 P C 0.288 177.519 177.300 -0.115 0.000 1.195 319 P CA -0.077 62.809 63.100 -0.357 0.000 0.768 319 P CB 0.603 32.066 31.700 -0.395 0.000 0.838 320 K N 2.378 122.749 120.400 -0.048 0.000 2.097 320 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 320 K C 1.796 178.433 176.600 0.062 0.000 1.050 320 K CA 1.514 57.817 56.287 0.026 0.000 0.938 320 K CB -0.229 32.289 32.500 0.030 0.000 0.718 320 K HN 0.578 nan 8.250 nan 0.000 0.442 321 Q N 0.695 120.519 119.800 0.040 0.000 2.079 321 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 321 Q C 1.627 177.669 176.000 0.069 0.000 0.974 321 Q CA 1.788 57.631 55.803 0.065 0.000 0.840 321 Q CB 0.018 28.782 28.738 0.043 0.000 0.898 321 Q HN 0.207 nan 8.270 nan 0.000 0.430 322 T N 0.875 115.458 114.554 0.048 0.000 2.674 322 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 322 T C 1.842 176.627 174.700 0.142 0.000 1.039 322 T CA 1.410 63.568 62.100 0.097 0.000 1.150 322 T CB -0.510 68.400 68.868 0.069 0.000 0.864 322 T HN 0.484 nan 8.240 nan 0.000 0.427 323 A N 1.633 124.540 122.820 0.146 0.000 1.883 323 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 323 A C 2.688 180.290 177.584 0.030 0.000 1.186 323 A CA 2.048 54.127 52.037 0.071 0.000 0.624 323 A CB -1.276 17.737 19.000 0.021 0.000 0.822 323 A HN 0.520 nan 8.150 nan 0.000 0.444 324 A N 0.374 123.255 122.820 0.102 0.000 1.883 324 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 324 A C 2.234 179.747 177.584 -0.118 0.000 1.186 324 A CA 1.959 54.035 52.037 0.065 0.000 0.624 324 A CB -0.778 18.388 19.000 0.277 0.000 0.822 324 A HN 0.799 nan 8.150 nan 0.000 0.444 325 Q N -0.400 119.392 119.800 -0.012 0.000 2.079 325 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 325 Q C 2.038 177.999 176.000 -0.066 0.000 0.974 325 Q CA 1.555 57.344 55.803 -0.023 0.000 0.840 325 Q CB -0.542 28.214 28.738 0.030 0.000 0.898 325 Q HN 0.601 nan 8.270 nan 0.000 0.430 326 L N 0.393 121.590 121.223 -0.043 0.000 2.056 326 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 326 L C 2.534 179.315 176.870 -0.149 0.000 1.078 326 L CA 0.860 55.670 54.840 -0.050 0.000 0.749 326 L CB -0.307 41.767 42.059 0.025 0.000 0.901 326 L HN 0.199 nan 8.230 nan 0.000 0.433 327 I N -0.364 120.058 120.570 -0.245 0.000 2.252 327 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 327 I C 2.370 178.205 176.117 -0.470 0.000 1.102 327 I CA 1.313 62.377 61.300 -0.394 0.000 1.385 327 I CB -0.180 37.531 38.000 -0.481 0.000 1.064 327 I HN 0.186 nan 8.210 nan 0.000 0.414 328 L N 0.592 121.522 121.223 -0.489 0.000 2.093 328 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 328 L C 2.616 179.370 176.870 -0.194 0.000 1.085 328 L CA 1.255 55.866 54.840 -0.380 0.000 0.755 328 L CB -0.542 41.324 42.059 -0.322 0.000 0.904 328 L HN 0.235 nan 8.230 nan 0.000 0.435 329 K N 0.729 121.041 120.400 -0.147 0.000 2.057 329 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 329 K C 2.118 178.675 176.600 -0.072 0.000 1.049 329 K CA 1.443 57.684 56.287 -0.077 0.000 0.931 329 K CB -0.102 32.366 32.500 -0.053 0.000 0.714 329 K HN 0.236 nan 8.250 nan 0.000 0.440 330 A N 1.275 124.026 122.820 -0.114 0.000 1.930 330 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 330 A C 2.079 179.611 177.584 -0.087 0.000 1.175 330 A CA 1.298 53.274 52.037 -0.102 0.000 0.627 330 A CB -0.495 18.421 19.000 -0.140 0.000 0.815 330 A HN 0.362 nan 8.150 nan 0.000 0.443 331 I N -0.769 119.716 120.570 -0.141 0.000 2.179 331 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 331 I C 2.863 179.091 176.117 0.185 0.000 1.088 331 I CA 1.569 62.850 61.300 -0.032 0.000 1.357 331 I CB -0.314 37.619 38.000 -0.112 0.000 1.051 331 I HN 0.416 nan 8.210 nan 0.000 0.409 332 S N -0.055 115.706 115.700 0.101 0.000 2.359 332 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 332 S C 2.303 176.987 174.600 0.140 0.000 1.035 332 S CA 2.131 60.416 58.200 0.143 0.000 1.018 332 S CB -0.406 62.831 63.200 0.062 0.000 0.876 332 S HN 0.481 nan 8.310 nan 0.000 0.448 333 S N -0.618 115.119 115.700 0.062 0.000 2.370 333 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 333 S C 1.724 176.319 174.600 -0.007 0.000 1.033 333 S CA 1.595 59.803 58.200 0.014 0.000 1.011 333 S CB -0.848 62.346 63.200 -0.011 0.000 0.852 333 S HN 0.759 nan 8.310 nan 0.000 0.457 334 Y N 0.771 120.987 120.300 -0.140 0.000 2.224 334 Y HA -0.046 4.504 4.550 0.000 0.000 0.289 334 Y C 1.281 176.972 175.900 -0.349 0.000 1.146 334 Y CA 1.787 59.706 58.100 -0.301 0.000 1.182 334 Y CB -0.395 37.780 38.460 -0.476 0.000 0.983 334 Y HN 0.354 nan 8.280 nan 0.000 0.524 335 F N -0.453 119.552 119.950 0.090 0.000 2.773 335 F HA 0.131 4.658 4.527 -0.000 0.000 0.304 335 F C 0.485 176.296 175.800 0.018 0.000 1.129 335 F CA -0.154 57.884 58.000 0.062 0.000 1.378 335 F CB -0.346 38.752 39.000 0.163 0.000 1.095 335 F HN -0.276 nan 8.300 nan 0.000 0.565 336 V N 1.046 120.951 119.914 -0.016 0.000 2.287 336 V HA 0.293 4.413 4.120 -0.000 0.000 0.246 336 V C 0.221 176.120 176.094 -0.326 0.000 1.165 336 V CA -0.004 62.128 62.300 -0.280 0.000 1.088 336 V CB -0.446 31.190 31.823 -0.311 0.000 1.242 336 V HN 0.274 nan 8.190 nan 0.000 0.497 337 S N 2.643 118.210 115.700 -0.221 0.000 2.580 337 S HA 0.253 4.723 4.470 -0.000 0.000 0.281 337 S C 0.650 175.314 174.600 0.107 0.000 1.129 337 S CA 0.075 58.209 58.200 -0.109 0.000 0.862 337 S CB 1.935 65.064 63.200 -0.118 0.000 1.090 337 S HN 0.727 nan 8.310 nan 0.000 0.451 338 T N 1.040 115.646 114.554 0.086 0.000 3.148 338 T HA 0.349 4.699 4.350 -0.000 0.000 0.253 338 T C 0.569 175.340 174.700 0.118 0.000 1.134 338 T CA 0.322 62.522 62.100 0.167 0.000 1.051 338 T CB -0.588 68.343 68.868 0.104 0.000 0.959 338 T HN 0.558 nan 8.240 nan 0.000 0.525 339 M N 2.399 122.051 119.600 0.087 0.000 2.259 339 M HA 0.431 4.911 4.480 -0.000 0.000 0.304 339 M C 0.003 176.349 176.300 0.075 0.000 1.019 339 M CA -0.824 54.513 55.300 0.061 0.000 0.922 339 M CB 2.460 35.077 32.600 0.029 0.000 1.600 339 M HN 0.160 nan 8.290 nan 0.000 0.433 340 S N 1.975 117.719 115.700 0.074 0.000 2.576 340 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 340 S C 0.130 174.790 174.600 0.100 0.000 1.352 340 S CA -0.333 57.920 58.200 0.089 0.000 1.021 340 S CB 0.814 64.052 63.200 0.064 0.000 0.887 340 S HN 0.809 nan 8.310 nan 0.000 0.542 341 S N 0.180 115.965 115.700 0.141 0.000 2.811 341 S HA 0.565 5.035 4.470 -0.000 0.000 0.311 341 S C 0.944 175.629 174.600 0.142 0.000 1.152 341 S CA -0.127 58.165 58.200 0.154 0.000 0.864 341 S CB 0.861 64.196 63.200 0.225 0.000 1.226 341 S HN 1.253 nan 8.310 nan 0.000 0.541 342 S N 0.104 115.886 115.700 0.137 0.000 2.414 342 S HA 0.187 4.657 4.470 -0.000 0.000 0.227 342 S C 0.713 175.381 174.600 0.113 0.000 1.022 342 S CA 0.077 58.339 58.200 0.104 0.000 0.958 342 S CB -0.956 62.295 63.200 0.085 0.000 0.797 342 S HN 0.644 nan 8.310 nan 0.000 0.493 343 I N 2.477 123.153 120.570 0.176 0.000 2.517 343 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 343 I C 1.015 177.158 176.117 0.043 0.000 1.106 343 I CA -0.273 61.121 61.300 0.157 0.000 1.402 343 I CB 0.825 39.020 38.000 0.326 0.000 1.399 343 I HN 0.094 nan 8.210 nan 0.000 0.535 344 K N 3.563 123.949 120.400 -0.023 0.000 2.425 344 K HA 0.257 4.577 4.320 -0.000 0.000 0.201 344 K C -0.031 176.474 176.600 -0.158 0.000 1.128 344 K CA 0.405 56.640 56.287 -0.087 0.000 1.000 344 K CB 0.865 33.343 32.500 -0.037 0.000 0.961 344 K HN 0.510 nan 8.250 nan 0.000 0.555 345 T N 1.115 115.572 114.554 -0.162 0.000 2.921 345 T HA 0.447 4.797 4.350 -0.000 0.000 0.297 345 T C -0.942 173.573 174.700 -0.309 0.000 1.013 345 T CA -0.558 61.374 62.100 -0.280 0.000 0.990 345 T CB 2.659 71.339 68.868 -0.313 0.000 1.023 345 T HN -0.302 nan 8.240 nan 0.000 0.447 346 V N 3.534 123.236 119.914 -0.353 0.000 2.487 346 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 346 V C -1.295 174.610 176.094 -0.315 0.000 1.028 346 V CA -1.028 61.160 62.300 -0.186 0.000 0.860 346 V CB 1.132 32.980 31.823 0.042 0.000 0.991 346 V HN 0.853 nan 8.190 nan 0.000 0.427 347 Y N 4.122 124.463 120.300 0.069 0.000 2.320 347 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 347 Y C -0.292 175.697 175.900 0.149 0.000 1.055 347 Y CA -0.579 57.522 58.100 0.000 0.000 1.143 347 Y CB 1.383 39.744 38.460 -0.166 0.000 1.193 347 Y HN 0.612 nan 8.280 nan 0.000 0.477 348 F N 4.196 124.187 119.950 0.067 0.000 2.361 348 F HA 0.564 5.091 4.527 -0.000 0.000 0.364 348 F C -0.955 174.820 175.800 -0.041 0.000 1.120 348 F CA -1.527 56.482 58.000 0.015 0.000 1.102 348 F CB 0.493 39.446 39.000 -0.079 0.000 1.183 348 F HN 0.170 nan 8.300 nan 0.000 0.476 349 V N 7.952 127.616 119.914 -0.417 0.000 2.347 349 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 349 V C -0.035 175.771 176.094 -0.480 0.000 1.021 349 V CA -0.678 61.409 62.300 -0.355 0.000 0.847 349 V CB 1.134 32.831 31.823 -0.210 0.000 0.990 349 V HN 0.573 nan 8.190 nan 0.000 0.444 350 L N 4.462 125.461 121.223 -0.374 0.000 2.317 350 L HA 0.529 4.869 4.340 -0.000 0.000 0.281 350 L C 0.245 177.103 176.870 -0.019 0.000 1.024 350 L CA -0.092 54.593 54.840 -0.258 0.000 0.810 350 L CB 1.721 43.622 42.059 -0.264 0.000 1.240 350 L HN 0.673 nan 8.230 nan 0.000 0.427 351 F N 0.526 120.389 119.950 -0.146 0.000 2.455 351 F HA 0.108 4.635 4.527 -0.000 0.000 0.278 351 F C 0.700 176.465 175.800 -0.059 0.000 0.887 351 F CA -0.434 57.511 58.000 -0.091 0.000 1.104 351 F CB 0.724 39.671 39.000 -0.088 0.000 0.949 351 F HN 0.648 nan 8.300 nan 0.000 0.750 352 D N 0.658 121.051 120.400 -0.013 0.000 2.372 352 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 352 D C 1.120 177.355 176.300 -0.109 0.000 1.121 352 D CA 0.474 54.422 54.000 -0.087 0.000 0.898 352 D CB 1.444 42.260 40.800 0.026 0.000 1.202 352 D HN 0.210 nan 8.370 nan 0.000 0.428 353 S N 1.321 116.948 115.700 -0.122 0.000 2.423 353 S HA -0.267 4.203 4.470 -0.000 0.000 0.231 353 S C 1.653 176.230 174.600 -0.039 0.000 1.014 353 S CA 0.989 59.135 58.200 -0.090 0.000 0.965 353 S CB -0.524 62.623 63.200 -0.087 0.000 0.785 353 S HN 0.715 nan 8.310 nan 0.000 0.495 354 E N 1.272 121.458 120.200 -0.024 0.000 2.047 354 E HA -0.104 4.245 4.350 -0.000 0.000 0.191 354 E C 1.978 178.588 176.600 0.016 0.000 0.987 354 E CA 1.255 57.653 56.400 -0.003 0.000 0.799 354 E CB -0.261 29.439 29.700 -0.001 0.000 0.752 354 E HN 0.591 nan 8.360 nan 0.000 0.449 355 S N 0.598 116.308 115.700 0.017 0.000 2.370 355 S HA -0.164 4.305 4.470 -0.000 0.000 0.226 355 S C 1.946 176.586 174.600 0.066 0.000 1.033 355 S CA 1.157 59.382 58.200 0.042 0.000 1.011 355 S CB -0.233 62.974 63.200 0.011 0.000 0.852 355 S HN 0.276 nan 8.310 nan 0.000 0.457 356 I N 1.328 121.915 120.570 0.030 0.000 2.179 356 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 356 I C 2.675 178.842 176.117 0.083 0.000 1.088 356 I CA 1.247 62.580 61.300 0.055 0.000 1.357 356 I CB -0.746 37.254 38.000 -0.000 0.000 1.051 356 I HN 0.374 nan 8.210 nan 0.000 0.409 357 G N 0.754 109.580 108.800 0.043 0.000 2.422 357 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 357 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 357 G C 1.702 176.630 174.900 0.047 0.000 1.146 357 G CA 0.641 45.762 45.100 0.035 0.000 0.769 357 G HN 0.309 nan 8.290 nan 0.000 0.547 358 I N -1.030 119.579 120.570 0.066 0.000 2.142 358 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 358 I C 2.421 178.599 176.117 0.101 0.000 1.078 358 I CA 1.260 62.605 61.300 0.076 0.000 1.343 358 I CB -0.249 37.804 38.000 0.089 0.000 1.046 358 I HN 0.230 nan 8.210 nan 0.000 0.405 359 Y N 0.621 120.946 120.300 0.041 0.000 2.200 359 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 359 Y C 2.471 178.395 175.900 0.039 0.000 1.137 359 Y CA 1.394 59.526 58.100 0.054 0.000 1.163 359 Y CB -0.021 38.486 38.460 0.079 0.000 0.988 359 Y HN -0.145 nan 8.280 nan 0.000 0.518 360 V N 0.369 120.332 119.914 0.082 0.000 2.407 360 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 360 V C 2.050 178.113 176.094 -0.051 0.000 1.055 360 V CA 2.213 64.519 62.300 0.011 0.000 1.049 360 V CB -0.538 31.313 31.823 0.045 0.000 0.662 360 V HN 0.463 nan 8.190 nan 0.000 0.455 361 Q N -0.064 119.713 119.800 -0.038 0.000 2.436 361 Q HA 0.025 4.365 4.340 -0.000 0.000 0.209 361 Q C 0.953 176.908 176.000 -0.076 0.000 0.965 361 Q CA 1.135 56.913 55.803 -0.042 0.000 0.910 361 Q CB 0.103 28.831 28.738 -0.017 0.000 0.980 361 Q HN 0.813 nan 8.270 nan 0.000 0.491 362 E N 0.944 121.057 120.200 -0.144 0.000 3.191 362 E HA 0.204 4.554 4.350 -0.000 0.000 0.303 362 E C -0.554 175.814 176.600 -0.386 0.000 1.197 362 E CA -0.426 55.862 56.400 -0.186 0.000 0.901 362 E CB 0.238 29.865 29.700 -0.122 0.000 1.446 362 E HN 0.148 nan 8.360 nan 0.000 0.385 363 M N 0.373 119.751 119.600 -0.369 0.000 2.162 363 M HA 0.835 5.315 4.480 -0.000 0.000 0.356 363 M C 0.259 176.491 176.300 -0.114 0.000 1.303 363 M CA -0.544 54.647 55.300 -0.182 0.000 1.116 363 M CB 0.258 32.779 32.600 -0.131 0.000 1.632 363 M HN 0.482 nan 8.290 nan 0.000 0.469 364 A N 0.000 122.773 122.820 -0.078 0.000 2.254 364 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 364 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 364 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486