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 3ehf_1_D DATA FIRST_RESID 178 DATA SEQUENCE EERQRIARDL HDTLGQKLSL IGLKSDLARK LIYKDPEQAA RELKSVQQTA DATA SEQUENCE RTSLNEVRKI VSSXKGIRLK DELINIKQIL EAADIXFIYE EXXWPENISL DATA SEQUENCE LNENILSXCL KEAVTNVVKH SQAKTCRVDI QQLWKEVVIT VSDDGTFKGE DATA SEQUENCE XXXXXXXHGL LGXRERLEFA NGSLHIDTEN GTKLTXAIPN 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 178 E HA 0.000 nan 4.350 nan 0.000 0.291 178 E C 0.000 176.600 176.600 -0.000 0.000 1.382 178 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 178 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 179 E N 0.197 120.397 120.200 0.000 0.000 2.013 179 E HA 0.212 4.562 4.350 0.000 0.000 0.196 179 E C 2.479 179.083 176.600 0.008 0.000 0.964 179 E CA 2.375 58.779 56.400 0.006 0.000 0.854 179 E CB -1.144 28.562 29.700 0.010 0.000 0.816 179 E HN 1.138 nan 8.360 nan 0.000 0.489 180 R N 0.068 120.573 120.500 0.008 0.000 2.159 180 R HA -0.085 4.255 4.340 0.000 0.000 0.237 180 R C 2.773 179.076 176.300 0.006 0.000 1.131 180 R CA 2.918 59.023 56.100 0.008 0.000 0.982 180 R CB -1.986 28.319 30.300 0.008 0.000 0.868 180 R HN 0.847 nan 8.270 nan 0.000 0.453 181 Q N -0.628 119.173 119.800 0.002 0.000 2.077 181 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 181 Q C 2.685 178.689 176.000 0.006 0.000 0.989 181 Q CA 3.444 59.246 55.803 -0.000 0.000 0.853 181 Q CB -1.225 27.510 28.738 -0.005 0.000 0.907 181 Q HN 0.905 nan 8.270 nan 0.000 0.418 182 R N 0.135 120.640 120.500 0.008 0.000 2.062 182 R HA 0.112 4.452 4.340 0.000 0.000 0.231 182 R C 2.473 178.783 176.300 0.017 0.000 1.136 182 R CA 1.608 57.716 56.100 0.013 0.000 0.948 182 R CB -1.130 29.177 30.300 0.011 0.000 0.845 182 R HN 0.714 nan 8.270 nan 0.000 0.430 183 I N 1.383 121.962 120.570 0.016 0.000 2.423 183 I HA -0.205 3.965 4.170 0.000 0.000 0.254 183 I C 2.954 179.086 176.117 0.025 0.000 1.151 183 I CA 1.384 62.695 61.300 0.018 0.000 1.421 183 I CB -0.322 37.687 38.000 0.015 0.000 1.079 183 I HN 0.491 nan 8.210 nan 0.000 0.431 184 A N 0.883 123.717 122.820 0.023 0.000 1.877 184 A HA -0.244 4.076 4.320 0.000 0.000 0.216 184 A C 2.745 180.362 177.584 0.055 0.000 1.186 184 A CA 2.593 54.648 52.037 0.030 0.000 0.620 184 A CB -1.028 17.979 19.000 0.011 0.000 0.822 184 A HN 0.369 nan 8.150 nan 0.000 0.443 185 R N -0.055 120.473 120.500 0.046 0.000 2.096 185 R HA -0.173 4.167 4.340 0.000 0.000 0.235 185 R C 1.780 178.130 176.300 0.083 0.000 1.127 185 R CA 2.143 58.285 56.100 0.071 0.000 0.968 185 R CB -1.602 28.725 30.300 0.045 0.000 0.861 185 R HN 0.636 nan 8.270 nan 0.000 0.440 186 D N 0.170 120.600 120.400 0.050 0.000 2.097 186 D HA -0.090 4.550 4.640 0.000 0.000 0.197 186 D C 1.935 178.254 176.300 0.032 0.000 0.984 186 D CA 1.269 55.289 54.000 0.032 0.000 0.826 186 D CB -0.369 40.443 40.800 0.020 0.000 0.973 186 D HN 0.265 nan 8.370 nan 0.000 0.460 187 L N 0.488 121.738 121.223 0.045 0.000 1.970 187 L HA -0.218 4.122 4.340 0.000 0.000 0.212 187 L C 2.305 179.205 176.870 0.050 0.000 1.071 187 L CA 2.024 56.889 54.840 0.042 0.000 0.751 187 L CB -0.999 41.089 42.059 0.048 0.000 0.889 187 L HN 0.146 nan 8.230 nan 0.000 0.432 188 H N -0.854 118.215 119.070 -0.001 0.000 2.319 188 H HA -0.192 4.364 4.556 0.000 0.000 0.297 188 H C 1.931 177.258 175.328 -0.001 0.000 1.097 188 H CA 2.418 58.465 56.048 -0.001 0.000 1.285 188 H CB -0.258 29.503 29.762 -0.001 0.000 1.368 188 H HN 0.471 nan 8.280 nan 0.000 0.495 189 D N -1.032 119.293 120.400 -0.125 0.000 2.091 189 D HA -0.136 4.505 4.640 0.000 0.000 0.199 189 D C 2.349 178.565 176.300 -0.140 0.000 0.980 189 D CA 2.252 56.150 54.000 -0.170 0.000 0.831 189 D CB -0.540 40.249 40.800 -0.019 0.000 0.987 189 D HN 0.623 nan 8.370 nan 0.000 0.460 190 T N -0.584 113.926 114.554 -0.075 0.000 2.735 190 T HA -0.034 4.316 4.350 0.000 0.000 0.256 190 T C 2.420 177.081 174.700 -0.064 0.000 1.042 190 T CA 0.442 62.508 62.100 -0.057 0.000 1.147 190 T CB -0.735 68.114 68.868 -0.031 0.000 0.865 190 T HN 0.036 nan 8.240 nan 0.000 0.421 191 L N 1.158 122.349 121.223 -0.054 0.000 2.191 191 L HA 0.092 4.432 4.340 0.000 0.000 0.212 191 L C 2.977 179.807 176.870 -0.067 0.000 1.103 191 L CA 1.205 56.018 54.840 -0.045 0.000 0.769 191 L CB -0.847 41.198 42.059 -0.023 0.000 0.908 191 L HN 0.582 nan 8.230 nan 0.000 0.438 192 G N 0.112 108.837 108.800 -0.125 0.000 2.453 192 G HA2 -0.324 3.636 3.960 0.000 0.000 0.215 192 G HA3 -0.324 3.636 3.960 0.000 0.000 0.215 192 G C 1.351 176.177 174.900 -0.124 0.000 1.201 192 G CA 0.808 45.805 45.100 -0.171 0.000 0.784 192 G HN 0.573 nan 8.290 nan 0.000 0.545 193 Q N 0.033 119.759 119.800 -0.124 0.000 2.234 193 Q HA 0.024 4.364 4.340 0.000 0.000 0.206 193 Q C 2.224 178.192 176.000 -0.052 0.000 0.980 193 Q CA 1.561 57.316 55.803 -0.079 0.000 0.869 193 Q CB -0.182 28.516 28.738 -0.067 0.000 0.912 193 Q HN 0.409 nan 8.270 nan 0.000 0.436 194 K N 0.390 120.761 120.400 -0.049 0.000 2.098 194 K HA 0.087 4.407 4.320 0.000 0.000 0.203 194 K C 2.024 178.607 176.600 -0.027 0.000 1.051 194 K CA 0.760 57.027 56.287 -0.033 0.000 0.957 194 K CB 0.048 32.531 32.500 -0.029 0.000 0.738 194 K HN 0.175 nan 8.250 nan 0.000 0.447 195 L N 0.544 121.749 121.223 -0.029 0.000 2.093 195 L HA -0.163 4.177 4.340 0.000 0.000 0.208 195 L C 2.603 179.462 176.870 -0.018 0.000 1.085 195 L CA 0.873 55.701 54.840 -0.020 0.000 0.755 195 L CB -0.333 41.716 42.059 -0.018 0.000 0.904 195 L HN 0.175 nan 8.230 nan 0.000 0.435 196 S N 0.096 115.781 115.700 -0.025 0.000 2.348 196 S HA -0.216 4.254 4.470 0.000 0.000 0.221 196 S C 1.959 176.549 174.600 -0.017 0.000 1.033 196 S CA 1.518 59.705 58.200 -0.021 0.000 1.010 196 S CB -0.304 62.878 63.200 -0.030 0.000 0.891 196 S HN 0.273 nan 8.310 nan 0.000 0.442 197 L N 2.130 123.340 121.223 -0.020 0.000 1.997 197 L HA -0.112 4.228 4.340 0.000 0.000 0.216 197 L C 2.101 178.963 176.870 -0.012 0.000 1.074 197 L CA 1.916 56.746 54.840 -0.016 0.000 0.763 197 L CB -0.938 41.110 42.059 -0.018 0.000 0.890 197 L HN 0.468 nan 8.230 nan 0.000 0.434 198 I N -0.639 119.923 120.570 -0.013 0.000 2.194 198 I HA -0.315 3.855 4.170 0.000 0.000 0.246 198 I C 2.471 178.583 176.117 -0.007 0.000 1.093 198 I CA 1.405 62.699 61.300 -0.010 0.000 1.355 198 I CB -1.247 36.747 38.000 -0.010 0.000 1.046 198 I HN 0.488 nan 8.210 nan 0.000 0.413 199 G N 1.309 110.106 108.800 -0.006 0.000 2.587 199 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 199 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 199 G C 1.614 176.512 174.900 -0.002 0.000 1.240 199 G CA 0.681 45.779 45.100 -0.003 0.000 0.794 199 G HN 0.265 nan 8.290 nan 0.000 0.580 200 L N 0.008 121.229 121.223 -0.003 0.000 2.042 200 L HA -0.117 4.223 4.340 0.000 0.000 0.210 200 L C 3.046 179.915 176.870 -0.002 0.000 1.076 200 L CA 1.522 56.361 54.840 -0.002 0.000 0.749 200 L CB -0.446 41.611 42.059 -0.003 0.000 0.893 200 L HN 0.239 nan 8.230 nan 0.000 0.432 201 K N -0.107 120.290 120.400 -0.004 0.000 2.062 201 K HA -0.096 4.224 4.320 0.000 0.000 0.205 201 K C 2.374 178.972 176.600 -0.003 0.000 1.051 201 K CA 1.571 57.856 56.287 -0.004 0.000 0.941 201 K CB -0.049 32.447 32.500 -0.006 0.000 0.719 201 K HN 0.388 nan 8.250 nan 0.000 0.440 202 S N 1.599 117.297 115.700 -0.003 0.000 2.348 202 S HA -0.228 4.242 4.470 0.000 0.000 0.221 202 S C 1.816 176.417 174.600 0.001 0.000 1.033 202 S CA 1.777 59.975 58.200 -0.003 0.000 1.010 202 S CB -0.711 62.488 63.200 -0.003 0.000 0.891 202 S HN 0.317 nan 8.310 nan 0.000 0.442 203 D N 1.380 121.783 120.400 0.004 0.000 2.149 203 D HA -0.174 4.466 4.640 0.000 0.000 0.194 203 D C 1.854 178.160 176.300 0.011 0.000 1.001 203 D CA 1.240 55.245 54.000 0.008 0.000 0.849 203 D CB -0.402 40.403 40.800 0.008 0.000 0.939 203 D HN 0.278 nan 8.370 nan 0.000 0.449 204 L N 0.658 121.886 121.223 0.007 0.000 1.989 204 L HA -0.054 4.286 4.340 0.000 0.000 0.211 204 L C 2.238 179.112 176.870 0.007 0.000 1.071 204 L CA 2.383 57.228 54.840 0.007 0.000 0.749 204 L CB -1.367 40.694 42.059 0.003 0.000 0.890 204 L HN 0.134 nan 8.230 nan 0.000 0.431 205 A N -0.556 122.265 122.820 0.001 0.000 1.978 205 A HA -0.249 4.071 4.320 0.000 0.000 0.220 205 A C 2.551 180.132 177.584 -0.005 0.000 1.170 205 A CA 1.803 53.836 52.037 -0.007 0.000 0.636 205 A CB -0.655 18.337 19.000 -0.013 0.000 0.810 205 A HN 0.541 nan 8.150 nan 0.000 0.448 206 R N 0.067 120.571 120.500 0.007 0.000 2.066 206 R HA -0.106 4.234 4.340 0.000 0.000 0.232 206 R C 1.893 178.224 176.300 0.052 0.000 1.131 206 R CA 1.661 57.774 56.100 0.022 0.000 0.955 206 R CB -0.273 30.045 30.300 0.029 0.000 0.851 206 R HN 0.494 nan 8.270 nan 0.000 0.432 207 K N 0.330 120.759 120.400 0.048 0.000 2.281 207 K HA -0.126 4.194 4.320 0.000 0.000 0.203 207 K C 1.902 178.545 176.600 0.072 0.000 1.046 207 K CA 1.021 57.345 56.287 0.062 0.000 0.938 207 K CB 0.014 32.538 32.500 0.039 0.000 0.737 207 K HN 0.318 nan 8.250 nan 0.000 0.458 208 L N -0.022 121.227 121.223 0.043 0.000 2.408 208 L HA 0.023 4.363 4.340 0.000 0.000 0.215 208 L C 2.027 178.900 176.870 0.004 0.000 1.081 208 L CA 0.095 54.952 54.840 0.029 0.000 0.840 208 L CB -0.304 41.759 42.059 0.008 0.000 1.002 208 L HN 0.054 nan 8.230 nan 0.000 0.468 209 I N 0.053 120.589 120.570 -0.056 0.000 2.130 209 I HA -0.442 3.728 4.170 0.000 0.000 0.241 209 I C 2.419 178.383 176.117 -0.255 0.000 1.023 209 I CA 2.350 63.519 61.300 -0.219 0.000 1.293 209 I CB -0.517 37.238 38.000 -0.409 0.000 1.001 209 I HN 0.146 nan 8.210 nan 0.000 0.407 210 Y N 0.025 120.324 120.300 -0.001 0.000 2.206 210 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 210 Y C 2.543 178.443 175.900 -0.001 0.000 1.123 210 Y CA 1.169 59.268 58.100 -0.001 0.000 1.142 210 Y CB -0.473 37.986 38.460 -0.001 0.000 1.006 210 Y HN 0.002 nan 8.280 nan 0.000 0.518 211 K N -0.823 119.674 120.400 0.162 0.000 2.062 211 K HA -0.108 4.212 4.320 0.000 0.000 0.205 211 K C 0.021 176.649 176.600 0.047 0.000 1.051 211 K CA 1.441 57.783 56.287 0.092 0.000 0.941 211 K CB 0.089 32.635 32.500 0.077 0.000 0.719 211 K HN 0.046 nan 8.250 nan 0.000 0.440 212 D N -0.515 119.903 120.400 0.029 0.000 2.405 212 D HA 0.118 4.758 4.640 0.000 0.000 0.264 212 D C -2.111 174.182 176.300 -0.011 0.000 1.240 212 D CA -2.104 51.901 54.000 0.009 0.000 0.893 212 D CB 1.236 42.041 40.800 0.009 0.000 1.198 212 D HN -0.148 nan 8.370 nan 0.000 0.514 213 P HA -0.134 nan 4.420 nan 0.000 0.216 213 P C 1.212 178.490 177.300 -0.036 0.000 1.153 213 P CA 0.756 63.827 63.100 -0.049 0.000 0.848 213 P CB 0.764 32.431 31.700 -0.055 0.000 0.787 214 E N -0.063 120.123 120.200 -0.023 0.000 2.110 214 E HA -0.203 4.147 4.350 0.000 0.000 0.193 214 E C 2.170 178.760 176.600 -0.017 0.000 0.988 214 E CA 1.138 57.526 56.400 -0.019 0.000 0.804 214 E CB -0.525 29.167 29.700 -0.013 0.000 0.745 214 E HN 0.191 nan 8.360 nan 0.000 0.458 215 Q N 0.304 120.096 119.800 -0.013 0.000 2.119 215 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 215 Q C 1.905 177.896 176.000 -0.015 0.000 0.972 215 Q CA 1.645 57.442 55.803 -0.011 0.000 0.847 215 Q CB -0.371 28.364 28.738 -0.005 0.000 0.903 215 Q HN 0.211 nan 8.270 nan 0.000 0.433 216 A N 0.339 123.147 122.820 -0.021 0.000 1.883 216 A HA -0.120 4.200 4.320 0.000 0.000 0.217 216 A C 2.291 179.858 177.584 -0.027 0.000 1.186 216 A CA 2.005 54.026 52.037 -0.027 0.000 0.624 216 A CB -1.230 17.743 19.000 -0.044 0.000 0.822 216 A HN 0.504 nan 8.150 nan 0.000 0.444 217 A N -0.711 122.091 122.820 -0.030 0.000 1.933 217 A HA -0.164 4.156 4.320 0.000 0.000 0.218 217 A C 2.263 179.836 177.584 -0.020 0.000 1.175 217 A CA 1.658 53.679 52.037 -0.027 0.000 0.628 217 A CB -0.449 18.535 19.000 -0.027 0.000 0.814 217 A HN 0.539 nan 8.150 nan 0.000 0.444 218 R N -0.602 119.888 120.500 -0.017 0.000 2.066 218 R HA -0.104 4.236 4.340 0.000 0.000 0.232 218 R C 2.186 178.479 176.300 -0.012 0.000 1.131 218 R CA 1.366 57.459 56.100 -0.013 0.000 0.955 218 R CB -0.192 30.101 30.300 -0.011 0.000 0.851 218 R HN 0.531 nan 8.270 nan 0.000 0.432 219 E N 0.930 121.123 120.200 -0.012 0.000 2.033 219 E HA -0.233 4.117 4.350 0.000 0.000 0.199 219 E C 2.138 178.730 176.600 -0.012 0.000 1.011 219 E CA 1.314 57.707 56.400 -0.011 0.000 0.815 219 E CB -0.516 29.178 29.700 -0.009 0.000 0.755 219 E HN 0.333 nan 8.360 nan 0.000 0.451 220 L N 0.973 122.188 121.223 -0.014 0.000 2.137 220 L HA -0.236 4.104 4.340 0.000 0.000 0.213 220 L C 2.551 179.414 176.870 -0.013 0.000 1.085 220 L CA 1.406 56.238 54.840 -0.015 0.000 0.760 220 L CB -0.545 41.503 42.059 -0.018 0.000 0.893 220 L HN 0.085 nan 8.230 nan 0.000 0.434 221 K N -0.454 119.939 120.400 -0.013 0.000 2.057 221 K HA -0.185 4.135 4.320 0.000 0.000 0.207 221 K C 2.451 179.044 176.600 -0.011 0.000 1.049 221 K CA 1.716 57.996 56.287 -0.012 0.000 0.931 221 K CB -0.247 32.246 32.500 -0.011 0.000 0.714 221 K HN 0.224 nan 8.250 nan 0.000 0.440 222 S N 0.567 116.261 115.700 -0.010 0.000 2.423 222 S HA -0.080 4.390 4.470 0.000 0.000 0.231 222 S C 1.954 176.548 174.600 -0.010 0.000 1.014 222 S CA 0.739 58.933 58.200 -0.010 0.000 0.965 222 S CB -0.053 63.142 63.200 -0.009 0.000 0.785 222 S HN 0.060 nan 8.310 nan 0.000 0.495 223 V N 1.707 121.615 119.914 -0.010 0.000 2.270 223 V HA -0.174 3.946 4.120 0.000 0.000 0.245 223 V C 2.692 178.780 176.094 -0.010 0.000 1.043 223 V CA 2.118 64.412 62.300 -0.010 0.000 1.014 223 V CB -0.766 31.051 31.823 -0.010 0.000 0.645 223 V HN 0.564 nan 8.190 nan 0.000 0.447 224 Q N -0.628 119.166 119.800 -0.010 0.000 2.030 224 Q HA -0.325 4.015 4.340 0.000 0.000 0.204 224 Q C 2.355 178.350 176.000 -0.009 0.000 0.986 224 Q CA 2.144 57.941 55.803 -0.009 0.000 0.843 224 Q CB -0.279 28.453 28.738 -0.010 0.000 0.904 224 Q HN 0.652 nan 8.270 nan 0.000 0.420 225 Q N -0.277 119.517 119.800 -0.010 0.000 2.112 225 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 225 Q C 2.166 178.160 176.000 -0.010 0.000 0.987 225 Q CA 1.936 57.734 55.803 -0.010 0.000 0.858 225 Q CB -0.088 28.644 28.738 -0.010 0.000 0.905 225 Q HN 0.383 nan 8.270 nan 0.000 0.420 226 T N 0.481 115.028 114.554 -0.011 0.000 2.607 226 T HA -0.248 4.102 4.350 0.000 0.000 0.267 226 T C 1.815 176.508 174.700 -0.011 0.000 1.049 226 T CA 1.509 63.602 62.100 -0.012 0.000 1.162 226 T CB -0.522 68.338 68.868 -0.013 0.000 0.863 226 T HN 0.471 nan 8.240 nan 0.000 0.424 227 A N 1.362 124.176 122.820 -0.010 0.000 1.948 227 A HA -0.193 4.127 4.320 0.000 0.000 0.220 227 A C 2.334 179.913 177.584 -0.009 0.000 1.177 227 A CA 2.030 54.061 52.037 -0.009 0.000 0.636 227 A CB -0.602 18.393 19.000 -0.008 0.000 0.815 227 A HN 0.406 nan 8.150 nan 0.000 0.449 228 R N -0.723 119.772 120.500 -0.009 0.000 2.082 228 R HA -0.138 4.202 4.340 0.000 0.000 0.234 228 R C 2.630 178.925 176.300 -0.009 0.000 1.136 228 R CA 2.341 58.436 56.100 -0.008 0.000 0.935 228 R CB -0.806 29.489 30.300 -0.008 0.000 0.842 228 R HN 0.745 nan 8.270 nan 0.000 0.430 229 T N -1.980 112.569 114.554 -0.010 0.000 2.915 229 T HA -0.039 4.311 4.350 0.000 0.000 0.269 229 T C 1.901 176.595 174.700 -0.011 0.000 1.071 229 T CA 1.550 63.644 62.100 -0.010 0.000 1.132 229 T CB -0.155 68.706 68.868 -0.011 0.000 0.878 229 T HN 0.079 nan 8.240 nan 0.000 0.479 230 S N 1.511 117.205 115.700 -0.011 0.000 2.368 230 S HA 0.096 4.566 4.470 0.000 0.000 0.224 230 S C 1.892 176.487 174.600 -0.009 0.000 1.029 230 S CA 1.032 59.225 58.200 -0.012 0.000 0.988 230 S CB -0.604 62.588 63.200 -0.012 0.000 0.838 230 S HN 0.390 nan 8.310 nan 0.000 0.462 231 L N 1.991 123.210 121.223 -0.008 0.000 1.989 231 L HA -0.227 4.113 4.340 0.000 0.000 0.211 231 L C 2.509 179.376 176.870 -0.006 0.000 1.071 231 L CA 1.615 56.452 54.840 -0.006 0.000 0.749 231 L CB -0.647 41.408 42.059 -0.005 0.000 0.890 231 L HN 0.328 nan 8.230 nan 0.000 0.431 232 N N -0.125 118.571 118.700 -0.007 0.000 2.037 232 N HA -0.271 4.469 4.740 0.000 0.000 0.196 232 N C 1.738 177.244 175.510 -0.007 0.000 1.034 232 N CA 1.849 54.895 53.050 -0.007 0.000 0.861 232 N CB -0.108 38.374 38.487 -0.008 0.000 1.039 232 N HN 0.206 nan 8.380 nan 0.000 0.427 233 E N -0.375 119.821 120.200 -0.008 0.000 2.160 233 E HA -0.092 4.258 4.350 0.000 0.000 0.195 233 E C 2.064 178.661 176.600 -0.005 0.000 0.991 233 E CA 0.905 57.300 56.400 -0.008 0.000 0.810 233 E CB -0.246 29.447 29.700 -0.011 0.000 0.742 233 E HN 0.388 nan 8.360 nan 0.000 0.466 234 V N 0.773 120.684 119.914 -0.004 0.000 2.535 234 V HA -0.164 3.956 4.120 0.000 0.000 0.246 234 V C 2.757 178.851 176.094 -0.000 0.000 1.045 234 V CA 1.842 64.141 62.300 -0.001 0.000 1.058 234 V CB -1.065 30.757 31.823 -0.001 0.000 0.689 234 V HN 0.225 nan 8.190 nan 0.000 0.461 235 R N 1.191 121.690 120.500 -0.002 0.000 2.096 235 R HA -0.222 4.118 4.340 0.000 0.000 0.240 235 R C 2.198 178.497 176.300 -0.001 0.000 1.139 235 R CA 2.150 58.249 56.100 -0.001 0.000 0.952 235 R CB -1.125 29.174 30.300 -0.003 0.000 0.854 235 R HN 0.601 nan 8.270 nan 0.000 0.436 236 K N -0.138 120.261 120.400 -0.002 0.000 2.009 236 K HA -0.034 4.286 4.320 0.000 0.000 0.210 236 K C 2.268 178.868 176.600 0.001 0.000 1.049 236 K CA 1.705 57.991 56.287 -0.002 0.000 0.929 236 K CB -0.391 32.106 32.500 -0.003 0.000 0.714 236 K HN 0.415 nan 8.250 nan 0.000 0.440 237 I N 1.545 122.117 120.570 0.002 0.000 2.454 237 I HA -0.235 3.935 4.170 0.000 0.000 0.254 237 I C 2.396 178.517 176.117 0.007 0.000 1.156 237 I CA 0.838 62.141 61.300 0.006 0.000 1.433 237 I CB -0.257 37.747 38.000 0.007 0.000 1.082 237 I HN 0.027 nan 8.210 nan 0.000 0.432 238 V N -3.317 116.600 119.914 0.006 0.000 2.379 238 V HA -0.174 3.946 4.120 0.000 0.000 0.245 238 V C 2.373 178.471 176.094 0.007 0.000 1.044 238 V CA 1.782 64.086 62.300 0.006 0.000 1.036 238 V CB -0.875 30.951 31.823 0.005 0.000 0.664 238 V HN 0.244 nan 8.190 nan 0.000 0.453 239 S N 0.523 116.226 115.700 0.006 0.000 2.372 239 S HA -0.157 4.313 4.470 0.000 0.000 0.227 239 S C 1.511 176.116 174.600 0.009 0.000 1.044 239 S CA 1.643 59.847 58.200 0.007 0.000 1.050 239 S CB -0.500 62.702 63.200 0.004 0.000 0.901 239 S HN 0.750 nan 8.310 nan 0.000 0.447 243 G N 2.865 111.673 108.800 0.015 0.000 3.373 243 G HA2 -0.062 3.898 3.960 0.000 0.000 0.685 243 G HA3 -0.062 3.898 3.960 0.000 0.000 0.685 243 G C -0.543 174.369 174.900 0.019 0.000 1.166 243 G CA -0.765 44.345 45.100 0.017 0.000 1.063 243 G HN 0.032 nan 8.290 nan 0.000 0.481 244 I N 2.964 123.545 120.570 0.018 0.000 3.015 244 I HA -0.048 4.122 4.170 0.000 0.000 0.309 244 I C 1.402 177.536 176.117 0.030 0.000 1.229 244 I CA 0.543 61.854 61.300 0.019 0.000 1.430 244 I CB -0.156 37.853 38.000 0.015 0.000 1.347 244 I HN 0.424 nan 8.210 nan 0.000 0.544 245 R N 4.746 125.269 120.500 0.037 0.000 2.637 245 R HA 0.123 4.463 4.340 0.000 0.000 0.269 245 R C 0.988 177.336 176.300 0.080 0.000 1.089 245 R CA -0.736 55.401 56.100 0.062 0.000 1.177 245 R CB 0.628 30.969 30.300 0.068 0.000 1.091 245 R HN 0.451 nan 8.270 nan 0.000 0.540 246 L N 2.156 123.456 121.223 0.128 0.000 2.109 246 L HA -0.043 4.297 4.340 0.000 0.000 0.207 246 L C 2.061 179.052 176.870 0.200 0.000 1.086 246 L CA 1.856 56.785 54.840 0.149 0.000 0.760 246 L CB -0.344 41.795 42.059 0.135 0.000 0.910 246 L HN 0.556 nan 8.230 nan 0.000 0.437 247 K N -0.684 119.871 120.400 0.258 0.000 2.147 247 K HA -0.160 4.160 4.320 0.000 0.000 0.205 247 K C 1.619 178.239 176.600 0.034 0.000 1.049 247 K CA 1.383 57.750 56.287 0.134 0.000 0.936 247 K CB -0.023 32.471 32.500 -0.010 0.000 0.722 247 K HN 0.390 nan 8.250 nan 0.000 0.446 248 D N 0.481 120.903 120.400 0.037 0.000 2.117 248 D HA -0.166 4.474 4.640 0.000 0.000 0.197 248 D C 1.774 178.069 176.300 -0.008 0.000 0.987 248 D CA 1.127 55.131 54.000 0.006 0.000 0.829 248 D CB 0.020 40.828 40.800 0.012 0.000 0.961 248 D HN 0.178 nan 8.370 nan 0.000 0.460 249 E N 0.281 120.485 120.200 0.006 0.000 2.208 249 E HA -0.083 4.267 4.350 0.000 0.000 0.193 249 E C 1.860 178.429 176.600 -0.051 0.000 0.988 249 E CA 0.125 56.515 56.400 -0.016 0.000 0.828 249 E CB -0.222 29.479 29.700 0.002 0.000 0.763 249 E HN 0.074 nan 8.360 nan 0.000 0.478 250 L N 0.310 121.506 121.223 -0.044 0.000 2.005 250 L HA -0.053 4.287 4.340 0.000 0.000 0.207 250 L C 2.036 178.802 176.870 -0.173 0.000 1.072 250 L CA 1.576 56.349 54.840 -0.112 0.000 0.744 250 L CB -0.612 41.386 42.059 -0.101 0.000 0.895 250 L HN 0.218 nan 8.230 nan 0.000 0.433 251 I N -0.416 120.084 120.570 -0.115 0.000 2.208 251 I HA -0.332 3.838 4.170 0.000 0.000 0.245 251 I C 2.284 178.319 176.117 -0.137 0.000 1.097 251 I CA 1.538 62.771 61.300 -0.112 0.000 1.363 251 I CB -0.645 37.316 38.000 -0.065 0.000 1.051 251 I HN 0.384 nan 8.210 nan 0.000 0.413 252 N N 1.689 120.322 118.700 -0.110 0.000 2.036 252 N HA -0.225 4.515 4.740 0.000 0.000 0.195 252 N C 1.894 177.312 175.510 -0.153 0.000 1.037 252 N CA 2.012 55.001 53.050 -0.103 0.000 0.855 252 N CB -0.321 38.125 38.487 -0.068 0.000 1.033 252 N HN 0.557 nan 8.380 nan 0.000 0.423 253 I N -1.817 118.630 120.570 -0.205 0.000 2.493 253 I HA -0.127 4.043 4.170 0.000 0.000 0.254 253 I C 2.082 177.905 176.117 -0.491 0.000 1.160 253 I CA 1.219 62.350 61.300 -0.282 0.000 1.445 253 I CB -0.395 37.456 38.000 -0.248 0.000 1.086 253 I HN 0.127 nan 8.210 nan 0.000 0.433 254 K N 1.145 121.196 120.400 -0.582 0.000 2.009 254 K HA -0.216 4.104 4.320 0.000 0.000 0.210 254 K C 2.246 178.677 176.600 -0.282 0.000 1.049 254 K CA 2.012 57.934 56.287 -0.607 0.000 0.929 254 K CB -0.108 32.197 32.500 -0.325 0.000 0.714 254 K HN 0.524 nan 8.250 nan 0.000 0.440 255 Q N 0.283 119.973 119.800 -0.184 0.000 1.993 255 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 255 Q C 2.208 178.152 176.000 -0.093 0.000 0.984 255 Q CA 1.383 57.123 55.803 -0.104 0.000 0.837 255 Q CB -0.201 28.490 28.738 -0.079 0.000 0.902 255 Q HN 0.340 nan 8.270 nan 0.000 0.423 256 I N 1.150 121.656 120.570 -0.105 0.000 2.113 256 I HA -0.321 3.849 4.170 0.000 0.000 0.242 256 I C 2.487 178.565 176.117 -0.066 0.000 1.064 256 I CA 1.576 62.829 61.300 -0.078 0.000 1.320 256 I CB -1.319 36.634 38.000 -0.079 0.000 1.028 256 I HN 0.249 nan 8.210 nan 0.000 0.406 257 L N 0.228 121.393 121.223 -0.096 0.000 1.989 257 L HA -0.225 4.115 4.340 0.000 0.000 0.211 257 L C 2.585 179.450 176.870 -0.009 0.000 1.071 257 L CA 1.493 56.307 54.840 -0.043 0.000 0.749 257 L CB -0.637 41.395 42.059 -0.046 0.000 0.890 257 L HN 0.287 nan 8.230 nan 0.000 0.431 258 E N -0.255 119.932 120.200 -0.022 0.000 2.171 258 E HA -0.255 4.095 4.350 0.000 0.000 0.197 258 E C 2.139 178.741 176.600 0.003 0.000 0.997 258 E CA 1.248 57.652 56.400 0.008 0.000 0.810 258 E CB -0.101 29.602 29.700 0.004 0.000 0.738 258 E HN 0.553 nan 8.360 nan 0.000 0.467 259 A N 0.961 123.774 122.820 -0.011 0.000 1.975 259 A HA 0.171 4.492 4.320 0.000 0.000 0.215 259 A C 2.238 179.819 177.584 -0.006 0.000 1.170 259 A CA 0.909 52.941 52.037 -0.010 0.000 0.656 259 A CB -0.057 18.932 19.000 -0.018 0.000 0.821 259 A HN 0.230 nan 8.150 nan 0.000 0.449 260 A N -1.050 121.767 122.820 -0.006 0.000 2.239 260 A HA 0.185 4.505 4.320 0.000 0.000 0.209 260 A C 0.832 178.422 177.584 0.010 0.000 1.171 260 A CA 1.144 53.180 52.037 -0.001 0.000 0.768 260 A CB -0.405 18.594 19.000 -0.001 0.000 0.790 260 A HN 0.503 nan 8.150 nan 0.000 0.478 261 D N -1.175 119.235 120.400 0.015 0.000 2.746 261 D HA -0.138 4.502 4.640 0.000 0.000 0.236 261 D C -0.113 176.209 176.300 0.037 0.000 1.129 261 D CA 1.033 55.048 54.000 0.024 0.000 0.691 261 D CB -1.572 39.239 40.800 0.018 0.000 1.077 261 D HN 0.559 nan 8.370 nan 0.000 0.432 265 I N 7.104 127.331 120.570 -0.572 0.000 2.330 265 I HA 0.402 4.572 4.170 0.000 0.000 0.289 265 I C -1.530 174.212 176.117 -0.626 0.000 1.001 265 I CA -0.961 60.057 61.300 -0.470 0.000 1.193 265 I CB 1.525 39.417 38.000 -0.180 0.000 1.345 265 I HN 0.597 nan 8.210 nan 0.000 0.461 266 Y N 5.780 125.699 120.300 -0.635 0.000 2.298 266 Y HA 0.355 4.905 4.550 0.000 0.000 0.322 266 Y C -1.106 174.704 175.900 -0.150 0.000 1.138 266 Y CA -0.667 57.200 58.100 -0.388 0.000 1.127 266 Y CB 1.382 39.604 38.460 -0.396 0.000 1.178 266 Y HN 0.547 nan 8.280 nan 0.000 0.428 267 E N 4.495 124.318 120.200 -0.629 0.000 2.134 267 E HA 0.170 4.520 4.350 0.000 0.000 0.278 267 E C -0.217 175.905 176.600 -0.796 0.000 0.959 267 E CA -0.824 55.245 56.400 -0.552 0.000 0.783 267 E CB 1.458 30.994 29.700 -0.273 0.000 1.095 267 E HN 0.682 nan 8.360 nan 0.000 0.399 272 P HA 0.278 nan 4.420 nan 0.000 0.271 272 P C 0.375 177.469 177.300 -0.344 0.000 1.216 272 P CA 0.748 63.529 63.100 -0.530 0.000 0.771 272 P CB 0.825 32.141 31.700 -0.641 0.000 0.864 273 E N 0.841 120.961 120.200 -0.134 0.000 2.166 273 E HA 0.038 4.388 4.350 0.000 0.000 0.192 273 E C 1.327 177.915 176.600 -0.021 0.000 0.967 273 E CA 1.252 57.640 56.400 -0.020 0.000 0.840 273 E CB -0.856 28.842 29.700 -0.003 0.000 0.795 273 E HN 0.619 nan 8.360 nan 0.000 0.470 274 N N -0.875 117.785 118.700 -0.065 0.000 2.628 274 N HA 0.534 5.274 4.740 0.000 0.000 0.299 274 N C 0.164 175.634 175.510 -0.067 0.000 1.834 274 N CA 0.210 53.229 53.050 -0.052 0.000 0.871 274 N CB -0.419 38.033 38.487 -0.059 0.000 1.377 274 N HN 0.913 nan 8.380 nan 0.000 0.493 275 I N 0.877 121.402 120.570 -0.075 0.000 2.634 275 I HA 0.704 4.874 4.170 0.000 0.000 0.284 275 I C 1.193 177.288 176.117 -0.038 0.000 1.124 275 I CA -0.284 60.974 61.300 -0.070 0.000 1.417 275 I CB 0.318 38.264 38.000 -0.091 0.000 1.396 275 I HN 0.794 nan 8.210 nan 0.000 0.571 276 S N 4.263 119.940 115.700 -0.037 0.000 2.548 276 S HA 0.536 5.006 4.470 0.000 0.000 0.277 276 S C 1.584 176.178 174.600 -0.011 0.000 1.315 276 S CA 0.169 58.355 58.200 -0.023 0.000 1.050 276 S CB 0.714 63.897 63.200 -0.029 0.000 0.918 276 S HN 2.351 nan 8.310 nan 0.000 0.497 277 L N 4.203 125.426 121.223 -0.000 0.000 1.997 277 L HA -0.133 4.207 4.340 0.000 0.000 0.227 277 L C 2.770 179.644 176.870 0.007 0.000 1.087 277 L CA 2.966 57.811 54.840 0.009 0.000 0.797 277 L CB -2.294 39.772 42.059 0.010 0.000 0.902 277 L HN 1.022 nan 8.230 nan 0.000 0.441 278 L N -0.420 120.805 121.223 0.003 0.000 1.978 278 L HA -0.303 4.037 4.340 0.000 0.000 0.218 278 L C 2.617 179.489 176.870 0.003 0.000 1.075 278 L CA 2.702 57.545 54.840 0.005 0.000 0.767 278 L CB -0.551 41.509 42.059 0.002 0.000 0.890 278 L HN 0.671 nan 8.230 nan 0.000 0.434 279 N N -0.525 118.171 118.700 -0.007 0.000 2.331 279 N HA -0.201 4.539 4.740 0.000 0.000 0.180 279 N C 1.713 177.215 175.510 -0.012 0.000 1.019 279 N CA 1.289 54.332 53.050 -0.012 0.000 0.881 279 N CB -0.090 38.381 38.487 -0.026 0.000 0.972 279 N HN 0.567 nan 8.380 nan 0.000 0.435 280 E N 1.064 121.258 120.200 -0.010 0.000 2.107 280 E HA -0.133 4.217 4.350 0.000 0.000 0.191 280 E C 1.599 178.203 176.600 0.008 0.000 0.982 280 E CA 0.614 57.010 56.400 -0.007 0.000 0.809 280 E CB 0.043 29.746 29.700 0.004 0.000 0.756 280 E HN 0.273 nan 8.360 nan 0.000 0.459 281 N N 0.484 119.192 118.700 0.013 0.000 2.120 281 N HA -0.151 4.589 4.740 0.000 0.000 0.188 281 N C 1.872 177.391 175.510 0.015 0.000 1.024 281 N CA 1.227 54.287 53.050 0.016 0.000 0.852 281 N CB -0.088 38.409 38.487 0.017 0.000 1.003 281 N HN 0.118 nan 8.380 nan 0.000 0.424 282 I N 0.334 120.912 120.570 0.013 0.000 2.118 282 I HA -0.331 3.839 4.170 0.000 0.000 0.241 282 I C 2.184 178.309 176.117 0.014 0.000 1.070 282 I CA 1.158 62.467 61.300 0.016 0.000 1.327 282 I CB -0.355 37.655 38.000 0.017 0.000 1.034 282 I HN 0.288 nan 8.210 nan 0.000 0.405 283 L N -0.080 121.147 121.223 0.006 0.000 2.012 283 L HA -0.178 4.162 4.340 0.000 0.000 0.210 283 L C 1.737 178.614 176.870 0.011 0.000 1.073 283 L CA 0.810 55.652 54.840 0.004 0.000 0.748 283 L CB -0.325 41.727 42.059 -0.013 0.000 0.891 283 L HN 0.211 nan 8.230 nan 0.000 0.431 287 L N 3.011 124.251 121.223 0.029 0.000 2.021 287 L HA -0.133 4.207 4.340 0.000 0.000 0.215 287 L C 2.278 179.163 176.870 0.025 0.000 1.074 287 L CA 2.784 57.644 54.840 0.032 0.000 0.760 287 L CB -0.814 41.262 42.059 0.028 0.000 0.889 287 L HN 0.490 nan 8.230 nan 0.000 0.433 288 K N -0.643 119.767 120.400 0.016 0.000 2.001 288 K HA -0.283 4.037 4.320 0.000 0.000 0.214 288 K C 2.139 178.752 176.600 0.022 0.000 1.050 288 K CA 1.901 58.194 56.287 0.010 0.000 0.934 288 K CB -0.274 32.231 32.500 0.007 0.000 0.718 288 K HN 0.384 nan 8.250 nan 0.000 0.443 289 E N 0.167 120.385 120.200 0.029 0.000 2.204 289 E HA -0.120 4.230 4.350 0.000 0.000 0.195 289 E C 1.474 178.107 176.600 0.056 0.000 0.990 289 E CA 1.453 57.878 56.400 0.040 0.000 0.821 289 E CB -0.163 29.560 29.700 0.038 0.000 0.750 289 E HN 0.412 nan 8.360 nan 0.000 0.477 290 A N -0.192 122.661 122.820 0.054 0.000 1.874 290 A HA -0.031 4.289 4.320 0.000 0.000 0.214 290 A C 2.459 180.088 177.584 0.074 0.000 1.189 290 A CA 1.262 53.340 52.037 0.069 0.000 0.615 290 A CB -0.585 18.453 19.000 0.065 0.000 0.830 290 A HN 0.182 nan 8.150 nan 0.000 0.443 291 V N 0.011 119.958 119.914 0.055 0.000 2.427 291 V HA -0.203 3.917 4.120 0.000 0.000 0.248 291 V C 2.737 178.856 176.094 0.042 0.000 1.051 291 V CA 2.404 64.731 62.300 0.046 0.000 1.048 291 V CB -1.164 30.665 31.823 0.009 0.000 0.666 291 V HN 0.606 nan 8.190 nan 0.000 0.456 292 T N 0.424 115.000 114.554 0.037 0.000 2.684 292 T HA -0.212 4.138 4.350 0.000 0.000 0.267 292 T C 1.832 176.574 174.700 0.070 0.000 1.036 292 T CA 1.814 63.936 62.100 0.037 0.000 1.148 292 T CB -0.413 68.475 68.868 0.033 0.000 0.863 292 T HN 0.380 nan 8.240 nan 0.000 0.436 293 N N 0.647 119.418 118.700 0.118 0.000 2.289 293 N HA -0.035 4.705 4.740 0.000 0.000 0.184 293 N C 1.828 177.459 175.510 0.201 0.000 1.016 293 N CA 0.452 53.638 53.050 0.226 0.000 0.872 293 N CB -0.576 38.023 38.487 0.187 0.000 0.973 293 N HN 0.220 nan 8.380 nan 0.000 0.433 294 V N 0.773 120.764 119.914 0.127 0.000 2.229 294 V HA -0.178 3.942 4.120 0.000 0.000 0.243 294 V C 2.457 178.595 176.094 0.075 0.000 1.042 294 V CA 1.726 64.091 62.300 0.109 0.000 1.000 294 V CB -0.889 30.992 31.823 0.096 0.000 0.637 294 V HN 0.278 nan 8.190 nan 0.000 0.446 295 V N -0.862 119.079 119.914 0.044 0.000 2.660 295 V HA -0.242 3.878 4.120 0.000 0.000 0.257 295 V C 2.074 178.153 176.094 -0.025 0.000 1.088 295 V CA 2.559 64.866 62.300 0.011 0.000 1.106 295 V CB -0.721 31.101 31.823 -0.002 0.000 0.686 295 V HN 0.584 nan 8.190 nan 0.000 0.481 296 K N -2.383 117.990 120.400 -0.045 0.000 2.354 296 K HA 0.089 4.409 4.320 0.000 0.000 0.194 296 K C 1.581 177.932 176.600 -0.414 0.000 1.045 296 K CA 0.594 56.754 56.287 -0.212 0.000 1.026 296 K CB 0.180 32.533 32.500 -0.246 0.000 0.866 296 K HN 0.714 nan 8.250 nan 0.000 0.530 297 H N -1.803 117.267 119.070 -0.002 0.000 2.627 297 H HA 0.041 4.597 4.556 0.000 0.000 0.211 297 H C 1.966 177.289 175.328 -0.009 0.000 0.873 297 H CA 0.922 56.959 56.048 -0.019 0.000 0.969 297 H CB 0.457 30.198 29.762 -0.036 0.000 1.328 297 H HN 0.145 nan 8.280 nan 0.000 0.423 298 S N 1.376 117.162 115.700 0.143 0.000 2.402 298 S HA -0.158 4.312 4.470 0.000 0.000 0.229 298 S C 0.952 175.596 174.600 0.073 0.000 1.021 298 S CA 0.930 59.198 58.200 0.112 0.000 0.974 298 S CB -0.267 63.005 63.200 0.118 0.000 0.800 298 S HN 0.472 nan 8.310 nan 0.000 0.484 299 Q N 0.504 120.335 119.800 0.051 0.000 2.435 299 Q HA -0.190 4.150 4.340 0.000 0.000 0.286 299 Q C 0.292 176.318 176.000 0.045 0.000 1.229 299 Q CA 0.360 56.185 55.803 0.036 0.000 0.884 299 Q CB -2.817 25.937 28.738 0.027 0.000 1.245 299 Q HN 0.803 nan 8.270 nan 0.000 0.488 300 A N 0.353 123.207 122.820 0.056 0.000 2.406 300 A HA 0.347 4.667 4.320 0.000 0.000 0.243 300 A C 0.987 178.601 177.584 0.051 0.000 1.082 300 A CA 0.523 52.595 52.037 0.059 0.000 0.786 300 A CB 0.705 19.748 19.000 0.072 0.000 1.029 300 A HN 0.281 nan 8.150 nan 0.000 0.495 301 K N -0.721 119.708 120.400 0.049 0.000 2.287 301 K HA 0.104 4.424 4.320 0.000 0.000 0.199 301 K C 0.676 177.309 176.600 0.054 0.000 1.061 301 K CA 1.380 57.694 56.287 0.045 0.000 0.976 301 K CB 0.329 32.851 32.500 0.037 0.000 0.898 301 K HN 0.853 nan 8.250 nan 0.000 0.492 302 T N -1.729 112.861 114.554 0.059 0.000 2.900 302 T HA 0.525 4.875 4.350 0.000 0.000 0.295 302 T C -1.455 173.296 174.700 0.085 0.000 1.044 302 T CA -0.812 61.329 62.100 0.069 0.000 0.995 302 T CB 1.277 70.174 68.868 0.048 0.000 1.072 302 T HN 0.146 nan 8.240 nan 0.000 0.473 303 C N 4.642 124.012 119.300 0.115 0.000 2.609 303 C HA 0.844 5.304 4.460 0.000 0.000 0.313 303 C C -0.720 174.357 174.990 0.144 0.000 1.175 303 C CA -0.610 58.494 59.018 0.144 0.000 1.434 303 C CB 1.119 28.970 27.740 0.184 0.000 2.005 303 C HN 1.141 nan 8.230 nan 0.000 0.471 304 R N 4.014 124.580 120.500 0.110 0.000 2.686 304 R HA 0.830 5.170 4.340 0.000 0.000 0.286 304 R C -1.950 174.416 176.300 0.110 0.000 0.969 304 R CA -0.393 55.737 56.100 0.051 0.000 0.898 304 R CB 2.144 32.459 30.300 0.024 0.000 1.183 304 R HN 0.657 nan 8.270 nan 0.000 0.456 305 V N 3.650 123.629 119.914 0.110 0.000 2.488 305 V HA 0.224 4.344 4.120 0.000 0.000 0.293 305 V C -0.901 175.328 176.094 0.226 0.000 1.027 305 V CA -0.897 61.529 62.300 0.211 0.000 0.862 305 V CB 1.770 33.813 31.823 0.366 0.000 1.008 305 V HN 0.677 nan 8.190 nan 0.000 0.428 306 D N 4.035 124.527 120.400 0.155 0.000 2.192 306 D HA 0.640 5.280 4.640 0.000 0.000 0.246 306 D C -0.809 175.574 176.300 0.138 0.000 1.042 306 D CA -0.165 53.907 54.000 0.121 0.000 0.847 306 D CB 1.984 42.816 40.800 0.054 0.000 1.186 306 D HN 0.411 nan 8.370 nan 0.000 0.461 307 I N 3.308 123.971 120.570 0.154 0.000 2.466 307 I HA 0.229 4.399 4.170 0.000 0.000 0.289 307 I C -0.458 175.678 176.117 0.033 0.000 1.026 307 I CA -0.648 60.709 61.300 0.094 0.000 1.078 307 I CB 1.746 39.834 38.000 0.146 0.000 1.249 307 I HN 0.244 nan 8.210 nan 0.000 0.429 308 Q N 5.168 124.959 119.800 -0.014 0.000 2.331 308 Q HA 0.494 4.834 4.340 0.000 0.000 0.272 308 Q C -1.198 174.771 176.000 -0.051 0.000 1.062 308 Q CA -1.118 54.672 55.803 -0.023 0.000 0.806 308 Q CB 2.725 31.461 28.738 -0.004 0.000 1.312 308 Q HN 0.432 nan 8.270 nan 0.000 0.431 309 Q N 2.763 122.531 119.800 -0.052 0.000 2.421 309 Q HA 0.353 4.693 4.340 0.000 0.000 0.242 309 Q C -1.633 174.360 176.000 -0.011 0.000 1.024 309 Q CA -0.171 55.597 55.803 -0.059 0.000 0.891 309 Q CB 0.481 29.172 28.738 -0.078 0.000 1.222 309 Q HN 0.597 nan 8.270 nan 0.000 0.483 310 L N 1.876 123.101 121.223 0.004 0.000 2.347 310 L HA 0.438 4.778 4.340 0.000 0.000 0.268 310 L C -0.107 176.819 176.870 0.094 0.000 1.019 310 L CA -0.809 54.068 54.840 0.062 0.000 0.806 310 L CB 0.059 42.159 42.059 0.069 0.000 1.339 310 L HN 0.758 nan 8.230 nan 0.000 0.463 311 W N 2.266 123.554 121.300 -0.021 0.000 2.676 311 W HA -0.082 4.578 4.660 0.000 0.000 0.359 311 W C 0.873 177.380 176.519 -0.020 0.000 1.291 311 W CA 1.013 58.348 57.345 -0.018 0.000 1.279 311 W CB -0.142 29.309 29.460 -0.014 0.000 1.336 311 W HN 0.814 nan 8.180 nan 0.000 0.584 312 K N 2.913 123.000 120.400 -0.522 0.000 3.281 312 K HA -0.324 3.996 4.320 0.000 0.000 0.308 312 K C -0.097 176.348 176.600 -0.259 0.000 1.218 312 K CA 2.410 58.387 56.287 -0.518 0.000 0.923 312 K CB -2.173 29.834 32.500 -0.821 0.000 1.222 312 K HN 0.857 nan 8.250 nan 0.000 0.440 313 E N -2.001 118.111 120.200 -0.147 0.000 2.356 313 E HA 0.713 5.063 4.350 0.000 0.000 0.275 313 E C -0.784 175.778 176.600 -0.064 0.000 0.904 313 E CA -0.820 55.530 56.400 -0.084 0.000 0.757 313 E CB 2.500 32.178 29.700 -0.037 0.000 1.232 313 E HN 0.179 nan 8.360 nan 0.000 0.442 314 V N 2.215 122.087 119.914 -0.070 0.000 2.435 314 V HA 0.436 4.556 4.120 0.000 0.000 0.290 314 V C -0.661 175.406 176.094 -0.045 0.000 1.030 314 V CA -0.763 61.490 62.300 -0.079 0.000 0.881 314 V CB 1.558 33.306 31.823 -0.126 0.000 0.983 314 V HN 0.622 nan 8.190 nan 0.000 0.445 315 V N 6.498 126.392 119.914 -0.034 0.000 2.407 315 V HA 0.499 4.619 4.120 0.000 0.000 0.291 315 V C -0.279 175.814 176.094 -0.002 0.000 1.018 315 V CA -0.351 61.945 62.300 -0.007 0.000 0.842 315 V CB 1.708 33.532 31.823 0.003 0.000 0.996 315 V HN 0.674 nan 8.190 nan 0.000 0.426 316 I N 4.113 124.691 120.570 0.012 0.000 2.330 316 I HA 0.368 4.538 4.170 0.000 0.000 0.289 316 I C 0.244 176.389 176.117 0.047 0.000 1.001 316 I CA -0.138 61.183 61.300 0.034 0.000 1.193 316 I CB 1.918 39.938 38.000 0.034 0.000 1.345 316 I HN 0.523 nan 8.210 nan 0.000 0.461 317 T N 5.817 120.402 114.554 0.053 0.000 2.806 317 T HA 0.472 4.822 4.350 0.000 0.000 0.290 317 T C -0.109 174.635 174.700 0.074 0.000 0.966 317 T CA -0.479 61.653 62.100 0.053 0.000 1.060 317 T CB 1.738 70.627 68.868 0.036 0.000 0.927 317 T HN 0.204 nan 8.240 nan 0.000 0.485 318 V N 3.535 123.492 119.914 0.072 0.000 2.483 318 V HA 0.660 4.780 4.120 0.000 0.000 0.297 318 V C -0.396 175.743 176.094 0.075 0.000 1.027 318 V CA -0.866 61.488 62.300 0.089 0.000 0.855 318 V CB 1.814 33.692 31.823 0.092 0.000 0.995 318 V HN 1.086 nan 8.190 nan 0.000 0.424 319 S N 1.892 117.640 115.700 0.080 0.000 2.619 319 S HA 0.701 5.171 4.470 0.000 0.000 0.280 319 S C -1.062 173.585 174.600 0.079 0.000 1.150 319 S CA -1.024 57.216 58.200 0.067 0.000 0.978 319 S CB 1.786 65.014 63.200 0.046 0.000 1.041 319 S HN 0.885 nan 8.310 nan 0.000 0.485 320 D N -0.266 120.184 120.400 0.084 0.000 2.326 320 D HA 0.501 5.141 4.640 0.000 0.000 0.251 320 D C -0.476 175.868 176.300 0.074 0.000 1.023 320 D CA -0.694 53.358 54.000 0.088 0.000 0.966 320 D CB 0.767 41.627 40.800 0.100 0.000 1.156 320 D HN 0.428 nan 8.370 nan 0.000 0.494 321 D N 0.105 120.545 120.400 0.068 0.000 3.008 321 D HA 0.267 4.907 4.640 0.000 0.000 0.312 321 D C 0.654 176.991 176.300 0.061 0.000 1.361 321 D CA -0.797 53.237 54.000 0.058 0.000 0.858 321 D CB 0.267 41.094 40.800 0.045 0.000 1.098 321 D HN 0.440 nan 8.370 nan 0.000 0.482 322 G N 0.113 108.958 108.800 0.074 0.000 3.137 322 G HA2 0.541 4.501 3.960 0.000 0.000 0.163 322 G HA3 0.541 4.501 3.960 0.000 0.000 0.163 322 G C -0.284 174.664 174.900 0.082 0.000 1.602 322 G CA -0.053 45.091 45.100 0.073 0.000 1.067 322 G HN 0.388 nan 8.290 nan 0.000 0.568 323 T N -2.745 111.865 114.554 0.093 0.000 3.011 323 T HA 0.499 4.849 4.350 0.000 0.000 0.303 323 T C -0.853 173.932 174.700 0.142 0.000 0.997 323 T CA -0.639 61.526 62.100 0.108 0.000 1.007 323 T CB 1.322 70.233 68.868 0.072 0.000 1.017 323 T HN 0.350 nan 8.240 nan 0.000 0.443 324 F N 2.996 122.960 119.950 0.023 0.000 2.539 324 F HA 0.386 4.913 4.527 0.000 0.000 0.340 324 F C 1.254 177.060 175.800 0.010 0.000 1.185 324 F CA 0.232 58.240 58.000 0.013 0.000 1.333 324 F CB 0.831 39.834 39.000 0.005 0.000 1.152 324 F HN 0.713 nan 8.300 nan 0.000 0.602 325 K N 2.108 122.008 120.400 -0.834 0.000 2.494 325 K HA 0.249 4.569 4.320 0.000 0.000 0.201 325 K C 0.981 177.293 176.600 -0.480 0.000 1.338 325 K CA 0.377 56.374 56.287 -0.484 0.000 0.935 325 K CB 0.295 32.599 32.500 -0.326 0.000 1.514 325 K HN 0.761 nan 8.250 nan 0.000 0.490 326 G N 1.058 109.391 108.800 -0.778 0.000 2.714 326 G HA2 0.455 4.415 3.960 0.000 0.000 0.197 326 G HA3 0.455 4.415 3.960 0.000 0.000 0.197 326 G C -0.385 174.467 174.900 -0.080 0.000 1.449 326 G CA 0.261 45.151 45.100 -0.350 0.000 1.065 326 G HN 0.299 nan 8.290 nan 0.000 0.575 336 G N 0.731 109.541 108.800 0.018 0.000 2.421 336 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 336 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 336 G C 1.871 176.785 174.900 0.024 0.000 1.171 336 G CA 1.389 46.504 45.100 0.025 0.000 0.775 336 G HN 0.542 nan 8.290 nan 0.000 0.543 337 L N 0.003 121.241 121.223 0.025 0.000 1.961 337 L HA 0.002 4.342 4.340 0.000 0.000 0.209 337 L C 2.947 179.825 176.870 0.014 0.000 1.075 337 L CA 0.914 55.770 54.840 0.028 0.000 0.749 337 L CB -0.529 41.557 42.059 0.045 0.000 0.890 337 L HN 0.175 nan 8.230 nan 0.000 0.433 338 L N -0.269 120.959 121.223 0.009 0.000 2.189 338 L HA -0.113 4.227 4.340 0.000 0.000 0.214 338 L C 1.619 178.488 176.870 -0.003 0.000 1.097 338 L CA 0.496 55.336 54.840 -0.000 0.000 0.764 338 L CB -1.617 40.440 42.059 -0.003 0.000 0.900 338 L HN 0.315 nan 8.230 nan 0.000 0.436 342 E N 1.109 121.314 120.200 0.009 0.000 2.017 342 E HA -0.094 4.256 4.350 0.000 0.000 0.193 342 E C 1.812 178.448 176.600 0.059 0.000 0.997 342 E CA 1.178 57.588 56.400 0.018 0.000 0.804 342 E CB -0.086 29.603 29.700 -0.019 0.000 0.757 342 E HN 0.163 nan 8.360 nan 0.000 0.448 343 R N 0.707 121.234 120.500 0.045 0.000 2.103 343 R HA -0.174 4.166 4.340 0.000 0.000 0.242 343 R C 2.392 178.741 176.300 0.081 0.000 1.142 343 R CA 1.163 57.303 56.100 0.068 0.000 0.960 343 R CB -0.362 29.963 30.300 0.042 0.000 0.858 343 R HN 0.207 nan 8.270 nan 0.000 0.439 344 L N 0.192 121.447 121.223 0.054 0.000 2.005 344 L HA -0.172 4.168 4.340 0.000 0.000 0.207 344 L C 2.418 179.317 176.870 0.049 0.000 1.072 344 L CA 1.521 56.385 54.840 0.040 0.000 0.744 344 L CB -0.449 41.623 42.059 0.021 0.000 0.895 344 L HN 0.239 nan 8.230 nan 0.000 0.433 345 E N -0.377 119.859 120.200 0.059 0.000 2.058 345 E HA -0.268 4.082 4.350 0.000 0.000 0.194 345 E C 1.879 178.546 176.600 0.112 0.000 0.997 345 E CA 1.363 57.803 56.400 0.068 0.000 0.801 345 E CB -0.147 29.591 29.700 0.063 0.000 0.746 345 E HN 0.361 nan 8.360 nan 0.000 0.450 346 F N 0.202 120.144 119.950 -0.013 0.000 2.805 346 F HA 0.043 4.570 4.527 -0.000 0.000 0.301 346 F C 1.314 177.109 175.800 -0.009 0.000 1.196 346 F CA 0.087 58.081 58.000 -0.010 0.000 1.439 346 F CB 0.352 39.346 39.000 -0.009 0.000 1.117 346 F HN -0.105 nan 8.300 nan 0.000 0.581 347 A N 0.078 122.898 122.820 0.000 0.000 2.545 347 A HA 0.188 4.508 4.320 0.000 0.000 0.277 347 A C 0.570 178.107 177.584 -0.079 0.000 1.301 347 A CA -0.273 51.731 52.037 -0.055 0.000 0.935 347 A CB -0.925 18.073 19.000 -0.003 0.000 1.093 347 A HN 0.511 nan 8.150 nan 0.000 0.519 348 N N -0.603 118.035 118.700 -0.102 0.000 2.705 348 N HA -0.180 4.560 4.740 0.000 0.000 0.255 348 N C 0.498 175.991 175.510 -0.029 0.000 1.008 348 N CA 0.318 53.326 53.050 -0.069 0.000 0.742 348 N CB -0.552 37.885 38.487 -0.083 0.000 0.906 348 N HN 0.720 nan 8.380 nan 0.000 0.541 349 G N -0.917 107.879 108.800 -0.008 0.000 3.222 349 G HA2 0.833 4.793 3.960 0.000 0.000 0.263 349 G HA3 0.833 4.793 3.960 0.000 0.000 0.263 349 G C -0.966 173.942 174.900 0.013 0.000 1.312 349 G CA 0.161 45.265 45.100 0.007 0.000 0.934 349 G HN 0.405 nan 8.290 nan 0.000 0.577 350 S N -1.707 114.005 115.700 0.020 0.000 2.565 350 S HA 0.725 5.195 4.470 0.000 0.000 0.269 350 S C -1.388 173.202 174.600 -0.016 0.000 1.153 350 S CA -0.687 57.507 58.200 -0.010 0.000 0.835 350 S CB 1.723 64.946 63.200 0.039 0.000 1.122 350 S HN 1.439 nan 8.310 nan 0.000 0.462 351 L N 1.033 122.160 121.223 -0.160 0.000 2.445 351 L HA 0.831 5.171 4.340 0.000 0.000 0.262 351 L C -2.099 174.555 176.870 -0.360 0.000 0.974 351 L CA -0.395 54.381 54.840 -0.106 0.000 0.822 351 L CB 1.985 44.011 42.059 -0.055 0.000 1.339 351 L HN 1.007 nan 8.230 nan 0.000 0.409 352 H N 3.920 122.981 119.070 -0.015 0.000 2.679 352 H HA 0.642 5.198 4.556 0.000 0.000 0.360 352 H C -1.069 174.229 175.328 -0.050 0.000 1.105 352 H CA -0.382 55.648 56.048 -0.030 0.000 1.196 352 H CB 1.942 31.689 29.762 -0.025 0.000 1.636 352 H HN 0.474 nan 8.280 nan 0.000 0.531 353 I N 1.661 122.238 120.570 0.012 0.000 2.577 353 I HA 0.234 4.404 4.170 0.000 0.000 0.305 353 I C -0.237 175.828 176.117 -0.086 0.000 0.986 353 I CA -0.214 61.040 61.300 -0.076 0.000 1.189 353 I CB 1.240 39.121 38.000 -0.198 0.000 1.355 353 I HN 0.594 nan 8.210 nan 0.000 0.476 354 D N 3.088 123.415 120.400 -0.121 0.000 2.330 354 D HA 0.102 4.742 4.640 0.000 0.000 0.249 354 D C -0.394 175.817 176.300 -0.148 0.000 1.306 354 D CA -0.335 53.602 54.000 -0.104 0.000 0.956 354 D CB 0.988 41.759 40.800 -0.048 0.000 1.261 354 D HN 0.573 nan 8.370 nan 0.000 0.544 355 T N 0.449 114.862 114.554 -0.235 0.000 3.783 355 T HA 0.243 4.593 4.350 0.000 0.000 0.262 355 T C 0.654 175.319 174.700 -0.058 0.000 1.381 355 T CA -0.384 61.578 62.100 -0.231 0.000 1.155 355 T CB 0.661 69.183 68.868 -0.576 0.000 1.256 355 T HN 0.430 nan 8.240 nan 0.000 0.807 356 E N 2.105 122.288 120.200 -0.028 0.000 2.329 356 E HA 0.091 4.441 4.350 0.000 0.000 0.189 356 E C 1.033 177.646 176.600 0.021 0.000 0.997 356 E CA -0.129 56.272 56.400 0.003 0.000 1.062 356 E CB 0.096 29.792 29.700 -0.006 0.000 1.260 356 E HN 0.558 nan 8.360 nan 0.000 0.490 357 N N 0.699 119.408 118.700 0.016 0.000 2.471 357 N HA 0.145 4.885 4.740 0.000 0.000 0.205 357 N C -0.196 175.339 175.510 0.042 0.000 1.251 357 N CA 0.367 53.432 53.050 0.026 0.000 0.843 357 N CB 0.536 39.034 38.487 0.018 0.000 1.044 357 N HN 0.386 nan 8.380 nan 0.000 0.461 358 G N -0.622 108.211 108.800 0.056 0.000 2.746 358 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 358 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 358 G C -0.371 174.570 174.900 0.068 0.000 1.350 358 G CA -1.049 44.106 45.100 0.092 0.000 0.837 358 G HN 0.083 nan 8.290 nan 0.000 0.564 359 T N 1.093 115.714 114.554 0.112 0.000 2.822 359 T HA 0.307 4.657 4.350 0.000 0.000 0.288 359 T C 0.755 175.475 174.700 0.032 0.000 0.991 359 T CA 1.208 63.339 62.100 0.051 0.000 1.176 359 T CB 0.463 69.427 68.868 0.159 0.000 0.951 359 T HN 0.711 nan 8.240 nan 0.000 0.526 360 K N 4.809 125.203 120.400 -0.011 0.000 2.572 360 K HA 0.355 4.675 4.320 0.000 0.000 0.244 360 K C -0.770 175.831 176.600 0.001 0.000 0.965 360 K CA -0.583 55.708 56.287 0.007 0.000 0.943 360 K CB 0.459 32.961 32.500 0.003 0.000 1.154 360 K HN 0.530 nan 8.250 nan 0.000 0.447 361 L N 3.975 125.212 121.223 0.023 0.000 2.313 361 L HA 0.262 4.602 4.340 0.000 0.000 0.282 361 L C 0.114 177.016 176.870 0.053 0.000 1.092 361 L CA -0.081 54.780 54.840 0.035 0.000 0.831 361 L CB 1.441 43.525 42.059 0.042 0.000 1.159 361 L HN 0.714 nan 8.230 nan 0.000 0.442 365 I N 2.645 123.215 120.570 0.000 0.000 2.731 365 I HA 0.516 4.686 4.170 0.000 0.000 0.289 365 I C -2.768 173.329 176.117 -0.034 0.000 1.399 365 I CA -1.884 59.408 61.300 -0.014 0.000 1.048 365 I CB 2.895 40.885 38.000 -0.016 0.000 1.345 365 I HN 0.562 nan 8.210 nan 0.000 0.425 366 P HA 0.172 nan 4.420 nan 0.000 0.274 366 P C -0.858 176.394 177.300 -0.081 0.000 1.246 366 P CA -0.162 62.897 63.100 -0.069 0.000 0.795 366 P CB 0.654 32.312 31.700 -0.069 0.000 1.006 367 N N 0.000 118.637 118.700 -0.106 0.000 1.763 367 N HA 0.000 4.740 4.740 0.000 0.000 0.220 367 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 367 N CB 0.000 38.415 38.487 -0.121 0.000 1.341 367 N HN 0.000 nan 8.380 nan 0.000 0.667