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 2wzo_1_A DATA FIRST_RESID 179 DATA SEQUENCE GRPVFPIGLG GLTVYSLGEI ITDRPGFHDE SAIYPVGYCS TRIYASMKCP DATA SEQUENCE DQKCLYTCQI KDGGVQPQFE IVPEDDPQNA IVSSSADACH AELLRTISTT DATA SEQUENCE MGKLMPNLLP AGADFFGFSH PAIHNLIQSC PGARKCINYQ WVKFDV 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 179 G HA2 0.000 nan 3.960 nan 0.000 0.244 179 G HA3 0.000 3.844 3.960 -0.194 0.000 0.244 179 G C 0.000 174.905 174.900 0.008 0.000 0.946 179 G CA 0.000 45.105 45.100 0.008 0.000 0.502 180 R N 1.445 121.945 120.500 0.001 0.000 2.390 180 R HA 0.410 4.634 4.340 -0.194 0.000 0.291 180 R C -2.332 173.967 176.300 -0.000 0.000 1.070 180 R CA -1.125 54.974 56.100 -0.003 0.000 1.014 180 R CB 0.331 30.623 30.300 -0.013 0.000 1.007 180 R HN 0.085 nan 8.270 nan 0.000 0.466 181 P HA 0.021 nan 4.420 nan 0.000 0.269 181 P C 0.377 177.664 177.300 -0.023 0.000 1.209 181 P CA -0.208 62.904 63.100 0.019 0.000 0.776 181 P CB 0.747 32.465 31.700 0.030 0.000 0.876 182 V N 0.766 120.656 119.914 -0.039 0.000 2.911 182 V HA 0.147 4.151 4.120 -0.194 0.000 0.237 182 V C 0.576 176.488 176.094 -0.303 0.000 1.156 182 V CA 0.675 62.852 62.300 -0.206 0.000 1.180 182 V CB -0.481 31.164 31.823 -0.297 0.000 0.932 182 V HN 0.355 nan 8.190 nan 0.000 0.483 183 F N 1.622 121.543 119.950 -0.048 0.000 2.380 183 F HA 0.558 4.968 4.527 -0.195 0.000 0.321 183 F C -1.660 174.084 175.800 -0.094 0.000 1.103 183 F CA -2.206 55.741 58.000 -0.088 0.000 1.067 183 F CB 0.019 38.978 39.000 -0.068 0.000 1.265 183 F HN 0.034 nan 8.300 nan 0.000 0.517 184 P HA 0.357 nan 4.420 nan 0.000 0.279 184 P C -0.960 176.264 177.300 -0.127 0.000 1.252 184 P CA -0.214 62.796 63.100 -0.150 0.000 0.811 184 P CB 1.176 32.501 31.700 -0.625 0.000 1.035 185 I N 0.797 121.301 120.570 -0.110 0.000 2.312 185 I HA 0.328 4.382 4.170 -0.194 0.000 0.290 185 I C 0.995 177.026 176.117 -0.144 0.000 1.008 185 I CA -0.449 60.780 61.300 -0.118 0.000 1.226 185 I CB 1.231 39.183 38.000 -0.079 0.000 1.371 185 I HN 0.368 nan 8.210 nan 0.000 0.468 186 G N 7.200 115.927 108.800 -0.122 0.000 2.320 186 G HA2 0.589 4.433 3.960 -0.194 0.000 0.300 186 G HA3 0.589 4.433 3.960 -0.194 0.000 0.300 186 G C -0.284 174.565 174.900 -0.085 0.000 1.126 186 G CA -0.307 44.733 45.100 -0.101 0.000 0.896 186 G HN 0.613 nan 8.290 nan 0.000 0.436 187 L N 3.620 124.790 121.223 -0.088 0.000 2.783 187 L HA 0.378 4.602 4.340 -0.194 0.000 0.265 187 L C 1.219 178.081 176.870 -0.013 0.000 1.398 187 L CA 0.042 54.835 54.840 -0.079 0.000 0.802 187 L CB 0.251 42.157 42.059 -0.254 0.000 1.126 187 L HN 0.988 nan 8.230 nan 0.000 0.529 188 G N 0.925 109.726 108.800 0.001 0.000 2.536 188 G HA2 -0.335 3.509 3.960 -0.194 0.000 0.280 188 G HA3 -0.335 3.509 3.960 -0.194 0.000 0.280 188 G C 0.853 175.760 174.900 0.011 0.000 1.152 188 G CA 0.146 45.257 45.100 0.018 0.000 0.970 188 G HN 0.508 nan 8.290 nan 0.000 0.549 189 G N 0.046 108.858 108.800 0.019 0.000 2.559 189 G HA2 0.361 4.205 3.960 -0.194 0.000 0.216 189 G HA3 0.361 4.205 3.960 -0.194 0.000 0.216 189 G C 0.756 175.650 174.900 -0.010 0.000 1.126 189 G CA 1.533 46.641 45.100 0.014 0.000 0.778 189 G HN 1.319 nan 8.290 nan 0.000 0.543 190 L N 1.316 122.527 121.223 -0.020 0.000 2.289 190 L HA 0.660 4.884 4.340 -0.194 0.000 0.285 190 L C -0.787 176.054 176.870 -0.048 0.000 1.049 190 L CA -0.190 54.626 54.840 -0.040 0.000 0.804 190 L CB 2.046 44.085 42.059 -0.033 0.000 1.195 190 L HN -0.149 nan 8.230 nan 0.000 0.428 191 T N 4.494 119.025 114.554 -0.038 0.000 2.881 191 T HA 0.520 4.754 4.350 -0.194 0.000 0.291 191 T C -0.829 173.786 174.700 -0.141 0.000 0.990 191 T CA -0.434 61.597 62.100 -0.114 0.000 0.976 191 T CB 1.497 70.306 68.868 -0.099 0.000 0.970 191 T HN 0.336 nan 8.240 nan 0.000 0.438 192 V N 4.097 123.892 119.914 -0.199 0.000 2.394 192 V HA 0.292 4.296 4.120 -0.194 0.000 0.282 192 V C -0.304 175.642 176.094 -0.248 0.000 1.031 192 V CA -0.396 61.816 62.300 -0.146 0.000 0.881 192 V CB 1.008 32.824 31.823 -0.012 0.000 0.982 192 V HN 0.943 nan 8.190 nan 0.000 0.451 193 Y N 2.112 122.286 120.300 -0.209 0.000 2.507 193 Y HA 0.349 4.783 4.550 -0.193 0.000 0.263 193 Y C 1.287 176.662 175.900 -0.876 0.000 1.093 193 Y CA 0.321 58.230 58.100 -0.319 0.000 1.285 193 Y CB 0.962 39.285 38.460 -0.230 0.000 1.115 193 Y HN 0.596 nan 8.280 nan 0.000 0.533 194 S N -0.916 114.327 115.700 -0.762 0.000 2.542 194 S HA 0.373 4.727 4.470 -0.194 0.000 0.276 194 S C -0.293 174.021 174.600 -0.477 0.000 1.148 194 S CA -0.616 57.014 58.200 -0.950 0.000 0.886 194 S CB 0.520 63.422 63.200 -0.497 0.000 1.109 194 S HN 0.167 nan 8.310 nan 0.000 0.458 195 L N 3.339 124.470 121.223 -0.153 0.000 2.567 195 L HA 0.373 4.596 4.340 -0.194 0.000 0.225 195 L C 1.556 178.513 176.870 0.145 0.000 1.119 195 L CA 0.539 55.470 54.840 0.152 0.000 0.871 195 L CB -0.885 41.343 42.059 0.283 0.000 1.036 195 L HN 1.053 nan 8.230 nan 0.000 0.459 196 G N 1.248 110.065 108.800 0.030 0.000 2.601 196 G HA2 -0.251 3.593 3.960 -0.194 0.000 0.252 196 G HA3 -0.251 3.593 3.960 -0.194 0.000 0.252 196 G C -0.372 174.552 174.900 0.039 0.000 1.294 196 G CA -0.407 44.716 45.100 0.037 0.000 0.912 196 G HN 0.338 nan 8.290 nan 0.000 0.574 197 E N -0.720 119.489 120.200 0.016 0.000 2.248 197 E HA 0.526 4.760 4.350 -0.194 0.000 0.267 197 E C -0.163 176.417 176.600 -0.034 0.000 0.877 197 E CA -0.832 55.562 56.400 -0.010 0.000 0.759 197 E CB 2.043 31.726 29.700 -0.028 0.000 1.182 197 E HN 0.496 nan 8.360 nan 0.000 0.418 198 I N 3.476 124.021 120.570 -0.042 0.000 2.471 198 I HA 0.066 4.120 4.170 -0.194 0.000 0.286 198 I C -0.072 175.989 176.117 -0.094 0.000 1.079 198 I CA -0.364 60.897 61.300 -0.065 0.000 1.398 198 I CB 0.357 38.311 38.000 -0.078 0.000 1.403 198 I HN 0.309 nan 8.210 nan 0.000 0.530 199 I N 6.391 126.882 120.570 -0.131 0.000 2.325 199 I HA 0.099 4.153 4.170 -0.194 0.000 0.291 199 I C 1.289 177.359 176.117 -0.077 0.000 1.019 199 I CA 0.086 61.252 61.300 -0.223 0.000 1.302 199 I CB 0.928 38.551 38.000 -0.628 0.000 1.401 199 I HN 0.675 nan 8.210 nan 0.000 0.485 200 T N -0.187 114.333 114.554 -0.057 0.000 2.955 200 T HA 0.007 4.241 4.350 -0.194 0.000 0.251 200 T C 0.813 175.530 174.700 0.028 0.000 1.002 200 T CA 0.017 62.119 62.100 0.002 0.000 0.970 200 T CB 0.012 68.874 68.868 -0.009 0.000 1.091 200 T HN 0.465 nan 8.240 nan 0.000 0.495 201 D N 1.287 121.684 120.400 -0.005 0.000 2.349 201 D HA 0.061 4.584 4.640 -0.194 0.000 0.224 201 D C 0.552 176.877 176.300 0.041 0.000 1.029 201 D CA -0.084 53.923 54.000 0.012 0.000 0.879 201 D CB -0.124 40.669 40.800 -0.012 0.000 0.906 201 D HN 0.372 nan 8.370 nan 0.000 0.528 202 R N 0.412 120.957 120.500 0.074 0.000 2.510 202 R HA 0.261 4.485 4.340 -0.194 0.000 0.294 202 R C -2.154 174.298 176.300 0.254 0.000 1.056 202 R CA -1.368 54.824 56.100 0.154 0.000 0.918 202 R CB 2.283 32.697 30.300 0.190 0.000 1.187 202 R HN -0.117 nan 8.270 nan 0.000 0.437 203 P HA -0.052 nan 4.420 nan 0.000 0.233 203 P C 0.905 178.250 177.300 0.075 0.000 1.167 203 P CA 0.707 63.920 63.100 0.189 0.000 0.770 203 P CB 0.404 32.170 31.700 0.110 0.000 0.837 204 G N -1.008 107.872 108.800 0.132 0.000 2.776 204 G HA2 -0.129 3.715 3.960 -0.194 0.000 0.209 204 G HA3 -0.129 3.715 3.960 -0.194 0.000 0.209 204 G C 0.584 175.430 174.900 -0.090 0.000 1.145 204 G CA -0.085 45.001 45.100 -0.023 0.000 0.791 204 G HN 0.173 nan 8.290 nan 0.000 0.530 205 F N 1.253 121.257 119.950 0.091 0.000 2.639 205 F HA 0.291 4.700 4.527 -0.196 0.000 0.300 205 F C 1.040 176.995 175.800 0.259 0.000 1.109 205 F CA -0.518 57.579 58.000 0.163 0.000 1.335 205 F CB 0.038 39.090 39.000 0.086 0.000 1.014 205 F HN 0.326 nan 8.300 nan 0.000 0.537 206 H N -1.531 117.668 119.070 0.216 0.000 3.014 206 H HA 0.553 4.999 4.556 -0.184 0.000 0.337 206 H C -1.775 173.628 175.328 0.125 0.000 1.320 206 H CA -0.967 55.105 56.048 0.041 0.000 1.128 206 H CB 1.786 31.520 29.762 -0.047 0.000 1.862 206 H HN 0.079 nan 8.280 nan 0.000 0.536 207 D N -0.422 120.029 120.400 0.084 0.000 2.867 207 D HA 0.080 4.604 4.640 -0.194 0.000 0.308 207 D C 1.153 177.582 176.300 0.216 0.000 1.202 207 D CA -0.416 53.623 54.000 0.063 0.000 1.035 207 D CB 0.479 41.339 40.800 0.101 0.000 1.427 207 D HN 0.490 nan 8.370 nan 0.000 0.570 208 E N 0.087 120.368 120.200 0.136 0.000 2.204 208 E HA -0.117 4.117 4.350 -0.194 0.000 0.195 208 E C 1.204 177.843 176.600 0.065 0.000 0.990 208 E CA 1.322 57.787 56.400 0.108 0.000 0.821 208 E CB -0.558 29.177 29.700 0.058 0.000 0.750 208 E HN 0.281 nan 8.360 nan 0.000 0.477 209 S N 0.064 115.821 115.700 0.096 0.000 2.456 209 S HA 0.423 4.776 4.470 -0.194 0.000 0.224 209 S C 0.765 175.439 174.600 0.123 0.000 1.035 209 S CA 0.300 58.547 58.200 0.078 0.000 0.940 209 S CB 0.418 63.662 63.200 0.073 0.000 0.799 209 S HN 0.569 nan 8.310 nan 0.000 0.508 210 A N 0.584 123.444 122.820 0.068 0.000 2.587 210 A HA 0.764 4.968 4.320 -0.194 0.000 0.293 210 A C -1.439 175.789 177.584 -0.593 0.000 1.087 210 A CA -0.654 51.229 52.037 -0.257 0.000 0.692 210 A CB 0.946 19.649 19.000 -0.496 0.000 1.291 210 A HN 0.228 nan 8.150 nan 0.000 0.407 211 I N 0.905 120.994 120.570 -0.801 0.000 2.377 211 I HA 0.358 4.411 4.170 -0.194 0.000 0.293 211 I C -1.372 174.274 176.117 -0.784 0.000 0.987 211 I CA -0.434 60.424 61.300 -0.738 0.000 1.185 211 I CB 1.460 39.039 38.000 -0.703 0.000 1.341 211 I HN 0.599 nan 8.210 nan 0.000 0.455 212 Y N 6.398 126.569 120.300 -0.214 0.000 2.721 212 Y HA 0.373 4.812 4.550 -0.185 0.000 0.328 212 Y C -2.336 173.496 175.900 -0.113 0.000 1.003 212 Y CA -3.222 54.702 58.100 -0.294 0.000 1.275 212 Y CB 0.110 38.430 38.460 -0.233 0.000 1.097 212 Y HN 0.320 nan 8.280 nan 0.000 0.514 213 P HA 0.113 nan 4.420 nan 0.000 0.280 213 P C -0.252 177.100 177.300 0.087 0.000 1.244 213 P CA -0.314 62.814 63.100 0.046 0.000 0.784 213 P CB 1.294 33.026 31.700 0.054 0.000 0.913 214 V N 3.503 123.447 119.914 0.051 0.000 2.521 214 V HA 0.335 4.339 4.120 -0.194 0.000 0.286 214 V C 1.615 177.733 176.094 0.039 0.000 1.034 214 V CA 1.780 64.103 62.300 0.039 0.000 1.045 214 V CB -0.325 31.479 31.823 -0.031 0.000 0.974 214 V HN 1.034 nan 8.190 nan 0.000 0.480 215 G N 4.190 113.026 108.800 0.060 0.000 2.176 215 G HA2 -0.292 3.552 3.960 -0.194 0.000 0.232 215 G HA3 -0.292 3.552 3.960 -0.194 0.000 0.232 215 G C 0.088 175.023 174.900 0.059 0.000 0.986 215 G CA 0.058 45.180 45.100 0.037 0.000 0.643 215 G HN 0.875 nan 8.290 nan 0.000 0.522 216 Y N 0.790 121.106 120.300 0.026 0.000 2.811 216 Y HA 0.324 4.757 4.550 -0.196 0.000 0.334 216 Y C 0.705 176.661 175.900 0.094 0.000 1.247 216 Y CA 0.812 58.958 58.100 0.075 0.000 1.526 216 Y CB 0.456 39.006 38.460 0.150 0.000 1.284 216 Y HN 0.648 nan 8.280 nan 0.000 0.586 217 C N 7.101 126.072 119.300 -0.547 0.000 2.752 217 C HA 0.747 5.091 4.460 -0.194 0.000 0.360 217 C C -0.961 173.819 174.990 -0.350 0.000 1.081 217 C CA 0.200 59.048 59.018 -0.284 0.000 1.272 217 C CB -0.201 27.440 27.740 -0.166 0.000 1.754 217 C HN 1.042 nan 8.230 nan 0.000 0.483 218 S N 3.272 118.893 115.700 -0.132 0.000 2.651 218 S HA 0.930 5.284 4.470 -0.194 0.000 0.279 218 S C -0.594 174.046 174.600 0.067 0.000 1.148 218 S CA -0.268 57.937 58.200 0.009 0.000 0.837 218 S CB 1.805 65.030 63.200 0.043 0.000 1.138 218 S HN 1.388 nan 8.310 nan 0.000 0.478 219 T N -1.086 113.543 114.554 0.126 0.000 2.887 219 T HA 0.764 4.998 4.350 -0.194 0.000 0.288 219 T C -0.691 174.006 174.700 -0.005 0.000 1.021 219 T CA -0.814 61.327 62.100 0.069 0.000 1.000 219 T CB 1.596 70.540 68.868 0.126 0.000 1.034 219 T HN 0.924 nan 8.240 nan 0.000 0.467 220 R N 2.285 122.751 120.500 -0.057 0.000 2.575 220 R HA 0.602 4.825 4.340 -0.194 0.000 0.293 220 R C -0.911 175.401 176.300 0.020 0.000 0.983 220 R CA -0.915 55.091 56.100 -0.157 0.000 0.887 220 R CB 1.253 31.184 30.300 -0.614 0.000 1.184 220 R HN 0.775 nan 8.270 nan 0.000 0.445 221 I N 4.713 125.316 120.570 0.056 0.000 2.471 221 I HA 0.239 4.293 4.170 -0.194 0.000 0.286 221 I C -0.506 175.789 176.117 0.297 0.000 1.079 221 I CA 0.116 61.511 61.300 0.159 0.000 1.398 221 I CB 0.504 38.563 38.000 0.098 0.000 1.403 221 I HN 0.616 nan 8.210 nan 0.000 0.530 222 Y N 3.900 124.344 120.300 0.240 0.000 2.689 222 Y HA 0.554 4.989 4.550 -0.193 0.000 0.333 222 Y C -0.183 175.916 175.900 0.332 0.000 1.208 222 Y CA -1.136 57.124 58.100 0.266 0.000 1.055 222 Y CB 1.536 40.176 38.460 0.300 0.000 1.304 222 Y HN 0.596 nan 8.280 nan 0.000 0.455 223 A N 2.122 124.989 122.820 0.079 0.000 2.587 223 A HA 0.251 4.454 4.320 -0.194 0.000 0.235 223 A C 0.193 178.004 177.584 0.378 0.000 1.044 223 A CA 0.799 52.910 52.037 0.123 0.000 0.754 223 A CB -0.219 18.749 19.000 -0.052 0.000 0.968 223 A HN 0.594 nan 8.150 nan 0.000 0.509 224 S N 2.349 118.200 115.700 0.252 0.000 2.549 224 S HA 0.262 4.615 4.470 -0.194 0.000 0.279 224 S C 1.268 176.003 174.600 0.225 0.000 1.321 224 S CA -0.317 58.026 58.200 0.238 0.000 1.054 224 S CB 0.054 63.312 63.200 0.097 0.000 0.899 224 S HN 0.585 nan 8.310 nan 0.000 0.497 225 M N 3.917 123.677 119.600 0.268 0.000 2.229 225 M HA -0.047 4.317 4.480 -0.194 0.000 0.264 225 M C 2.196 178.560 176.300 0.106 0.000 1.063 225 M CA 1.313 56.721 55.300 0.180 0.000 1.114 225 M CB -0.214 32.498 32.600 0.187 0.000 1.387 225 M HN 0.768 nan 8.290 nan 0.000 0.420 226 K N -0.162 120.290 120.400 0.087 0.000 2.044 226 K HA -0.045 4.159 4.320 -0.194 0.000 0.204 226 K C -0.237 176.389 176.600 0.043 0.000 1.049 226 K CA 0.915 57.233 56.287 0.051 0.000 0.945 226 K CB 0.344 32.864 32.500 0.033 0.000 0.724 226 K HN 0.337 nan 8.250 nan 0.000 0.440 227 C N 1.962 121.291 119.300 0.047 0.000 2.814 227 C HA 0.355 4.699 4.460 -0.194 0.000 0.269 227 C C -2.099 172.918 174.990 0.045 0.000 1.090 227 C CA -1.393 57.647 59.018 0.036 0.000 1.492 227 C CB 1.024 28.778 27.740 0.025 0.000 1.825 227 C HN 0.326 nan 8.230 nan 0.000 0.442 228 P HA -0.126 nan 4.420 nan 0.000 0.225 228 P C 1.220 178.535 177.300 0.026 0.000 1.148 228 P CA 1.477 64.605 63.100 0.045 0.000 0.779 228 P CB 0.099 31.820 31.700 0.035 0.000 0.780 229 D N -1.868 118.544 120.400 0.020 0.000 2.355 229 D HA -0.057 4.466 4.640 -0.194 0.000 0.218 229 D C 0.485 176.794 176.300 0.014 0.000 1.004 229 D CA 0.451 54.458 54.000 0.012 0.000 0.880 229 D CB -0.136 40.670 40.800 0.009 0.000 0.911 229 D HN 0.237 nan 8.370 nan 0.000 0.528 230 Q N -0.006 119.808 119.800 0.023 0.000 2.241 230 Q HA 0.513 4.737 4.340 -0.194 0.000 0.262 230 Q C -0.534 175.492 176.000 0.043 0.000 1.014 230 Q CA -0.785 55.033 55.803 0.026 0.000 0.885 230 Q CB 2.315 31.066 28.738 0.021 0.000 1.311 230 Q HN -0.106 nan 8.270 nan 0.000 0.461 231 K N 0.304 120.731 120.400 0.045 0.000 2.156 231 K HA 0.654 4.858 4.320 -0.194 0.000 0.250 231 K C -0.847 175.788 176.600 0.058 0.000 0.955 231 K CA -0.596 55.738 56.287 0.078 0.000 0.855 231 K CB 1.295 33.839 32.500 0.072 0.000 1.101 231 K HN 0.781 nan 8.250 nan 0.000 0.434 232 C N -0.351 118.992 119.300 0.072 0.000 3.236 232 C HA 0.594 4.938 4.460 -0.194 0.000 0.312 232 C C -0.525 174.446 174.990 -0.032 0.000 1.374 232 C CA -1.301 57.694 59.018 -0.040 0.000 1.455 232 C CB -0.024 27.619 27.740 -0.162 0.000 1.834 232 C HN 0.754 nan 8.230 nan 0.000 0.460 233 L N 1.639 122.813 121.223 -0.082 0.000 2.371 233 L HA 0.388 4.612 4.340 -0.194 0.000 0.272 233 L C -0.868 175.901 176.870 -0.168 0.000 1.124 233 L CA -0.047 54.775 54.840 -0.031 0.000 0.816 233 L CB 0.560 42.605 42.059 -0.024 0.000 1.129 233 L HN 0.708 nan 8.230 nan 0.000 0.448 234 Y N 0.573 120.898 120.300 0.042 0.000 2.364 234 Y HA 0.286 4.720 4.550 -0.194 0.000 0.340 234 Y C 0.385 176.276 175.900 -0.014 0.000 0.975 234 Y CA -0.692 57.439 58.100 0.052 0.000 1.089 234 Y CB 2.007 40.566 38.460 0.165 0.000 1.192 234 Y HN 0.405 nan 8.280 nan 0.000 0.454 235 T N 3.372 117.981 114.554 0.092 0.000 2.771 235 T HA 0.354 4.588 4.350 -0.194 0.000 0.291 235 T C -0.606 174.082 174.700 -0.021 0.000 0.954 235 T CA -0.335 61.769 62.100 0.006 0.000 1.045 235 T CB -0.140 68.701 68.868 -0.045 0.000 0.917 235 T HN 0.608 nan 8.240 nan 0.000 0.484 236 C N 4.194 123.424 119.300 -0.116 0.000 2.351 236 C HA 0.649 4.993 4.460 -0.194 0.000 0.326 236 C C 0.246 175.210 174.990 -0.043 0.000 1.272 236 C CA -0.810 57.992 59.018 -0.360 0.000 1.650 236 C CB 0.346 27.576 27.740 -0.850 0.000 2.257 236 C HN 0.838 nan 8.230 nan 0.000 0.505 237 Q N 1.736 121.624 119.800 0.145 0.000 2.379 237 Q HA 0.646 4.870 4.340 -0.194 0.000 0.278 237 Q C -1.361 174.903 176.000 0.441 0.000 1.068 237 Q CA -0.420 55.561 55.803 0.296 0.000 0.816 237 Q CB 2.401 31.220 28.738 0.135 0.000 1.387 237 Q HN 0.671 nan 8.270 nan 0.000 0.413 238 I N 2.012 122.781 120.570 0.331 0.000 2.362 238 I HA 0.434 4.488 4.170 -0.194 0.000 0.289 238 I C -0.350 175.774 176.117 0.012 0.000 0.994 238 I CA -0.607 60.718 61.300 0.042 0.000 1.158 238 I CB 1.082 39.049 38.000 -0.056 0.000 1.315 238 I HN 0.310 nan 8.210 nan 0.000 0.451 239 K N 3.405 123.771 120.400 -0.057 0.000 2.306 239 K HA 0.354 4.558 4.320 -0.194 0.000 0.236 239 K C -1.010 175.613 176.600 0.038 0.000 1.013 239 K CA -1.008 55.281 56.287 0.003 0.000 0.857 239 K CB 1.741 34.249 32.500 0.013 0.000 1.214 239 K HN 0.403 nan 8.250 nan 0.000 0.449 240 D N 0.643 121.088 120.400 0.075 0.000 2.339 240 D HA 0.140 4.664 4.640 -0.194 0.000 0.241 240 D C 0.307 176.691 176.300 0.140 0.000 1.183 240 D CA 0.001 54.101 54.000 0.167 0.000 0.859 240 D CB 0.929 41.760 40.800 0.052 0.000 1.067 240 D HN 0.714 nan 8.370 nan 0.000 0.484 241 G N 2.179 111.079 108.800 0.167 0.000 3.434 241 G HA2 0.431 4.275 3.960 -0.194 0.000 0.258 241 G HA3 0.431 4.275 3.960 -0.194 0.000 0.258 241 G C 0.966 175.924 174.900 0.096 0.000 1.128 241 G CA 0.337 45.476 45.100 0.064 0.000 0.792 241 G HN 0.855 nan 8.290 nan 0.000 0.539 242 G N -0.205 108.715 108.800 0.200 0.000 3.226 242 G HA2 -0.347 3.496 3.960 -0.194 0.000 0.270 242 G HA3 -0.347 3.496 3.960 -0.194 0.000 0.270 242 G C 1.193 176.233 174.900 0.234 0.000 1.592 242 G CA 0.355 45.552 45.100 0.162 0.000 1.055 242 G HN 0.536 nan 8.290 nan 0.000 0.582 243 V N 3.436 123.420 119.914 0.118 0.000 2.809 243 V HA 0.203 4.207 4.120 -0.194 0.000 0.256 243 V C 1.179 177.273 176.094 -0.000 0.000 1.080 243 V CA 2.825 65.183 62.300 0.097 0.000 1.102 243 V CB -0.535 31.305 31.823 0.027 0.000 0.705 243 V HN 0.967 nan 8.190 nan 0.000 0.475 244 Q N -0.930 118.753 119.800 -0.196 0.000 2.590 244 Q HA 0.490 4.714 4.340 -0.194 0.000 0.295 244 Q C -3.178 172.286 176.000 -0.893 0.000 0.973 244 Q CA -2.138 53.257 55.803 -0.680 0.000 0.768 244 Q CB 2.008 30.533 28.738 -0.354 0.000 1.479 244 Q HN -0.042 nan 8.270 nan 0.000 0.419 245 P HA -0.005 nan 4.420 nan 0.000 0.274 245 P C -1.325 175.702 177.300 -0.456 0.000 1.237 245 P CA -0.067 62.595 63.100 -0.729 0.000 0.793 245 P CB 0.619 31.805 31.700 -0.857 0.000 0.977 246 Q N 1.175 120.756 119.800 -0.365 0.000 2.322 246 Q HA 0.483 4.707 4.340 -0.194 0.000 0.265 246 Q C -1.627 174.204 176.000 -0.282 0.000 0.985 246 Q CA -0.526 55.164 55.803 -0.189 0.000 0.849 246 Q CB 0.507 29.214 28.738 -0.052 0.000 1.274 246 Q HN 0.217 nan 8.270 nan 0.000 0.449 247 F N 1.997 121.953 119.950 0.011 0.000 2.443 247 F HA 0.460 4.870 4.527 -0.196 0.000 0.335 247 F C 0.046 175.994 175.800 0.246 0.000 1.104 247 F CA -0.510 57.577 58.000 0.146 0.000 1.013 247 F CB 1.730 40.703 39.000 -0.044 0.000 1.136 247 F HN 0.468 nan 8.300 nan 0.000 0.470 248 E N 3.552 124.061 120.200 0.515 0.000 2.292 248 E HA 0.554 4.788 4.350 -0.194 0.000 0.272 248 E C -1.258 175.490 176.600 0.247 0.000 0.881 248 E CA -0.684 55.901 56.400 0.308 0.000 0.754 248 E CB 3.094 32.900 29.700 0.176 0.000 1.201 248 E HN 0.443 nan 8.360 nan 0.000 0.425 249 I N 2.416 123.091 120.570 0.175 0.000 2.418 249 I HA 0.291 4.345 4.170 -0.194 0.000 0.287 249 I C -0.823 175.387 176.117 0.155 0.000 1.008 249 I CA -1.021 60.345 61.300 0.109 0.000 1.104 249 I CB 1.800 39.843 38.000 0.072 0.000 1.264 249 I HN 0.194 nan 8.210 nan 0.000 0.438 250 V N 8.198 128.203 119.914 0.151 0.000 2.334 250 V HA 0.333 4.337 4.120 -0.194 0.000 0.281 250 V C -2.355 173.800 176.094 0.103 0.000 1.016 250 V CA -1.921 60.445 62.300 0.109 0.000 0.832 250 V CB 1.364 33.212 31.823 0.041 0.000 0.999 250 V HN 0.530 nan 8.190 nan 0.000 0.439 251 P HA 0.244 nan 4.420 nan 0.000 0.276 251 P C 0.517 177.699 177.300 -0.196 0.000 1.243 251 P CA -0.167 62.796 63.100 -0.229 0.000 0.768 251 P CB 0.929 32.574 31.700 -0.091 0.000 0.856 252 E N 2.202 122.243 120.200 -0.266 0.000 2.274 252 E HA -0.125 4.109 4.350 -0.194 0.000 0.194 252 E C 0.877 177.404 176.600 -0.121 0.000 0.996 252 E CA 1.074 57.383 56.400 -0.153 0.000 0.840 252 E CB -0.221 29.398 29.700 -0.136 0.000 0.772 252 E HN 0.605 nan 8.360 nan 0.000 0.491 253 D N -0.189 120.123 120.400 -0.146 0.000 2.328 253 D HA -0.054 4.470 4.640 -0.194 0.000 0.226 253 D C -0.080 176.186 176.300 -0.058 0.000 1.066 253 D CA 0.167 54.115 54.000 -0.087 0.000 0.861 253 D CB 0.200 40.953 40.800 -0.079 0.000 0.912 253 D HN -0.160 nan 8.370 nan 0.000 0.521 254 D N -0.712 119.653 120.400 -0.058 0.000 3.595 254 D HA 0.114 4.638 4.640 -0.194 0.000 0.253 254 D C -2.174 174.118 176.300 -0.013 0.000 1.395 254 D CA -1.013 52.973 54.000 -0.024 0.000 0.820 254 D CB 0.824 41.621 40.800 -0.005 0.000 1.431 254 D HN -0.169 nan 8.370 nan 0.000 0.690 255 P HA -0.125 nan 4.420 nan 0.000 0.221 255 P C 1.218 178.520 177.300 0.005 0.000 1.145 255 P CA 1.143 64.236 63.100 -0.012 0.000 0.795 255 P CB 0.338 32.026 31.700 -0.020 0.000 0.775 256 Q N -0.646 119.157 119.800 0.006 0.000 2.311 256 Q HA -0.070 4.153 4.340 -0.194 0.000 0.203 256 Q C 0.498 176.510 176.000 0.021 0.000 0.954 256 Q CA 0.890 56.700 55.803 0.011 0.000 0.885 256 Q CB -0.606 28.137 28.738 0.008 0.000 0.963 256 Q HN 0.527 nan 8.270 nan 0.000 0.471 257 N N -0.060 118.657 118.700 0.029 0.000 3.131 257 N HA 0.400 5.024 4.740 -0.194 0.000 0.312 257 N C -0.689 174.856 175.510 0.060 0.000 1.433 257 N CA -0.278 52.797 53.050 0.041 0.000 1.141 257 N CB 0.849 39.361 38.487 0.042 0.000 1.431 257 N HN 0.016 nan 8.380 nan 0.000 0.523 258 A N 0.972 123.826 122.820 0.056 0.000 2.466 258 A HA 0.307 4.510 4.320 -0.194 0.000 0.238 258 A C 0.082 177.711 177.584 0.075 0.000 1.074 258 A CA -0.144 51.937 52.037 0.074 0.000 0.774 258 A CB 0.114 19.152 19.000 0.063 0.000 1.015 258 A HN 0.599 nan 8.150 nan 0.000 0.498 259 I N 1.880 122.505 120.570 0.091 0.000 2.362 259 I HA 0.391 4.445 4.170 -0.194 0.000 0.289 259 I C -0.806 175.375 176.117 0.106 0.000 0.994 259 I CA -0.545 60.804 61.300 0.081 0.000 1.158 259 I CB 1.797 39.837 38.000 0.067 0.000 1.315 259 I HN 0.275 nan 8.210 nan 0.000 0.451 260 V N 5.290 125.258 119.914 0.090 0.000 2.588 260 V HA 0.716 4.720 4.120 -0.194 0.000 0.304 260 V C -0.162 175.986 176.094 0.089 0.000 1.042 260 V CA -0.288 62.077 62.300 0.107 0.000 0.877 260 V CB 1.825 33.695 31.823 0.078 0.000 0.996 260 V HN 0.921 nan 8.190 nan 0.000 0.425 261 S N 2.119 117.892 115.700 0.122 0.000 2.672 261 S HA 0.393 4.747 4.470 -0.194 0.000 0.271 261 S C 0.421 175.097 174.600 0.127 0.000 1.171 261 S CA 0.118 58.365 58.200 0.079 0.000 0.817 261 S CB 1.609 64.826 63.200 0.028 0.000 1.150 261 S HN 1.050 nan 8.310 nan 0.000 0.478 262 S N 0.127 115.861 115.700 0.056 0.000 2.605 262 S HA 0.422 4.776 4.470 -0.194 0.000 0.217 262 S C 0.511 175.113 174.600 0.003 0.000 0.958 262 S CA 0.326 58.570 58.200 0.073 0.000 0.919 262 S CB -0.935 62.252 63.200 -0.021 0.000 0.780 262 S HN 1.674 nan 8.310 nan 0.000 0.507 263 S N -0.790 114.782 115.700 -0.214 0.000 2.556 263 S HA 0.799 5.153 4.470 -0.194 0.000 0.271 263 S C 0.674 174.698 174.600 -0.959 0.000 1.135 263 S CA -0.373 57.366 58.200 -0.768 0.000 0.858 263 S CB 1.280 64.200 63.200 -0.466 0.000 1.114 263 S HN 0.293 nan 8.310 nan 0.000 0.468 264 A N 1.540 123.456 122.820 -1.506 0.000 1.933 264 A HA -0.020 4.183 4.320 -0.194 0.000 0.218 264 A C 1.639 178.965 177.584 -0.430 0.000 1.175 264 A CA 1.866 53.288 52.037 -1.025 0.000 0.628 264 A CB -1.096 17.246 19.000 -1.096 0.000 0.814 264 A HN 0.867 nan 8.150 nan 0.000 0.444 265 D N 0.243 120.429 120.400 -0.357 0.000 2.104 265 D HA -0.108 4.415 4.640 -0.194 0.000 0.194 265 D C 2.236 178.455 176.300 -0.136 0.000 0.994 265 D CA 1.681 55.578 54.000 -0.170 0.000 0.830 265 D CB -0.464 40.247 40.800 -0.149 0.000 0.959 265 D HN 0.420 nan 8.370 nan 0.000 0.452 266 A N 0.218 122.936 122.820 -0.169 0.000 1.933 266 A HA -0.186 4.017 4.320 -0.194 0.000 0.218 266 A C 2.559 180.095 177.584 -0.081 0.000 1.175 266 A CA 1.340 53.308 52.037 -0.115 0.000 0.628 266 A CB -0.901 18.034 19.000 -0.107 0.000 0.814 266 A HN 0.356 nan 8.150 nan 0.000 0.444 267 C N -1.795 117.470 119.300 -0.060 0.000 2.432 267 C HA -0.098 4.246 4.460 -0.194 0.000 0.277 267 C C 2.609 177.564 174.990 -0.057 0.000 1.249 267 C CA 1.119 60.141 59.018 0.006 0.000 1.725 267 C CB -1.536 26.303 27.740 0.164 0.000 2.028 267 C HN 0.774 nan 8.230 nan 0.000 0.477 268 H N 0.609 119.542 119.070 -0.229 0.000 2.353 268 H HA -0.114 4.326 4.556 -0.193 0.000 0.300 268 H C 2.297 177.467 175.328 -0.264 0.000 1.090 268 H CA 1.382 57.193 56.048 -0.394 0.000 1.327 268 H CB -0.003 29.533 29.762 -0.376 0.000 1.383 268 H HN 0.436 nan 8.280 nan 0.000 0.508 269 A N 0.859 123.538 122.820 -0.235 0.000 1.940 269 A HA -0.221 3.982 4.320 -0.194 0.000 0.219 269 A C 2.241 179.719 177.584 -0.176 0.000 1.176 269 A CA 1.914 53.807 52.037 -0.239 0.000 0.631 269 A CB -0.450 18.459 19.000 -0.151 0.000 0.814 269 A HN 0.532 nan 8.150 nan 0.000 0.446 270 E N 0.057 120.181 120.200 -0.125 0.000 2.106 270 E HA -0.118 4.115 4.350 -0.194 0.000 0.192 270 E C 1.835 178.387 176.600 -0.080 0.000 0.984 270 E CA 1.114 57.466 56.400 -0.080 0.000 0.806 270 E CB -0.439 29.234 29.700 -0.045 0.000 0.750 270 E HN 0.562 nan 8.360 nan 0.000 0.458 271 L N -0.072 121.077 121.223 -0.124 0.000 1.989 271 L HA -0.176 4.048 4.340 -0.194 0.000 0.211 271 L C 2.291 179.117 176.870 -0.073 0.000 1.071 271 L CA 1.393 56.166 54.840 -0.112 0.000 0.749 271 L CB -0.249 41.647 42.059 -0.272 0.000 0.890 271 L HN 0.252 nan 8.230 nan 0.000 0.431 272 L N -0.433 120.700 121.223 -0.151 0.000 2.042 272 L HA -0.267 3.957 4.340 -0.194 0.000 0.210 272 L C 2.865 179.699 176.870 -0.059 0.000 1.076 272 L CA 1.524 56.303 54.840 -0.101 0.000 0.749 272 L CB -0.650 41.280 42.059 -0.214 0.000 0.893 272 L HN 0.335 nan 8.230 nan 0.000 0.432 273 R N -0.310 120.147 120.500 -0.073 0.000 2.091 273 R HA -0.165 4.058 4.340 -0.194 0.000 0.238 273 R C 2.182 178.473 176.300 -0.016 0.000 1.136 273 R CA 2.074 58.148 56.100 -0.043 0.000 0.959 273 R CB -0.234 30.039 30.300 -0.045 0.000 0.856 273 R HN 0.303 nan 8.270 nan 0.000 0.437 274 T N 0.998 115.549 114.554 -0.005 0.000 2.857 274 T HA -0.039 4.195 4.350 -0.194 0.000 0.266 274 T C 1.836 176.555 174.700 0.033 0.000 1.048 274 T CA 1.218 63.329 62.100 0.019 0.000 1.139 274 T CB -0.072 68.817 68.868 0.035 0.000 0.874 274 T HN 0.189 nan 8.240 nan 0.000 0.455 275 I N 1.126 121.722 120.570 0.043 0.000 2.163 275 I HA -0.196 3.858 4.170 -0.194 0.000 0.243 275 I C 2.710 178.843 176.117 0.028 0.000 1.085 275 I CA 0.979 62.311 61.300 0.053 0.000 1.347 275 I CB -0.374 37.669 38.000 0.072 0.000 1.044 275 I HN 0.179 nan 8.210 nan 0.000 0.408 276 S N 0.229 115.937 115.700 0.012 0.000 2.370 276 S HA -0.217 4.136 4.470 -0.194 0.000 0.226 276 S C 2.134 176.736 174.600 0.004 0.000 1.033 276 S CA 2.157 60.359 58.200 0.003 0.000 1.011 276 S CB -0.557 62.638 63.200 -0.009 0.000 0.852 276 S HN 0.674 nan 8.310 nan 0.000 0.457 277 T N -0.396 114.161 114.554 0.006 0.000 2.867 277 T HA -0.070 4.164 4.350 -0.194 0.000 0.268 277 T C 1.797 176.503 174.700 0.011 0.000 1.057 277 T CA 1.724 63.827 62.100 0.006 0.000 1.136 277 T CB -0.898 67.974 68.868 0.005 0.000 0.874 277 T HN 0.303 nan 8.240 nan 0.000 0.466 278 T N 2.022 116.587 114.554 0.018 0.000 2.777 278 T HA 0.149 4.382 4.350 -0.194 0.000 0.266 278 T C 1.937 176.647 174.700 0.016 0.000 1.040 278 T CA 1.314 63.427 62.100 0.021 0.000 1.141 278 T CB -0.367 68.520 68.868 0.031 0.000 0.868 278 T HN 0.360 nan 8.240 nan 0.000 0.444 279 M N 0.365 119.974 119.600 0.015 0.000 2.492 279 M HA 0.179 4.543 4.480 -0.194 0.000 0.262 279 M C 1.755 178.059 176.300 0.006 0.000 1.090 279 M CA 0.694 56.001 55.300 0.010 0.000 1.110 279 M CB -0.067 32.538 32.600 0.009 0.000 1.407 279 M HN 0.457 nan 8.290 nan 0.000 0.470 280 G N 2.131 110.934 108.800 0.005 0.000 2.176 280 G HA2 -0.275 3.569 3.960 -0.194 0.000 0.252 280 G HA3 -0.275 3.569 3.960 -0.194 0.000 0.252 280 G C -0.113 174.787 174.900 0.000 0.000 1.024 280 G CA 0.648 45.749 45.100 0.002 0.000 0.755 280 G HN 0.414 nan 8.290 nan 0.000 0.507 281 K N -0.297 120.103 120.400 -0.000 0.000 2.613 281 K HA 0.701 4.905 4.320 -0.194 0.000 0.248 281 K C -0.514 176.083 176.600 -0.005 0.000 0.959 281 K CA -0.999 55.286 56.287 -0.003 0.000 0.855 281 K CB 0.998 33.497 32.500 -0.002 0.000 1.143 281 K HN 0.297 nan 8.250 nan 0.000 0.437 282 L N 4.241 125.460 121.223 -0.008 0.000 2.375 282 L HA 0.566 4.790 4.340 -0.194 0.000 0.271 282 L C -0.590 176.273 176.870 -0.013 0.000 1.107 282 L CA 0.165 54.997 54.840 -0.012 0.000 0.806 282 L CB 0.804 42.855 42.059 -0.013 0.000 1.146 282 L HN 0.832 nan 8.230 nan 0.000 0.447 283 M N 6.333 125.922 119.600 -0.018 0.000 2.746 283 M HA 0.286 4.650 4.480 -0.194 0.000 0.209 283 M C -1.779 174.506 176.300 -0.024 0.000 1.077 283 M CA -1.156 54.133 55.300 -0.018 0.000 0.695 283 M CB 1.010 33.600 32.600 -0.016 0.000 1.416 283 M HN 0.416 nan 8.290 nan 0.000 0.459 284 P HA -0.046 nan 4.420 nan 0.000 0.229 284 P C 0.298 177.584 177.300 -0.024 0.000 1.160 284 P CA 1.156 64.241 63.100 -0.026 0.000 0.777 284 P CB 0.212 31.900 31.700 -0.021 0.000 0.814 285 N N -0.298 118.391 118.700 -0.018 0.000 2.336 285 N HA 0.035 4.659 4.740 -0.194 0.000 0.189 285 N C 0.444 175.946 175.510 -0.014 0.000 1.113 285 N CA -0.093 52.948 53.050 -0.015 0.000 0.858 285 N CB -0.008 38.473 38.487 -0.009 0.000 0.970 285 N HN 0.167 nan 8.380 nan 0.000 0.471 286 L N 2.843 124.055 121.223 -0.018 0.000 2.385 286 L HA 0.214 4.438 4.340 -0.194 0.000 0.281 286 L C 0.044 176.895 176.870 -0.032 0.000 1.106 286 L CA -0.311 54.520 54.840 -0.016 0.000 0.856 286 L CB -0.126 41.921 42.059 -0.019 0.000 1.186 286 L HN 0.044 nan 8.230 nan 0.000 0.453 287 L N 5.794 127.008 121.223 -0.014 0.000 2.375 287 L HA 0.697 4.921 4.340 -0.194 0.000 0.271 287 L C -2.166 174.696 176.870 -0.013 0.000 1.107 287 L CA -1.649 53.179 54.840 -0.020 0.000 0.806 287 L CB 0.286 42.342 42.059 -0.006 0.000 1.146 287 L HN 0.448 nan 8.230 nan 0.000 0.447 288 P HA 0.217 nan 4.420 nan 0.000 0.269 288 P C -0.912 176.471 177.300 0.138 0.000 1.209 288 P CA -0.222 62.887 63.100 0.015 0.000 0.776 288 P CB 0.979 32.654 31.700 -0.041 0.000 0.876 289 A N 1.751 124.781 122.820 0.350 0.000 3.410 289 A HA 0.506 4.710 4.320 -0.194 0.000 0.276 289 A C 1.362 178.925 177.584 -0.035 0.000 0.995 289 A CA 0.053 52.157 52.037 0.112 0.000 0.934 289 A CB -0.313 18.753 19.000 0.110 0.000 1.191 289 A HN 0.556 nan 8.150 nan 0.000 0.511 290 G N 0.732 109.497 108.800 -0.058 0.000 2.418 290 G HA2 0.039 3.883 3.960 -0.194 0.000 0.217 290 G HA3 0.039 3.883 3.960 -0.194 0.000 0.217 290 G C 1.592 176.328 174.900 -0.272 0.000 1.158 290 G CA 1.377 46.384 45.100 -0.156 0.000 0.771 290 G HN 1.012 nan 8.290 nan 0.000 0.545 291 A N 1.137 123.712 122.820 -0.409 0.000 1.902 291 A HA -0.052 4.152 4.320 -0.194 0.000 0.217 291 A C 2.095 179.315 177.584 -0.606 0.000 1.181 291 A CA 2.120 53.605 52.037 -0.920 0.000 0.623 291 A CB -0.394 18.277 19.000 -0.548 0.000 0.818 291 A HN 0.281 nan 8.150 nan 0.000 0.443 292 D N -1.104 119.139 120.400 -0.261 0.000 2.097 292 D HA -0.123 4.401 4.640 -0.194 0.000 0.195 292 D C 1.622 177.870 176.300 -0.087 0.000 0.989 292 D CA 1.152 55.075 54.000 -0.127 0.000 0.827 292 D CB -0.486 40.281 40.800 -0.054 0.000 0.966 292 D HN 0.463 nan 8.370 nan 0.000 0.456 293 F N 0.388 120.179 119.950 -0.266 0.000 2.075 293 F HA -0.196 4.214 4.527 -0.194 0.000 0.297 293 F C 2.074 177.826 175.800 -0.080 0.000 1.113 293 F CA 1.251 59.078 58.000 -0.288 0.000 1.218 293 F CB -0.258 38.388 39.000 -0.591 0.000 0.984 293 F HN -0.172 nan 8.300 nan 0.000 0.472 294 F N 0.426 120.370 119.950 -0.009 0.000 2.234 294 F HA 0.088 4.498 4.527 -0.194 0.000 0.299 294 F C 2.337 178.198 175.800 0.102 0.000 1.087 294 F CA 1.461 59.523 58.000 0.102 0.000 1.340 294 F CB -0.838 38.240 39.000 0.131 0.000 1.031 294 F HN 0.213 nan 8.300 nan 0.000 0.500 295 G N -0.738 108.107 108.800 0.076 0.000 2.195 295 G HA2 -0.327 3.517 3.960 -0.194 0.000 0.224 295 G HA3 -0.327 3.517 3.960 -0.194 0.000 0.224 295 G C 0.986 176.001 174.900 0.192 0.000 0.990 295 G CA 0.177 45.365 45.100 0.146 0.000 0.639 295 G HN 0.405 nan 8.290 nan 0.000 0.514 296 F N 2.159 122.195 119.950 0.143 0.000 2.604 296 F HA 0.269 4.679 4.527 -0.195 0.000 0.298 296 F C 2.116 177.920 175.800 0.007 0.000 1.131 296 F CA 1.229 59.232 58.000 0.005 0.000 1.457 296 F CB -0.592 38.220 39.000 -0.312 0.000 1.095 296 F HN 0.359 nan 8.300 nan 0.000 0.574 297 S N -1.410 114.262 115.700 -0.047 0.000 2.558 297 S HA -0.039 4.315 4.470 -0.194 0.000 0.217 297 S C 0.840 175.535 174.600 0.157 0.000 0.975 297 S CA -0.300 57.915 58.200 0.026 0.000 0.912 297 S CB -1.075 62.079 63.200 -0.077 0.000 0.776 297 S HN 0.539 nan 8.310 nan 0.000 0.526 298 H N 3.408 122.539 119.070 0.102 0.000 2.964 298 H HA 0.138 4.576 4.556 -0.196 0.000 0.328 298 H C -1.953 173.501 175.328 0.210 0.000 1.030 298 H CA -0.937 55.190 56.048 0.132 0.000 1.445 298 H CB 1.084 30.926 29.762 0.133 0.000 1.449 298 H HN 0.028 nan 8.280 nan 0.000 0.581 299 P HA -0.142 nan 4.420 nan 0.000 0.218 299 P C 1.064 178.689 177.300 0.541 0.000 1.148 299 P CA 2.144 65.371 63.100 0.211 0.000 0.822 299 P CB 0.088 31.721 31.700 -0.112 0.000 0.784 300 A N -0.671 122.615 122.820 0.776 0.000 1.898 300 A HA -0.155 4.049 4.320 -0.194 0.000 0.216 300 A C 2.042 179.832 177.584 0.344 0.000 1.181 300 A CA 1.414 53.769 52.037 0.531 0.000 0.620 300 A CB -1.337 17.890 19.000 0.378 0.000 0.819 300 A HN 0.033 nan 8.150 nan 0.000 0.442 301 I N -0.732 120.068 120.570 0.383 0.000 2.286 301 I HA -0.153 3.900 4.170 -0.194 0.000 0.245 301 I C 2.227 178.552 176.117 0.347 0.000 1.104 301 I CA 1.669 63.164 61.300 0.324 0.000 1.397 301 I CB -1.853 36.361 38.000 0.355 0.000 1.072 301 I HN 0.597 nan 8.210 nan 0.000 0.417 302 H N 1.515 120.736 119.070 0.251 0.000 2.319 302 H HA -0.177 4.264 4.556 -0.192 0.000 0.297 302 H C 2.049 177.458 175.328 0.134 0.000 1.097 302 H CA 1.805 57.964 56.048 0.184 0.000 1.285 302 H CB 0.329 30.199 29.762 0.180 0.000 1.368 302 H HN 0.292 nan 8.280 nan 0.000 0.495 303 N N 0.279 119.154 118.700 0.292 0.000 2.270 303 N HA -0.105 4.519 4.740 -0.194 0.000 0.181 303 N C 2.038 177.624 175.510 0.127 0.000 1.016 303 N CA 0.706 53.860 53.050 0.174 0.000 0.870 303 N CB 0.125 38.744 38.487 0.220 0.000 0.979 303 N HN 0.403 nan 8.380 nan 0.000 0.431 304 L N 0.848 122.154 121.223 0.138 0.000 2.109 304 L HA -0.036 4.188 4.340 -0.194 0.000 0.207 304 L C 2.209 179.132 176.870 0.087 0.000 1.086 304 L CA 0.630 55.527 54.840 0.095 0.000 0.760 304 L CB -0.251 41.866 42.059 0.097 0.000 0.910 304 L HN 0.073 nan 8.230 nan 0.000 0.437 305 I N -0.462 120.168 120.570 0.100 0.000 2.208 305 I HA -0.345 3.708 4.170 -0.194 0.000 0.245 305 I C 2.537 178.600 176.117 -0.090 0.000 1.097 305 I CA 1.348 62.661 61.300 0.021 0.000 1.363 305 I CB -0.305 37.689 38.000 -0.011 0.000 1.051 305 I HN 0.353 nan 8.210 nan 0.000 0.413 306 Q N 0.045 119.770 119.800 -0.125 0.000 2.297 306 Q HA -0.170 4.054 4.340 -0.194 0.000 0.208 306 Q C 2.021 177.987 176.000 -0.057 0.000 0.981 306 Q CA 1.518 57.147 55.803 -0.290 0.000 0.876 306 Q CB -0.088 28.474 28.738 -0.295 0.000 0.921 306 Q HN 0.446 nan 8.270 nan 0.000 0.446 307 S N -0.534 115.188 115.700 0.036 0.000 2.593 307 S HA 0.050 4.404 4.470 -0.194 0.000 0.217 307 S C 0.503 175.146 174.600 0.070 0.000 0.966 307 S CA -0.329 57.926 58.200 0.091 0.000 0.914 307 S CB 0.222 63.465 63.200 0.072 0.000 0.776 307 S HN 0.289 nan 8.310 nan 0.000 0.523 308 C N 2.999 122.324 119.300 0.040 0.000 2.443 308 C HA 0.418 4.762 4.460 -0.194 0.000 0.369 308 C C -2.130 172.883 174.990 0.039 0.000 1.241 308 C CA -1.694 57.346 59.018 0.038 0.000 2.413 308 C CB 0.118 27.875 27.740 0.028 0.000 2.451 308 C HN 0.247 nan 8.230 nan 0.000 0.595 309 P HA 0.263 nan 4.420 nan 0.000 0.265 309 P C 0.738 178.049 177.300 0.019 0.000 1.193 309 P CA 1.733 64.853 63.100 0.033 0.000 0.765 309 P CB 0.175 31.889 31.700 0.023 0.000 0.823 310 G N 2.456 111.276 108.800 0.034 0.000 2.213 310 G HA2 -0.309 3.534 3.960 -0.194 0.000 0.236 310 G HA3 -0.309 3.534 3.960 -0.194 0.000 0.236 310 G C 1.232 176.147 174.900 0.025 0.000 0.991 310 G CA 0.467 45.579 45.100 0.019 0.000 0.629 310 G HN 0.663 nan 8.290 nan 0.000 0.517 311 A N 1.262 124.108 122.820 0.042 0.000 1.986 311 A HA -0.044 4.160 4.320 -0.194 0.000 0.220 311 A C 2.270 179.999 177.584 0.242 0.000 1.171 311 A CA 2.516 54.558 52.037 0.009 0.000 0.640 311 A CB -0.556 18.397 19.000 -0.079 0.000 0.811 311 A HN 1.133 nan 8.150 nan 0.000 0.451 312 R N -0.336 120.377 120.500 0.355 0.000 2.189 312 R HA 0.009 4.233 4.340 -0.194 0.000 0.218 312 R C 1.420 177.822 176.300 0.171 0.000 1.074 312 R CA 1.430 57.733 56.100 0.339 0.000 0.991 312 R CB -0.323 30.063 30.300 0.142 0.000 0.883 312 R HN 0.401 nan 8.270 nan 0.000 0.457 313 K N 0.464 120.918 120.400 0.090 0.000 2.487 313 K HA 0.116 4.320 4.320 -0.194 0.000 0.192 313 K C -0.184 176.406 176.600 -0.017 0.000 1.027 313 K CA 0.038 56.348 56.287 0.039 0.000 1.054 313 K CB 0.366 32.880 32.500 0.024 0.000 0.824 313 K HN 0.124 nan 8.250 nan 0.000 0.510 314 C N 2.711 121.938 119.300 -0.121 0.000 2.311 314 C HA 0.161 4.505 4.460 -0.194 0.000 0.357 314 C C 2.084 176.928 174.990 -0.244 0.000 1.086 314 C CA -1.024 57.657 59.018 -0.560 0.000 1.486 314 C CB -1.766 25.407 27.740 -0.946 0.000 1.974 314 C HN 0.480 nan 8.230 nan 0.000 0.508 315 I N 0.713 121.311 120.570 0.046 0.000 2.361 315 I HA -0.112 3.942 4.170 -0.194 0.000 0.251 315 I C 1.708 177.989 176.117 0.273 0.000 1.133 315 I CA 1.728 63.140 61.300 0.186 0.000 1.413 315 I CB -0.383 37.725 38.000 0.180 0.000 1.073 315 I HN 0.480 nan 8.210 nan 0.000 0.424 316 N N -0.022 118.982 118.700 0.506 0.000 2.412 316 N HA -0.019 4.605 4.740 -0.194 0.000 0.184 316 N C 0.122 175.851 175.510 0.365 0.000 1.101 316 N CA 0.159 53.438 53.050 0.382 0.000 0.881 316 N CB -0.108 38.553 38.487 0.291 0.000 0.969 316 N HN 0.481 nan 8.380 nan 0.000 0.459 317 Y N 2.483 122.938 120.300 0.258 0.000 2.377 317 Y HA 0.105 4.523 4.550 -0.220 0.000 0.330 317 Y C 0.113 176.120 175.900 0.178 0.000 1.108 317 Y CA -0.347 57.850 58.100 0.161 0.000 1.308 317 Y CB 0.438 38.874 38.460 -0.040 0.000 1.216 317 Y HN -0.058 nan 8.280 nan 0.000 0.518 318 Q N 6.122 125.594 119.800 -0.547 0.000 2.322 318 Q HA 0.103 4.327 4.340 -0.194 0.000 0.256 318 Q C -1.245 174.319 176.000 -0.726 0.000 0.960 318 Q CA -0.500 55.068 55.803 -0.391 0.000 0.934 318 Q CB 0.849 29.472 28.738 -0.192 0.000 1.200 318 Q HN 0.672 nan 8.270 nan 0.000 0.435 319 W N 2.812 123.847 121.300 -0.442 0.000 2.190 319 W HA 0.255 4.932 4.660 0.028 0.000 0.330 319 W C 0.404 176.829 176.519 -0.157 0.000 1.299 319 W CA -0.246 56.963 57.345 -0.226 0.000 1.215 319 W CB 0.453 29.897 29.460 -0.026 0.000 1.147 319 W HN 0.362 nan 8.180 nan 0.000 0.563 320 V N 0.113 120.051 119.914 0.040 0.000 3.181 320 V HA 0.677 4.681 4.120 -0.194 0.000 0.314 320 V C -0.376 175.748 176.094 0.051 0.000 1.173 320 V CA -1.552 60.724 62.300 -0.040 0.000 1.052 320 V CB 1.979 33.632 31.823 -0.284 0.000 1.123 320 V HN 0.391 nan 8.190 nan 0.000 0.454 321 K N 0.307 120.717 120.400 0.017 0.000 2.350 321 K HA 0.511 4.715 4.320 -0.194 0.000 0.241 321 K C -1.567 175.078 176.600 0.074 0.000 0.994 321 K CA -0.433 55.901 56.287 0.079 0.000 0.839 321 K CB 2.653 35.197 32.500 0.073 0.000 1.244 321 K HN 0.749 nan 8.250 nan 0.000 0.443 322 F N 2.220 122.170 119.950 -0.000 0.000 2.368 322 F HA 0.113 4.518 4.527 -0.202 0.000 0.362 322 F C -0.053 175.748 175.800 0.002 0.000 1.137 322 F CA -0.159 57.841 58.000 0.000 0.000 1.161 322 F CB 0.404 39.417 39.000 0.023 0.000 1.265 322 F HN 0.254 nan 8.300 nan 0.000 0.530 323 D N 6.140 126.350 120.400 -0.318 0.000 2.517 323 D HA 0.425 4.949 4.640 -0.194 0.000 0.301 323 D C -0.980 175.144 176.300 -0.293 0.000 1.202 323 D CA 0.243 54.129 54.000 -0.189 0.000 0.910 323 D CB 0.746 41.478 40.800 -0.113 0.000 1.021 323 D HN 0.339 nan 8.370 nan 0.000 0.499 324 V N 0.000 119.716 119.914 -0.330 0.000 2.409 324 V HA 0.000 4.004 4.120 -0.194 0.000 0.244 324 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 324 V CB 0.000 31.475 31.823 -0.579 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556