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 1dkd_1_B DATA FIRST_RESID 191 DATA SEQUENCE EGMQFDRGYL SPYFINKPET GAVELESPFI LLADKKISNI REMLPVLEAV DATA SEQUENCE AKAGKPLLII AEDVEGEALA TLVVNTMRGI VKVAAVKAPG FGDRRKAMLQ DATA SEQUENCE DIATLTGGTV ISEEIGMELE KATLEDLGQA KRVVINKDTT TIIDGV 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 191 E HA 0.000 nan 4.350 nan 0.000 0.291 191 E C 0.000 176.610 176.600 0.016 0.000 1.382 191 E CA 0.000 56.408 56.400 0.013 0.000 0.976 191 E CB 0.000 29.708 29.700 0.013 0.000 0.812 192 G N 1.138 109.950 108.800 0.020 0.000 2.481 192 G HA2 0.821 4.781 3.960 0.000 0.000 0.315 192 G HA3 0.821 4.781 3.960 0.000 0.000 0.315 192 G C -0.483 174.441 174.900 0.039 0.000 1.231 192 G CA -0.713 44.401 45.100 0.023 0.000 0.968 192 G HN 0.551 nan 8.290 nan 0.000 0.482 193 M N 0.926 120.556 119.600 0.049 0.000 2.365 193 M HA 0.414 4.894 4.480 0.000 0.000 0.288 193 M C -1.606 174.744 176.300 0.082 0.000 1.152 193 M CA -0.520 54.836 55.300 0.092 0.000 0.948 193 M CB 2.158 34.836 32.600 0.131 0.000 1.729 193 M HN 0.736 nan 8.290 nan 0.000 0.487 194 Q N 3.952 123.820 119.800 0.113 0.000 2.327 194 Q HA 0.665 5.006 4.340 0.000 0.000 0.265 194 Q C -2.174 173.897 176.000 0.119 0.000 0.993 194 Q CA -0.427 55.377 55.803 0.002 0.000 0.885 194 Q CB 2.413 31.128 28.738 -0.039 0.000 1.379 194 Q HN 0.589 nan 8.270 nan 0.000 0.408 195 F N -0.161 119.790 119.950 0.001 0.000 2.629 195 F HA 0.546 5.073 4.527 0.000 0.000 0.316 195 F C -0.343 175.455 175.800 -0.003 0.000 1.081 195 F CA -1.234 56.767 58.000 0.002 0.000 0.954 195 F CB 0.948 39.951 39.000 0.006 0.000 1.337 195 F HN 0.275 nan 8.300 nan 0.000 0.474 196 D N 2.469 122.974 120.400 0.175 0.000 2.801 196 D HA 0.169 4.809 4.640 0.000 0.000 0.232 196 D C -0.251 176.103 176.300 0.090 0.000 1.128 196 D CA 0.290 54.331 54.000 0.070 0.000 1.003 196 D CB -0.195 40.639 40.800 0.058 0.000 1.110 196 D HN 0.266 nan 8.370 nan 0.000 0.477 197 R N 0.044 120.585 120.500 0.067 0.000 2.574 197 R HA 0.592 4.932 4.340 0.000 0.000 0.288 197 R C 0.383 176.653 176.300 -0.051 0.000 1.004 197 R CA -0.754 55.397 56.100 0.085 0.000 0.895 197 R CB 2.137 32.612 30.300 0.292 0.000 1.191 197 R HN 0.161 nan 8.270 nan 0.000 0.444 198 G N 0.970 109.718 108.800 -0.087 0.000 2.613 198 G HA2 0.438 4.398 3.960 0.000 0.000 0.303 198 G HA3 0.438 4.398 3.960 0.000 0.000 0.303 198 G C -0.713 174.123 174.900 -0.107 0.000 1.312 198 G CA -0.553 44.420 45.100 -0.210 0.000 1.036 198 G HN 0.454 nan 8.290 nan 0.000 0.513 199 Y N -1.228 119.122 120.300 0.083 0.000 2.578 199 Y HA 0.346 4.896 4.550 0.000 0.000 0.339 199 Y C 1.045 177.061 175.900 0.194 0.000 1.231 199 Y CA -1.064 57.142 58.100 0.176 0.000 1.461 199 Y CB 0.424 39.028 38.460 0.239 0.000 1.323 199 Y HN 0.170 nan 8.280 nan 0.000 0.590 200 L N 2.042 123.576 121.223 0.519 0.000 2.591 200 L HA 0.163 4.503 4.340 0.000 0.000 0.228 200 L C 0.529 177.580 176.870 0.302 0.000 1.133 200 L CA 0.624 55.683 54.840 0.365 0.000 0.880 200 L CB -0.171 42.083 42.059 0.324 0.000 1.033 200 L HN 0.783 nan 8.230 nan 0.000 0.450 201 S N -1.062 114.830 115.700 0.319 0.000 2.582 201 S HA 0.285 4.756 4.470 0.000 0.000 0.287 201 S C -2.258 172.144 174.600 -0.330 0.000 1.146 201 S CA -0.857 57.296 58.200 -0.077 0.000 0.941 201 S CB 1.561 64.471 63.200 -0.484 0.000 1.115 201 S HN -0.187 nan 8.310 nan 0.000 0.458 202 P HA -0.058 nan 4.420 nan 0.000 0.225 202 P C 0.697 177.585 177.300 -0.686 0.000 1.148 202 P CA 0.880 63.502 63.100 -0.797 0.000 0.779 202 P CB -0.172 31.230 31.700 -0.495 0.000 0.780 203 Y N -1.809 118.232 120.300 -0.432 0.000 2.616 203 Y HA 0.019 4.569 4.550 0.000 0.000 0.296 203 Y C 1.852 177.590 175.900 -0.269 0.000 1.154 203 Y CA 0.565 58.463 58.100 -0.337 0.000 1.325 203 Y CB -0.996 37.270 38.460 -0.323 0.000 1.007 203 Y HN -0.144 nan 8.280 nan 0.000 0.542 204 F N -0.461 119.434 119.950 -0.090 0.000 2.710 204 F HA 0.092 4.619 4.527 0.000 0.000 0.298 204 F C 1.021 176.756 175.800 -0.109 0.000 1.137 204 F CA -0.705 57.257 58.000 -0.064 0.000 1.444 204 F CB -0.683 38.296 39.000 -0.036 0.000 1.111 204 F HN -0.169 nan 8.300 nan 0.000 0.580 205 I N 2.463 122.989 120.570 -0.072 0.000 2.752 205 I HA -0.149 4.021 4.170 0.000 0.000 0.289 205 I C 0.872 176.986 176.117 -0.005 0.000 1.197 205 I CA 0.432 61.682 61.300 -0.084 0.000 1.432 205 I CB 0.349 38.234 38.000 -0.192 0.000 1.359 205 I HN 0.178 nan 8.210 nan 0.000 0.571 206 N N 4.783 123.492 118.700 0.016 0.000 2.160 206 N HA 0.065 4.806 4.740 0.000 0.000 0.226 206 N C -0.404 175.114 175.510 0.013 0.000 1.256 206 N CA -0.236 52.827 53.050 0.023 0.000 0.890 206 N CB 0.596 39.104 38.487 0.034 0.000 1.116 206 N HN 0.290 nan 8.380 nan 0.000 0.517 207 K N 1.098 121.503 120.400 0.008 0.000 2.753 207 K HA 0.354 4.674 4.320 0.000 0.000 0.185 207 K C -2.166 174.434 176.600 0.001 0.000 1.071 207 K CA -1.658 54.633 56.287 0.007 0.000 0.999 207 K CB 2.286 34.794 32.500 0.013 0.000 1.244 207 K HN -0.086 nan 8.250 nan 0.000 0.594 208 P HA -0.267 nan 4.420 nan 0.000 0.215 208 P C 1.323 178.619 177.300 -0.005 0.000 1.157 208 P CA 1.439 64.531 63.100 -0.012 0.000 0.874 208 P CB 0.330 32.024 31.700 -0.010 0.000 0.790 209 E N -0.188 120.011 120.200 -0.001 0.000 2.147 209 E HA -0.226 4.124 4.350 0.000 0.000 0.199 209 E C 1.211 177.814 176.600 0.005 0.000 1.005 209 E CA 2.565 58.966 56.400 0.001 0.000 0.810 209 E CB -1.675 28.026 29.700 0.002 0.000 0.736 209 E HN 0.367 nan 8.360 nan 0.000 0.460 210 T N -4.323 110.236 114.554 0.009 0.000 3.040 210 T HA 0.447 4.797 4.350 0.000 0.000 0.266 210 T C 1.233 175.950 174.700 0.029 0.000 1.005 210 T CA 0.328 62.438 62.100 0.016 0.000 0.906 210 T CB 0.433 69.310 68.868 0.016 0.000 1.082 210 T HN 0.415 nan 8.240 nan 0.000 0.531 211 G N 1.334 110.148 108.800 0.023 0.000 2.314 211 G HA2 0.155 4.115 3.960 0.000 0.000 0.292 211 G HA3 0.155 4.115 3.960 0.000 0.000 0.292 211 G C 0.123 175.080 174.900 0.094 0.000 1.059 211 G CA 0.038 45.161 45.100 0.038 0.000 0.982 211 G HN 1.252 nan 8.290 nan 0.000 0.505 212 A N -1.321 121.539 122.820 0.067 0.000 2.485 212 A HA 0.938 5.258 4.320 0.000 0.000 0.292 212 A C -0.356 177.271 177.584 0.072 0.000 1.147 212 A CA -0.370 51.727 52.037 0.101 0.000 0.750 212 A CB 2.077 21.118 19.000 0.067 0.000 1.331 212 A HN 1.253 nan 8.150 nan 0.000 0.419 213 V N 0.931 120.903 119.914 0.096 0.000 2.417 213 V HA 0.485 4.605 4.120 0.000 0.000 0.291 213 V C -0.339 175.779 176.094 0.040 0.000 1.024 213 V CA -0.279 62.063 62.300 0.070 0.000 0.861 213 V CB 1.283 33.167 31.823 0.101 0.000 0.985 213 V HN 0.883 nan 8.190 nan 0.000 0.436 214 E N 4.827 125.041 120.200 0.025 0.000 2.255 214 E HA 0.540 4.890 4.350 0.000 0.000 0.256 214 E C -1.468 175.134 176.600 0.004 0.000 0.887 214 E CA -0.437 55.969 56.400 0.010 0.000 0.782 214 E CB 1.904 31.609 29.700 0.008 0.000 1.214 214 E HN 0.546 nan 8.360 nan 0.000 0.417 215 L N 2.837 124.058 121.223 -0.004 0.000 2.329 215 L HA 0.454 4.795 4.340 0.000 0.000 0.279 215 L C -0.025 176.834 176.870 -0.019 0.000 1.014 215 L CA -0.953 53.881 54.840 -0.011 0.000 0.814 215 L CB 1.425 43.475 42.059 -0.015 0.000 1.257 215 L HN 0.311 nan 8.230 nan 0.000 0.424 216 E N 1.449 121.634 120.200 -0.024 0.000 2.166 216 E HA 0.240 4.590 4.350 0.000 0.000 0.275 216 E C -0.058 176.507 176.600 -0.058 0.000 0.941 216 E CA -0.459 55.920 56.400 -0.035 0.000 0.784 216 E CB 1.765 31.448 29.700 -0.028 0.000 1.115 216 E HN 0.563 nan 8.360 nan 0.000 0.399 217 S N 1.889 117.546 115.700 -0.072 0.000 3.477 217 S HA -0.130 4.340 4.470 0.000 0.000 0.371 217 S C -2.152 172.346 174.600 -0.171 0.000 0.965 217 S CA 0.404 58.532 58.200 -0.120 0.000 1.239 217 S CB -1.264 61.860 63.200 -0.127 0.000 0.918 217 S HN 0.405 nan 8.310 nan 0.000 0.498 218 P HA 0.499 nan 4.420 nan 0.000 0.281 218 P C -0.012 177.225 177.300 -0.105 0.000 1.249 218 P CA -0.642 62.402 63.100 -0.094 0.000 0.810 218 P CB 0.564 32.249 31.700 -0.024 0.000 1.008 219 F N 0.955 120.901 119.950 -0.006 0.000 2.380 219 F HA 0.395 4.922 4.527 0.000 0.000 0.325 219 F C 0.942 176.739 175.800 -0.005 0.000 1.136 219 F CA -0.101 57.896 58.000 -0.004 0.000 1.171 219 F CB 0.526 39.523 39.000 -0.006 0.000 1.230 219 F HN 0.077 nan 8.300 nan 0.000 0.554 220 I N 3.850 124.565 120.570 0.242 0.000 2.468 220 I HA 0.221 4.391 4.170 0.000 0.000 0.285 220 I C -1.358 174.809 176.117 0.084 0.000 1.039 220 I CA -0.862 60.513 61.300 0.124 0.000 1.074 220 I CB 1.815 39.871 38.000 0.095 0.000 1.228 220 I HN 0.238 nan 8.210 nan 0.000 0.436 221 L N 8.112 129.365 121.223 0.050 0.000 2.276 221 L HA 0.522 4.862 4.340 0.000 0.000 0.286 221 L C -1.086 175.792 176.870 0.014 0.000 1.061 221 L CA 0.117 54.967 54.840 0.017 0.000 0.807 221 L CB 0.760 42.819 42.059 0.000 0.000 1.177 221 L HN 0.460 nan 8.230 nan 0.000 0.429 222 L N 6.354 127.580 121.223 0.004 0.000 2.316 222 L HA 0.753 5.094 4.340 0.000 0.000 0.280 222 L C -0.305 176.556 176.870 -0.014 0.000 1.006 222 L CA -0.571 54.266 54.840 -0.006 0.000 0.836 222 L CB 1.409 43.462 42.059 -0.010 0.000 1.221 222 L HN 0.808 nan 8.230 nan 0.000 0.418 223 A N 1.626 124.437 122.820 -0.015 0.000 2.319 223 A HA 0.371 4.691 4.320 0.000 0.000 0.310 223 A C -0.404 177.165 177.584 -0.024 0.000 1.152 223 A CA -0.530 51.497 52.037 -0.017 0.000 0.783 223 A CB 1.135 20.130 19.000 -0.009 0.000 1.184 223 A HN 0.703 nan 8.150 nan 0.000 0.474 224 D N 2.320 122.702 120.400 -0.030 0.000 3.032 224 D HA 0.247 4.888 4.640 0.000 0.000 0.241 224 D C 0.224 176.504 176.300 -0.033 0.000 1.196 224 D CA 0.393 54.370 54.000 -0.038 0.000 0.927 224 D CB -0.530 40.244 40.800 -0.044 0.000 1.129 224 D HN 0.626 nan 8.370 nan 0.000 0.458 225 K N -1.237 119.149 120.400 -0.023 0.000 2.735 225 K HA 0.287 4.607 4.320 0.000 0.000 0.295 225 K C -1.203 175.394 176.600 -0.004 0.000 1.052 225 K CA -1.131 55.146 56.287 -0.016 0.000 0.853 225 K CB 0.746 33.237 32.500 -0.014 0.000 1.535 225 K HN -0.211 nan 8.250 nan 0.000 0.383 226 K N 1.322 121.723 120.400 0.002 0.000 2.234 226 K HA 0.384 4.704 4.320 0.000 0.000 0.282 226 K C -0.521 176.089 176.600 0.017 0.000 1.039 226 K CA -0.407 55.888 56.287 0.014 0.000 0.928 226 K CB 0.745 33.255 32.500 0.017 0.000 1.039 226 K HN 0.362 nan 8.250 nan 0.000 0.470 227 I N 2.550 123.136 120.570 0.026 0.000 2.354 227 I HA 0.033 4.203 4.170 0.000 0.000 0.286 227 I C 0.762 176.900 176.117 0.034 0.000 1.007 227 I CA -0.087 61.229 61.300 0.027 0.000 1.167 227 I CB 1.447 39.465 38.000 0.029 0.000 1.320 227 I HN 0.715 nan 8.210 nan 0.000 0.458 228 S N 2.751 118.467 115.700 0.028 0.000 2.649 228 S HA 0.181 4.651 4.470 0.000 0.000 0.246 228 S C 0.383 174.998 174.600 0.025 0.000 1.057 228 S CA -0.384 57.834 58.200 0.030 0.000 1.051 228 S CB 0.183 63.398 63.200 0.026 0.000 1.018 228 S HN 0.585 nan 8.310 nan 0.000 0.569 229 N N 1.541 120.253 118.700 0.020 0.000 2.446 229 N HA 0.361 5.101 4.740 0.000 0.000 0.265 229 N C 0.524 176.044 175.510 0.016 0.000 0.975 229 N CA -0.508 52.552 53.050 0.016 0.000 0.928 229 N CB 1.156 39.649 38.487 0.011 0.000 1.160 229 N HN 0.015 nan 8.380 nan 0.000 0.495 230 I N 3.447 124.028 120.570 0.018 0.000 2.226 230 I HA -0.174 3.996 4.170 0.000 0.000 0.245 230 I C 1.790 177.914 176.117 0.011 0.000 1.100 230 I CA 0.986 62.296 61.300 0.018 0.000 1.374 230 I CB -0.235 37.776 38.000 0.019 0.000 1.057 230 I HN 0.516 nan 8.210 nan 0.000 0.413 231 R N 0.571 121.075 120.500 0.007 0.000 2.133 231 R HA -0.231 4.109 4.340 0.000 0.000 0.247 231 R C 2.061 178.361 176.300 0.001 0.000 1.151 231 R CA 1.425 57.527 56.100 0.003 0.000 0.971 231 R CB -0.647 29.654 30.300 0.002 0.000 0.866 231 R HN 0.460 nan 8.270 nan 0.000 0.447 232 E N -0.803 119.399 120.200 0.002 0.000 2.268 232 E HA -0.132 4.218 4.350 0.000 0.000 0.195 232 E C 1.105 177.703 176.600 -0.003 0.000 0.995 232 E CA 0.840 57.240 56.400 -0.001 0.000 0.836 232 E CB 0.170 29.871 29.700 0.001 0.000 0.763 232 E HN 0.179 nan 8.360 nan 0.000 0.491 233 M N -0.207 119.393 119.600 0.001 0.000 2.492 233 M HA 0.001 4.482 4.480 0.000 0.000 0.255 233 M C 1.641 177.938 176.300 -0.006 0.000 1.139 233 M CA 0.184 55.483 55.300 -0.001 0.000 1.096 233 M CB -0.117 32.488 32.600 0.009 0.000 1.360 233 M HN 0.203 nan 8.290 nan 0.000 0.480 234 L N 1.177 122.398 121.223 -0.004 0.000 2.021 234 L HA -0.154 4.186 4.340 0.000 0.000 0.215 234 L C -0.456 176.406 176.870 -0.013 0.000 1.074 234 L CA 2.481 57.318 54.840 -0.005 0.000 0.760 234 L CB -2.349 39.708 42.059 -0.003 0.000 0.889 234 L HN 0.115 nan 8.230 nan 0.000 0.433 235 P HA -0.113 nan 4.420 nan 0.000 0.214 235 P C 2.152 179.429 177.300 -0.038 0.000 1.163 235 P CA 1.065 64.150 63.100 -0.025 0.000 0.883 235 P CB 0.085 31.770 31.700 -0.025 0.000 0.788 236 V N -0.560 119.328 119.914 -0.043 0.000 2.343 236 V HA -0.212 3.909 4.120 0.000 0.000 0.247 236 V C 2.435 178.491 176.094 -0.064 0.000 1.051 236 V CA 1.562 63.822 62.300 -0.066 0.000 1.036 236 V CB -1.207 30.577 31.823 -0.065 0.000 0.654 236 V HN 0.068 nan 8.190 nan 0.000 0.451 237 L N -0.067 121.135 121.223 -0.035 0.000 2.046 237 L HA -0.221 4.119 4.340 0.000 0.000 0.208 237 L C 2.598 179.458 176.870 -0.017 0.000 1.077 237 L CA 2.150 56.979 54.840 -0.019 0.000 0.747 237 L CB -0.597 41.461 42.059 -0.002 0.000 0.896 237 L HN 0.467 nan 8.230 nan 0.000 0.432 238 E N 0.593 120.782 120.200 -0.019 0.000 2.077 238 E HA -0.234 4.116 4.350 0.000 0.000 0.193 238 E C 2.223 178.811 176.600 -0.021 0.000 0.989 238 E CA 1.177 57.569 56.400 -0.013 0.000 0.800 238 E CB 0.000 29.693 29.700 -0.013 0.000 0.746 238 E HN 0.426 nan 8.360 nan 0.000 0.452 239 A N 0.632 123.426 122.820 -0.044 0.000 1.902 239 A HA -0.141 4.179 4.320 0.000 0.000 0.217 239 A C 2.392 179.936 177.584 -0.066 0.000 1.181 239 A CA 1.590 53.588 52.037 -0.064 0.000 0.623 239 A CB -0.633 18.303 19.000 -0.106 0.000 0.818 239 A HN 0.239 nan 8.150 nan 0.000 0.443 240 V N -0.267 119.603 119.914 -0.073 0.000 2.358 240 V HA -0.190 3.930 4.120 0.000 0.000 0.246 240 V C 3.039 179.166 176.094 0.056 0.000 1.047 240 V CA 1.751 64.039 62.300 -0.019 0.000 1.035 240 V CB -1.312 30.507 31.823 -0.007 0.000 0.658 240 V HN 0.607 nan 8.190 nan 0.000 0.452 241 A N 0.560 123.398 122.820 0.031 0.000 1.883 241 A HA -0.247 4.073 4.320 0.000 0.000 0.217 241 A C 2.439 180.047 177.584 0.040 0.000 1.186 241 A CA 2.732 54.791 52.037 0.037 0.000 0.624 241 A CB -0.774 18.239 19.000 0.022 0.000 0.822 241 A HN 0.539 nan 8.150 nan 0.000 0.444 242 K N -0.691 119.726 120.400 0.029 0.000 2.362 242 K HA 0.345 4.665 4.320 0.000 0.000 0.200 242 K C 2.006 178.636 176.600 0.050 0.000 1.046 242 K CA 1.665 57.969 56.287 0.030 0.000 0.952 242 K CB -1.046 31.464 32.500 0.016 0.000 0.753 242 K HN 0.914 nan 8.250 nan 0.000 0.466 243 A N -0.658 122.210 122.820 0.081 0.000 2.132 243 A HA 0.455 4.775 4.320 0.000 0.000 0.213 243 A C 2.057 179.714 177.584 0.122 0.000 1.154 243 A CA 1.069 53.188 52.037 0.136 0.000 0.753 243 A CB -0.411 18.751 19.000 0.269 0.000 0.826 243 A HN 1.529 nan 8.150 nan 0.000 0.469 244 G N -0.402 108.456 108.800 0.097 0.000 2.221 244 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 244 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 244 G C -0.018 174.918 174.900 0.061 0.000 1.041 244 G CA 0.752 45.892 45.100 0.066 0.000 0.807 244 G HN 0.597 nan 8.290 nan 0.000 0.502 245 K N -0.137 120.327 120.400 0.107 0.000 2.375 245 K HA 0.525 4.845 4.320 0.000 0.000 0.249 245 K C -2.645 174.014 176.600 0.098 0.000 0.942 245 K CA -2.212 54.108 56.287 0.055 0.000 0.806 245 K CB 2.426 34.885 32.500 -0.069 0.000 1.227 245 K HN -0.043 nan 8.250 nan 0.000 0.430 246 P HA 0.099 nan 4.420 nan 0.000 0.271 246 P C -1.312 176.041 177.300 0.087 0.000 1.233 246 P CA -0.511 62.616 63.100 0.045 0.000 0.789 246 P CB 0.458 32.162 31.700 0.007 0.000 0.951 247 L N 2.029 123.289 121.223 0.062 0.000 2.410 247 L HA 0.586 4.926 4.340 0.000 0.000 0.270 247 L C -1.688 175.181 176.870 -0.001 0.000 0.983 247 L CA -0.847 54.037 54.840 0.075 0.000 0.822 247 L CB 1.701 43.803 42.059 0.071 0.000 1.285 247 L HN 0.123 nan 8.230 nan 0.000 0.409 248 L N 6.088 127.320 121.223 0.014 0.000 2.296 248 L HA 0.668 5.009 4.340 0.000 0.000 0.286 248 L C -1.192 175.676 176.870 -0.005 0.000 1.023 248 L CA -0.015 54.810 54.840 -0.024 0.000 0.812 248 L CB 1.233 43.296 42.059 0.008 0.000 1.223 248 L HN 0.584 nan 8.230 nan 0.000 0.421 249 I N 6.461 127.008 120.570 -0.039 0.000 2.354 249 I HA 0.392 4.562 4.170 0.000 0.000 0.292 249 I C -0.577 175.555 176.117 0.025 0.000 0.989 249 I CA -0.310 60.986 61.300 -0.007 0.000 1.188 249 I CB 1.448 39.436 38.000 -0.019 0.000 1.342 249 I HN 0.526 nan 8.210 nan 0.000 0.457 250 I N 6.420 127.013 120.570 0.039 0.000 2.437 250 I HA 0.613 4.783 4.170 0.000 0.000 0.279 250 I C -0.037 176.091 176.117 0.018 0.000 1.028 250 I CA -0.115 61.215 61.300 0.051 0.000 1.142 250 I CB 1.326 39.358 38.000 0.053 0.000 1.266 250 I HN 0.640 nan 8.210 nan 0.000 0.461 251 A N 4.350 127.185 122.820 0.025 0.000 2.530 251 A HA 0.447 4.767 4.320 0.000 0.000 0.288 251 A C 0.781 178.372 177.584 0.012 0.000 1.172 251 A CA -0.543 51.501 52.037 0.011 0.000 0.733 251 A CB 1.504 20.515 19.000 0.019 0.000 1.320 251 A HN 0.714 nan 8.150 nan 0.000 0.419 252 E N -0.584 119.616 120.200 0.000 0.000 2.171 252 E HA -0.174 4.176 4.350 0.000 0.000 0.197 252 E C -0.427 176.189 176.600 0.027 0.000 0.997 252 E CA 1.694 58.094 56.400 0.001 0.000 0.810 252 E CB 0.145 29.838 29.700 -0.012 0.000 0.738 252 E HN 0.572 nan 8.360 nan 0.000 0.467 253 D N -2.139 118.283 120.400 0.036 0.000 2.766 253 D HA 0.141 4.781 4.640 0.000 0.000 0.244 253 D C -1.934 174.402 176.300 0.060 0.000 1.198 253 D CA -0.447 53.586 54.000 0.055 0.000 0.739 253 D CB 1.861 42.692 40.800 0.051 0.000 1.379 253 D HN -0.148 nan 8.370 nan 0.000 0.437 254 V N 2.953 122.916 119.914 0.083 0.000 2.447 254 V HA 0.574 4.694 4.120 0.000 0.000 0.292 254 V C -0.016 176.137 176.094 0.098 0.000 1.021 254 V CA -0.555 61.800 62.300 0.092 0.000 0.850 254 V CB 1.439 33.336 31.823 0.122 0.000 1.005 254 V HN 0.582 nan 8.190 nan 0.000 0.426 255 E N 3.288 123.534 120.200 0.076 0.000 2.446 255 E HA 0.791 5.141 4.350 0.000 0.000 0.269 255 E C 0.559 177.192 176.600 0.054 0.000 0.977 255 E CA -0.322 56.118 56.400 0.067 0.000 0.854 255 E CB 1.711 31.444 29.700 0.056 0.000 1.545 255 E HN 0.945 nan 8.360 nan 0.000 0.448 256 G N 1.218 110.044 108.800 0.044 0.000 2.652 256 G HA2 -0.493 3.467 3.960 0.000 0.000 0.318 256 G HA3 -0.493 3.467 3.960 0.000 0.000 0.318 256 G C 0.887 175.805 174.900 0.030 0.000 1.295 256 G CA 0.969 46.089 45.100 0.033 0.000 0.999 256 G HN 0.839 nan 8.290 nan 0.000 0.548 257 E N 0.914 121.129 120.200 0.024 0.000 2.085 257 E HA -0.108 4.242 4.350 0.000 0.000 0.194 257 E C 2.901 179.518 176.600 0.028 0.000 0.994 257 E CA 2.182 58.594 56.400 0.020 0.000 0.801 257 E CB -0.511 29.199 29.700 0.016 0.000 0.743 257 E HN 0.905 nan 8.360 nan 0.000 0.453 258 A N 1.372 124.214 122.820 0.037 0.000 1.883 258 A HA -0.189 4.131 4.320 0.000 0.000 0.217 258 A C 2.202 179.830 177.584 0.074 0.000 1.186 258 A CA 1.552 53.619 52.037 0.049 0.000 0.624 258 A CB -0.780 18.250 19.000 0.049 0.000 0.822 258 A HN 0.386 nan 8.150 nan 0.000 0.444 259 L N -0.209 121.064 121.223 0.083 0.000 1.994 259 L HA -0.068 4.273 4.340 0.000 0.000 0.208 259 L C 2.717 179.632 176.870 0.075 0.000 1.071 259 L CA 2.392 57.302 54.840 0.117 0.000 0.745 259 L CB -0.954 41.169 42.059 0.108 0.000 0.892 259 L HN 0.352 nan 8.230 nan 0.000 0.431 260 A N -1.622 121.217 122.820 0.031 0.000 1.908 260 A HA -0.235 4.085 4.320 0.000 0.000 0.218 260 A C 2.269 179.848 177.584 -0.008 0.000 1.181 260 A CA 2.478 54.510 52.037 -0.009 0.000 0.627 260 A CB -1.285 17.707 19.000 -0.013 0.000 0.818 260 A HN 0.548 nan 8.150 nan 0.000 0.445 261 T N 0.302 114.867 114.554 0.017 0.000 2.821 261 T HA -0.031 4.319 4.350 0.000 0.000 0.267 261 T C 1.788 176.515 174.700 0.045 0.000 1.046 261 T CA 1.323 63.434 62.100 0.019 0.000 1.139 261 T CB -0.345 68.536 68.868 0.022 0.000 0.871 261 T HN 0.367 nan 8.240 nan 0.000 0.454 262 L N 0.658 121.935 121.223 0.089 0.000 2.046 262 L HA -0.093 4.247 4.340 0.000 0.000 0.208 262 L C 2.644 179.622 176.870 0.179 0.000 1.077 262 L CA 0.869 55.798 54.840 0.150 0.000 0.747 262 L CB -0.695 41.503 42.059 0.231 0.000 0.896 262 L HN 0.141 nan 8.230 nan 0.000 0.432 263 V N -0.703 119.281 119.914 0.117 0.000 2.261 263 V HA -0.269 3.851 4.120 0.000 0.000 0.246 263 V C 2.448 178.522 176.094 -0.032 0.000 1.047 263 V CA 1.667 63.967 62.300 0.001 0.000 1.015 263 V CB -0.300 31.417 31.823 -0.177 0.000 0.642 263 V HN 0.185 nan 8.190 nan 0.000 0.446 264 V N 0.742 120.624 119.914 -0.053 0.000 2.282 264 V HA -0.292 3.828 4.120 0.000 0.000 0.249 264 V C 2.126 178.207 176.094 -0.021 0.000 1.057 264 V CA 2.355 64.618 62.300 -0.061 0.000 1.032 264 V CB -0.816 30.978 31.823 -0.050 0.000 0.645 264 V HN 0.618 nan 8.190 nan 0.000 0.447 265 N N -0.643 118.065 118.700 0.012 0.000 2.494 265 N HA -0.066 4.674 4.740 0.000 0.000 0.182 265 N C 1.725 177.260 175.510 0.042 0.000 1.076 265 N CA 1.279 54.344 53.050 0.024 0.000 0.908 265 N CB 0.158 38.663 38.487 0.029 0.000 0.967 265 N HN 0.496 nan 8.380 nan 0.000 0.449 266 T N 1.207 115.802 114.554 0.067 0.000 2.852 266 T HA 0.104 4.454 4.350 0.000 0.000 0.256 266 T C 2.101 176.836 174.700 0.058 0.000 1.038 266 T CA 0.530 62.686 62.100 0.093 0.000 1.141 266 T CB 0.053 69.033 68.868 0.186 0.000 0.869 266 T HN 0.135 nan 8.240 nan 0.000 0.439 267 M N 0.718 120.335 119.600 0.028 0.000 2.267 267 M HA -0.061 4.419 4.480 0.000 0.000 0.263 267 M C 2.178 178.479 176.300 0.002 0.000 1.063 267 M CA 1.517 56.819 55.300 0.003 0.000 1.090 267 M CB -0.359 32.208 32.600 -0.055 0.000 1.392 267 M HN 0.033 nan 8.290 nan 0.000 0.422 268 R N -0.379 120.122 120.500 0.002 0.000 2.297 268 R HA 0.096 4.436 4.340 0.000 0.000 0.197 268 R C 1.329 177.636 176.300 0.011 0.000 0.943 268 R CA 0.588 56.690 56.100 0.002 0.000 1.038 268 R CB 0.165 30.464 30.300 -0.003 0.000 0.957 268 R HN 0.595 nan 8.270 nan 0.000 0.484 269 G N 0.573 109.385 108.800 0.021 0.000 2.176 269 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 269 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 269 G C 0.823 175.737 174.900 0.024 0.000 0.979 269 G CA 0.244 45.357 45.100 0.023 0.000 0.641 269 G HN 0.150 nan 8.290 nan 0.000 0.530 270 I N 0.056 120.640 120.570 0.023 0.000 2.142 270 I HA 0.051 4.221 4.170 0.000 0.000 0.240 270 I C 1.272 177.407 176.117 0.030 0.000 1.078 270 I CA 1.516 62.830 61.300 0.023 0.000 1.343 270 I CB -1.208 36.803 38.000 0.020 0.000 1.046 270 I HN 0.154 nan 8.210 nan 0.000 0.405 271 V N 1.353 121.290 119.914 0.037 0.000 2.610 271 V HA 0.248 4.368 4.120 0.000 0.000 0.298 271 V C -0.004 176.121 176.094 0.052 0.000 1.067 271 V CA -1.263 61.063 62.300 0.043 0.000 0.894 271 V CB 2.280 34.127 31.823 0.040 0.000 1.015 271 V HN 0.167 nan 8.190 nan 0.000 0.432 272 K N 3.581 124.010 120.400 0.048 0.000 2.292 272 K HA 0.619 4.939 4.320 0.000 0.000 0.290 272 K C -0.878 175.739 176.600 0.028 0.000 1.083 272 K CA 0.011 56.327 56.287 0.048 0.000 0.918 272 K CB 1.144 33.667 32.500 0.039 0.000 1.089 272 K HN 0.541 nan 8.250 nan 0.000 0.473 273 V N 2.604 122.529 119.914 0.018 0.000 3.102 273 V HA 0.888 5.009 4.120 0.000 0.000 0.312 273 V C -1.686 174.200 176.094 -0.348 0.000 1.135 273 V CA -0.495 61.747 62.300 -0.096 0.000 1.022 273 V CB 2.180 33.963 31.823 -0.066 0.000 1.056 273 V HN 0.886 nan 8.190 nan 0.000 0.436 274 A N 2.929 125.399 122.820 -0.583 0.000 2.520 274 A HA 1.018 5.338 4.320 0.000 0.000 0.298 274 A C -0.811 176.295 177.584 -0.796 0.000 1.051 274 A CA -0.106 51.280 52.037 -1.085 0.000 0.690 274 A CB 1.820 20.570 19.000 -0.415 0.000 1.281 274 A HN 2.140 nan 8.150 nan 0.000 0.402 275 A N 0.734 123.048 122.820 -0.844 0.000 2.393 275 A HA 0.866 5.186 4.320 0.000 0.000 0.306 275 A C -0.459 177.162 177.584 0.061 0.000 1.050 275 A CA -0.073 51.850 52.037 -0.190 0.000 0.724 275 A CB 1.370 20.370 19.000 0.000 0.000 1.248 275 A HN 2.359 nan 8.150 nan 0.000 0.424 276 V N -0.693 119.276 119.914 0.092 0.000 3.049 276 V HA 0.640 4.760 4.120 0.000 0.000 0.309 276 V C -0.609 175.575 176.094 0.150 0.000 1.148 276 V CA -1.204 61.187 62.300 0.151 0.000 0.990 276 V CB 1.680 33.609 31.823 0.175 0.000 1.039 276 V HN 0.850 nan 8.190 nan 0.000 0.430 277 K N 2.102 122.593 120.400 0.151 0.000 2.295 277 K HA 0.666 4.987 4.320 0.000 0.000 0.270 277 K C 0.386 177.052 176.600 0.109 0.000 1.011 277 K CA 0.247 56.602 56.287 0.114 0.000 0.953 277 K CB 1.444 34.005 32.500 0.102 0.000 0.956 277 K HN 1.125 nan 8.250 nan 0.000 0.477 278 A N 4.344 127.178 122.820 0.024 0.000 2.462 278 A HA 0.229 4.550 4.320 0.000 0.000 0.243 278 A C -2.002 175.527 177.584 -0.092 0.000 1.076 278 A CA -1.066 50.919 52.037 -0.088 0.000 0.773 278 A CB -0.294 18.650 19.000 -0.094 0.000 1.010 278 A HN 0.462 nan 8.150 nan 0.000 0.493 279 P HA 0.472 nan 4.420 nan 0.000 0.276 279 P C 0.526 177.787 177.300 -0.065 0.000 1.244 279 P CA 1.189 64.216 63.100 -0.122 0.000 0.801 279 P CB 0.897 32.434 31.700 -0.272 0.000 1.006 280 G N 0.622 109.434 108.800 0.020 0.000 2.760 280 G HA2 -0.114 3.846 3.960 0.000 0.000 0.246 280 G HA3 -0.114 3.846 3.960 0.000 0.000 0.246 280 G C -1.615 173.366 174.900 0.135 0.000 1.359 280 G CA -0.410 44.726 45.100 0.061 0.000 0.861 280 G HN 0.637 nan 8.290 nan 0.000 0.541 281 F N 0.728 120.667 119.950 -0.019 0.000 2.576 281 F HA 0.644 5.171 4.527 0.000 0.000 0.313 281 F C 1.193 176.984 175.800 -0.016 0.000 1.078 281 F CA 1.377 59.370 58.000 -0.013 0.000 0.921 281 F CB 1.448 40.445 39.000 -0.006 0.000 1.232 281 F HN 2.294 nan 8.300 nan 0.000 0.459 282 G N 4.274 112.433 108.800 -1.069 0.000 2.684 282 G HA2 -0.422 3.538 3.960 0.000 0.000 0.332 282 G HA3 -0.422 3.538 3.960 0.000 0.000 0.332 282 G C 0.684 175.413 174.900 -0.286 0.000 1.306 282 G CA 0.917 45.582 45.100 -0.725 0.000 1.002 282 G HN 0.702 nan 8.290 nan 0.000 0.545 283 D N 0.538 120.838 120.400 -0.167 0.000 2.182 283 D HA -0.060 4.580 4.640 0.000 0.000 0.201 283 D C 2.650 178.914 176.300 -0.060 0.000 0.986 283 D CA 1.206 55.154 54.000 -0.088 0.000 0.847 283 D CB -0.148 40.624 40.800 -0.046 0.000 0.942 283 D HN 0.344 nan 8.370 nan 0.000 0.467 284 R N 0.419 120.899 120.500 -0.033 0.000 2.092 284 R HA -0.038 4.302 4.340 0.000 0.000 0.231 284 R C 2.239 178.514 176.300 -0.042 0.000 1.119 284 R CA 0.496 56.588 56.100 -0.014 0.000 0.970 284 R CB -0.487 29.832 30.300 0.031 0.000 0.864 284 R HN 0.291 nan 8.270 nan 0.000 0.440 285 R N 1.607 122.069 120.500 -0.063 0.000 2.096 285 R HA -0.104 4.237 4.340 0.000 0.000 0.235 285 R C 1.775 178.018 176.300 -0.095 0.000 1.127 285 R CA 1.516 57.565 56.100 -0.086 0.000 0.968 285 R CB 0.011 30.251 30.300 -0.101 0.000 0.861 285 R HN 0.112 nan 8.270 nan 0.000 0.440 286 K N 0.130 120.476 120.400 -0.091 0.000 2.025 286 K HA -0.053 4.268 4.320 0.000 0.000 0.207 286 K C 2.197 178.758 176.600 -0.065 0.000 1.049 286 K CA 1.328 57.568 56.287 -0.078 0.000 0.933 286 K CB -0.154 32.303 32.500 -0.073 0.000 0.714 286 K HN 0.235 nan 8.250 nan 0.000 0.438 287 A N 1.477 124.263 122.820 -0.056 0.000 1.877 287 A HA -0.174 4.146 4.320 0.000 0.000 0.216 287 A C 2.162 179.714 177.584 -0.053 0.000 1.186 287 A CA 1.585 53.595 52.037 -0.044 0.000 0.620 287 A CB -0.497 18.484 19.000 -0.032 0.000 0.822 287 A HN 0.188 nan 8.150 nan 0.000 0.443 288 M N -1.424 118.134 119.600 -0.069 0.000 2.159 288 M HA -0.112 4.368 4.480 0.000 0.000 0.263 288 M C 2.095 178.323 176.300 -0.120 0.000 1.063 288 M CA 1.083 56.325 55.300 -0.096 0.000 1.110 288 M CB -0.322 32.202 32.600 -0.128 0.000 1.374 288 M HN 0.407 nan 8.290 nan 0.000 0.411 289 L N 0.402 121.554 121.223 -0.117 0.000 2.056 289 L HA -0.182 4.158 4.340 0.000 0.000 0.207 289 L C 2.533 179.361 176.870 -0.070 0.000 1.078 289 L CA 1.834 56.608 54.840 -0.111 0.000 0.749 289 L CB -0.771 41.231 42.059 -0.096 0.000 0.901 289 L HN 0.270 nan 8.230 nan 0.000 0.433 290 Q N -0.450 119.316 119.800 -0.055 0.000 2.124 290 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 290 Q C 1.852 177.834 176.000 -0.029 0.000 0.977 290 Q CA 1.557 57.339 55.803 -0.036 0.000 0.850 290 Q CB -0.370 28.349 28.738 -0.031 0.000 0.901 290 Q HN 0.548 nan 8.270 nan 0.000 0.429 291 D N 0.444 120.823 120.400 -0.034 0.000 2.117 291 D HA -0.094 4.546 4.640 0.000 0.000 0.197 291 D C 1.993 178.285 176.300 -0.014 0.000 0.987 291 D CA 0.740 54.727 54.000 -0.021 0.000 0.829 291 D CB -0.236 40.551 40.800 -0.022 0.000 0.961 291 D HN 0.254 nan 8.370 nan 0.000 0.460 292 I N 0.975 121.528 120.570 -0.029 0.000 2.361 292 I HA -0.227 3.943 4.170 0.000 0.000 0.251 292 I C 2.377 178.497 176.117 0.004 0.000 1.133 292 I CA 0.815 62.109 61.300 -0.009 0.000 1.413 292 I CB -0.156 37.822 38.000 -0.037 0.000 1.073 292 I HN -0.069 nan 8.210 nan 0.000 0.424 293 A N 0.429 123.244 122.820 -0.007 0.000 1.898 293 A HA -0.177 4.143 4.320 0.000 0.000 0.216 293 A C 2.385 179.974 177.584 0.008 0.000 1.181 293 A CA 2.296 54.334 52.037 0.002 0.000 0.620 293 A CB -0.981 18.015 19.000 -0.007 0.000 0.819 293 A HN 0.361 nan 8.150 nan 0.000 0.442 294 T N 0.155 114.711 114.554 0.003 0.000 2.737 294 T HA -0.129 4.221 4.350 0.000 0.000 0.265 294 T C 1.836 176.543 174.700 0.012 0.000 1.038 294 T CA 1.511 63.614 62.100 0.006 0.000 1.144 294 T CB -0.375 68.494 68.868 0.002 0.000 0.866 294 T HN 0.333 nan 8.240 nan 0.000 0.434 295 L N 1.904 123.136 121.223 0.015 0.000 2.131 295 L HA -0.035 4.305 4.340 0.000 0.000 0.210 295 L C 2.334 179.219 176.870 0.024 0.000 1.092 295 L CA 2.038 56.890 54.840 0.020 0.000 0.759 295 L CB -0.882 41.194 42.059 0.028 0.000 0.903 295 L HN 0.417 nan 8.230 nan 0.000 0.435 296 T N -4.444 110.127 114.554 0.028 0.000 3.069 296 T HA 0.354 4.704 4.350 0.000 0.000 0.252 296 T C 1.355 176.077 174.700 0.036 0.000 1.053 296 T CA 0.207 62.327 62.100 0.034 0.000 0.964 296 T CB -0.120 68.775 68.868 0.045 0.000 1.005 296 T HN 0.604 nan 8.240 nan 0.000 0.532 297 G N 0.592 109.409 108.800 0.029 0.000 2.179 297 G HA2 -0.054 3.906 3.960 0.000 0.000 0.257 297 G HA3 -0.054 3.906 3.960 0.000 0.000 0.257 297 G C 0.455 175.376 174.900 0.035 0.000 1.010 297 G CA -0.030 45.087 45.100 0.029 0.000 0.736 297 G HN 1.032 nan 8.290 nan 0.000 0.513 298 G N -1.697 107.124 108.800 0.034 0.000 2.583 298 G HA2 0.752 4.712 3.960 0.000 0.000 0.280 298 G HA3 0.752 4.712 3.960 0.000 0.000 0.280 298 G C -0.375 174.534 174.900 0.015 0.000 1.376 298 G CA 0.320 45.439 45.100 0.033 0.000 1.043 298 G HN 0.737 nan 8.290 nan 0.000 0.538 299 T N -0.357 114.201 114.554 0.007 0.000 2.921 299 T HA 0.400 4.750 4.350 0.000 0.000 0.297 299 T C -0.410 174.285 174.700 -0.010 0.000 1.013 299 T CA -0.315 61.783 62.100 -0.003 0.000 0.990 299 T CB 1.850 70.715 68.868 -0.006 0.000 1.023 299 T HN 0.345 nan 8.240 nan 0.000 0.447 300 V N 3.855 123.760 119.914 -0.015 0.000 2.508 300 V HA 0.201 4.321 4.120 0.000 0.000 0.281 300 V C 0.150 176.232 176.094 -0.021 0.000 1.041 300 V CA -0.459 61.829 62.300 -0.021 0.000 1.016 300 V CB 0.229 32.035 31.823 -0.028 0.000 0.984 300 V HN 0.694 nan 8.190 nan 0.000 0.478 301 I N 5.684 126.241 120.570 -0.021 0.000 2.329 301 I HA 0.186 4.356 4.170 0.000 0.000 0.295 301 I C 0.606 176.709 176.117 -0.023 0.000 1.109 301 I CA 0.786 62.073 61.300 -0.021 0.000 1.297 301 I CB 0.765 38.753 38.000 -0.020 0.000 1.433 301 I HN 0.732 nan 8.210 nan 0.000 0.509 302 S N 4.052 119.738 115.700 -0.023 0.000 2.552 302 S HA 0.439 4.909 4.470 0.000 0.000 0.314 302 S C 0.620 175.207 174.600 -0.022 0.000 1.099 302 S CA -0.832 57.353 58.200 -0.025 0.000 1.070 302 S CB 1.206 64.389 63.200 -0.028 0.000 0.998 302 S HN 0.594 nan 8.310 nan 0.000 0.474 303 E N 2.296 122.483 120.200 -0.022 0.000 2.204 303 E HA -0.130 4.220 4.350 0.000 0.000 0.195 303 E C 2.278 178.866 176.600 -0.019 0.000 0.990 303 E CA 1.211 57.599 56.400 -0.019 0.000 0.821 303 E CB -0.470 29.220 29.700 -0.018 0.000 0.750 303 E HN 0.955 nan 8.360 nan 0.000 0.477 304 E N 2.083 122.270 120.200 -0.023 0.000 2.114 304 E HA -0.203 4.148 4.350 0.000 0.000 0.199 304 E C 1.876 178.464 176.600 -0.019 0.000 1.008 304 E CA 1.769 58.155 56.400 -0.023 0.000 0.810 304 E CB -1.091 28.592 29.700 -0.028 0.000 0.739 304 E HN 0.596 nan 8.360 nan 0.000 0.456 305 I N -4.663 115.896 120.570 -0.019 0.000 3.884 305 I HA 0.643 4.814 4.170 0.000 0.000 0.330 305 I C 1.487 177.596 176.117 -0.014 0.000 1.451 305 I CA 0.364 61.654 61.300 -0.016 0.000 1.165 305 I CB 0.096 38.087 38.000 -0.016 0.000 1.097 305 I HN 0.308 nan 8.210 nan 0.000 0.404 306 G N 1.697 110.488 108.800 -0.014 0.000 2.143 306 G HA2 -0.263 3.698 3.960 0.000 0.000 0.248 306 G HA3 -0.263 3.698 3.960 0.000 0.000 0.248 306 G C 0.072 174.964 174.900 -0.013 0.000 0.991 306 G CA 0.132 45.224 45.100 -0.013 0.000 0.689 306 G HN 0.468 nan 8.290 nan 0.000 0.522 307 M N 0.215 119.806 119.600 -0.015 0.000 2.250 307 M HA 0.435 4.915 4.480 0.000 0.000 0.344 307 M C 0.383 176.674 176.300 -0.015 0.000 1.150 307 M CA 0.279 55.570 55.300 -0.015 0.000 1.147 307 M CB 0.873 33.463 32.600 -0.017 0.000 1.498 307 M HN 0.172 nan 8.290 nan 0.000 0.461 308 E N 1.665 121.856 120.200 -0.015 0.000 2.176 308 E HA 0.134 4.484 4.350 0.000 0.000 0.267 308 E C 0.079 176.669 176.600 -0.016 0.000 0.893 308 E CA -0.506 55.886 56.400 -0.014 0.000 0.761 308 E CB 2.142 31.834 29.700 -0.013 0.000 1.133 308 E HN 0.526 nan 8.360 nan 0.000 0.409 309 L N 3.921 125.135 121.223 -0.015 0.000 2.079 309 L HA -0.177 4.163 4.340 0.000 0.000 0.210 309 L C 2.045 178.904 176.870 -0.018 0.000 1.081 309 L CA 2.058 56.888 54.840 -0.016 0.000 0.752 309 L CB -0.329 41.723 42.059 -0.012 0.000 0.896 309 L HN 0.700 nan 8.230 nan 0.000 0.433 310 E N -0.453 119.738 120.200 -0.015 0.000 2.204 310 E HA -0.245 4.105 4.350 0.000 0.000 0.195 310 E C 1.508 178.096 176.600 -0.019 0.000 0.990 310 E CA 1.199 57.590 56.400 -0.015 0.000 0.821 310 E CB 0.013 29.706 29.700 -0.012 0.000 0.750 310 E HN 0.535 nan 8.360 nan 0.000 0.477 311 K N 0.088 120.476 120.400 -0.020 0.000 2.387 311 K HA 0.247 4.568 4.320 0.000 0.000 0.198 311 K C 0.034 176.617 176.600 -0.029 0.000 1.022 311 K CA -0.006 56.267 56.287 -0.023 0.000 1.128 311 K CB 0.932 33.421 32.500 -0.019 0.000 0.853 311 K HN 0.059 nan 8.250 nan 0.000 0.523 312 A N 1.777 124.577 122.820 -0.033 0.000 2.483 312 A HA 0.198 4.518 4.320 0.000 0.000 0.238 312 A C 0.567 178.116 177.584 -0.059 0.000 1.070 312 A CA 0.142 52.153 52.037 -0.043 0.000 0.770 312 A CB 0.098 19.072 19.000 -0.044 0.000 1.008 312 A HN 0.295 nan 8.150 nan 0.000 0.497 313 T N -0.732 113.780 114.554 -0.070 0.000 2.831 313 T HA 0.535 4.885 4.350 0.000 0.000 0.287 313 T C 0.970 175.586 174.700 -0.140 0.000 1.070 313 T CA -0.658 61.386 62.100 -0.092 0.000 1.010 313 T CB 0.524 69.352 68.868 -0.067 0.000 1.264 313 T HN 0.325 nan 8.240 nan 0.000 0.532 314 L N 0.390 121.500 121.223 -0.188 0.000 2.127 314 L HA 0.005 4.345 4.340 0.000 0.000 0.211 314 L C 3.453 180.221 176.870 -0.171 0.000 1.089 314 L CA 2.086 56.740 54.840 -0.311 0.000 0.757 314 L CB -1.131 40.740 42.059 -0.313 0.000 0.899 314 L HN 1.039 nan 8.230 nan 0.000 0.434 315 E N -0.049 120.102 120.200 -0.081 0.000 2.204 315 E HA -0.233 4.117 4.350 0.000 0.000 0.195 315 E C 1.658 178.248 176.600 -0.017 0.000 0.990 315 E CA 1.560 57.946 56.400 -0.025 0.000 0.821 315 E CB -0.487 29.203 29.700 -0.017 0.000 0.750 315 E HN 0.533 nan 8.360 nan 0.000 0.477 316 D N -0.480 119.896 120.400 -0.041 0.000 2.347 316 D HA 0.084 4.724 4.640 0.000 0.000 0.213 316 D C 0.577 176.869 176.300 -0.014 0.000 0.985 316 D CA 0.069 54.053 54.000 -0.026 0.000 0.879 316 D CB 0.084 40.862 40.800 -0.036 0.000 0.919 316 D HN 0.387 nan 8.370 nan 0.000 0.526 317 L N 0.890 122.098 121.223 -0.025 0.000 2.371 317 L HA 0.350 4.690 4.340 0.000 0.000 0.272 317 L C 1.376 178.323 176.870 0.129 0.000 1.124 317 L CA -0.627 54.231 54.840 0.030 0.000 0.816 317 L CB 1.133 43.157 42.059 -0.058 0.000 1.129 317 L HN -0.134 nan 8.230 nan 0.000 0.448 318 G N 1.966 110.842 108.800 0.127 0.000 2.563 318 G HA2 0.519 4.479 3.960 0.000 0.000 0.283 318 G HA3 0.519 4.479 3.960 0.000 0.000 0.283 318 G C -0.784 174.212 174.900 0.160 0.000 1.309 318 G CA -0.324 44.846 45.100 0.116 0.000 1.022 318 G HN 0.647 nan 8.290 nan 0.000 0.501 319 Q N -1.869 117.980 119.800 0.082 0.000 2.435 319 Q HA 0.600 4.940 4.340 0.000 0.000 0.282 319 Q C -0.986 175.012 176.000 -0.004 0.000 1.020 319 Q CA -0.806 55.007 55.803 0.016 0.000 0.820 319 Q CB 2.563 31.282 28.738 -0.031 0.000 1.436 319 Q HN 0.919 nan 8.270 nan 0.000 0.395 320 A N -0.056 122.744 122.820 -0.035 0.000 2.599 320 A HA 0.705 5.025 4.320 0.000 0.000 0.290 320 A C -0.170 177.388 177.584 -0.043 0.000 1.101 320 A CA 0.111 52.135 52.037 -0.023 0.000 0.674 320 A CB 0.732 19.733 19.000 0.000 0.000 1.277 320 A HN 0.659 nan 8.150 nan 0.000 0.419 321 K N 0.134 120.515 120.400 -0.031 0.000 2.007 321 K HA 0.240 4.560 4.320 0.000 0.000 0.206 321 K C 1.018 177.598 176.600 -0.033 0.000 1.047 321 K CA 1.774 58.039 56.287 -0.035 0.000 0.937 321 K CB -0.089 32.397 32.500 -0.024 0.000 0.718 321 K HN 0.767 nan 8.250 nan 0.000 0.438 322 R N -1.925 118.561 120.500 -0.023 0.000 2.774 322 R HA 0.650 4.990 4.340 0.000 0.000 0.272 322 R C -1.821 174.470 176.300 -0.015 0.000 1.000 322 R CA -0.865 55.223 56.100 -0.020 0.000 0.906 322 R CB 2.703 32.993 30.300 -0.017 0.000 1.227 322 R HN 0.095 nan 8.270 nan 0.000 0.468 323 V N 1.963 121.867 119.914 -0.016 0.000 2.623 323 V HA 0.391 4.511 4.120 0.000 0.000 0.304 323 V C -0.914 175.168 176.094 -0.019 0.000 1.054 323 V CA -0.762 61.528 62.300 -0.017 0.000 0.882 323 V CB 2.218 34.034 31.823 -0.011 0.000 1.002 323 V HN 0.423 nan 8.190 nan 0.000 0.424 324 V N 6.501 126.396 119.914 -0.031 0.000 2.444 324 V HA 0.585 4.705 4.120 0.000 0.000 0.294 324 V C -0.381 175.691 176.094 -0.037 0.000 1.022 324 V CA -0.339 61.947 62.300 -0.023 0.000 0.850 324 V CB 1.726 33.535 31.823 -0.024 0.000 0.992 324 V HN 0.699 nan 8.190 nan 0.000 0.426 325 I N 5.152 125.727 120.570 0.007 0.000 2.569 325 I HA 0.594 4.765 4.170 0.000 0.000 0.296 325 I C -0.249 175.931 176.117 0.104 0.000 1.028 325 I CA -0.465 60.851 61.300 0.028 0.000 1.082 325 I CB 2.284 40.334 38.000 0.085 0.000 1.264 325 I HN 0.851 nan 8.210 nan 0.000 0.429 326 N N 3.341 122.064 118.700 0.038 0.000 3.167 326 N HA 0.331 5.071 4.740 0.000 0.000 0.323 326 N C 0.243 175.588 175.510 -0.274 0.000 1.478 326 N CA -1.035 52.043 53.050 0.047 0.000 0.753 326 N CB 0.789 39.273 38.487 -0.004 0.000 1.721 326 N HN 0.459 nan 8.380 nan 0.000 0.618 327 K N -1.216 118.970 120.400 -0.357 0.000 2.209 327 K HA -0.095 4.225 4.320 0.000 0.000 0.204 327 K C -0.128 176.218 176.600 -0.424 0.000 1.048 327 K CA 1.683 57.557 56.287 -0.688 0.000 0.940 327 K CB -0.110 32.217 32.500 -0.287 0.000 0.729 327 K HN 0.537 nan 8.250 nan 0.000 0.451 328 D N -0.465 119.791 120.400 -0.240 0.000 2.455 328 D HA 0.000 4.640 4.640 0.000 0.000 0.228 328 D C 0.481 176.699 176.300 -0.136 0.000 1.070 328 D CA 0.677 54.583 54.000 -0.158 0.000 0.881 328 D CB 0.981 41.721 40.800 -0.100 0.000 1.087 328 D HN 0.343 nan 8.370 nan 0.000 0.498 329 T N -1.768 112.692 114.554 -0.156 0.000 2.865 329 T HA 0.581 4.931 4.350 0.000 0.000 0.294 329 T C -0.554 173.988 174.700 -0.264 0.000 1.119 329 T CA -0.520 61.464 62.100 -0.194 0.000 1.007 329 T CB 2.576 71.350 68.868 -0.157 0.000 1.225 329 T HN -0.289 nan 8.240 nan 0.000 0.515 330 T N 1.505 115.770 114.554 -0.481 0.000 2.876 330 T HA 0.701 5.051 4.350 0.000 0.000 0.289 330 T C -0.956 173.436 174.700 -0.512 0.000 1.014 330 T CA -0.571 61.203 62.100 -0.543 0.000 0.986 330 T CB 1.787 70.136 68.868 -0.864 0.000 1.021 330 T HN 0.830 nan 8.240 nan 0.000 0.458 331 T N 2.968 117.361 114.554 -0.268 0.000 2.881 331 T HA 0.554 4.904 4.350 0.000 0.000 0.291 331 T C -0.454 174.200 174.700 -0.076 0.000 0.990 331 T CA -0.477 61.531 62.100 -0.154 0.000 0.976 331 T CB 0.583 69.394 68.868 -0.094 0.000 0.970 331 T HN 0.423 nan 8.240 nan 0.000 0.438 332 I N 4.127 124.686 120.570 -0.020 0.000 2.339 332 I HA 0.495 4.665 4.170 0.000 0.000 0.290 332 I C -0.400 175.726 176.117 0.016 0.000 0.994 332 I CA -0.757 60.556 61.300 0.020 0.000 1.191 332 I CB 1.262 39.309 38.000 0.080 0.000 1.343 332 I HN 0.451 nan 8.210 nan 0.000 0.458 333 I N 5.310 125.882 120.570 0.005 0.000 2.378 333 I HA 0.272 4.442 4.170 0.000 0.000 0.291 333 I C -0.665 175.453 176.117 0.001 0.000 0.992 333 I CA -0.638 60.663 61.300 0.002 0.000 1.154 333 I CB 1.349 39.345 38.000 -0.006 0.000 1.315 333 I HN 0.579 nan 8.210 nan 0.000 0.448 334 D N 4.745 125.148 120.400 0.004 0.000 3.278 334 D HA -0.121 4.519 4.640 0.000 0.000 0.233 334 D C 0.257 176.558 176.300 0.001 0.000 1.149 334 D CA 0.786 54.787 54.000 0.001 0.000 0.957 334 D CB -0.388 40.409 40.800 -0.005 0.000 0.913 334 D HN 0.855 nan 8.370 nan 0.000 0.409 335 G N -0.214 108.591 108.800 0.009 0.000 2.539 335 G HA2 0.500 4.460 3.960 0.000 0.000 0.258 335 G HA3 0.500 4.460 3.960 0.000 0.000 0.258 335 G C 1.021 175.925 174.900 0.006 0.000 1.202 335 G CA -0.225 44.881 45.100 0.011 0.000 0.851 335 G HN 0.409 nan 8.290 nan 0.000 0.556 336 V N 0.000 119.918 119.914 0.006 0.000 2.409 336 V HA 0.000 4.120 4.120 0.000 0.000 0.244 336 V CA 0.000 62.303 62.300 0.005 0.000 1.235 336 V CB 0.000 31.827 31.823 0.006 0.000 1.184 336 V HN 0.000 nan 8.190 nan 0.000 0.556