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 1bft_1_A DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE D 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 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.696 174.700 -0.007 0.000 1.109 191 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 191 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 192 A N 7.375 130.191 122.820 -0.006 0.000 5.236 192 A HA -0.443 nan 4.320 nan 0.000 0.326 192 A C 0.689 178.268 177.584 -0.009 0.000 1.825 192 A CA 2.238 54.271 52.037 -0.007 0.000 0.710 192 A CB -1.202 17.794 19.000 -0.008 0.000 1.383 192 A HN 0.569 8.716 8.150 -0.004 0.000 0.386 193 E N 0.459 120.652 120.200 -0.011 0.000 2.086 193 E HA -0.284 nan 4.350 nan 0.000 0.200 193 E C 0.621 177.212 176.600 -0.015 0.000 1.012 193 E CA 1.501 57.893 56.400 -0.013 0.000 0.812 193 E CB 0.503 30.193 29.700 -0.016 0.000 0.743 193 E HN 0.401 8.753 8.360 -0.012 0.000 0.453 194 L N -0.572 120.641 121.223 -0.017 0.000 2.275 194 L HA 0.136 nan 4.340 nan 0.000 0.288 194 L C -1.562 175.299 176.870 -0.015 0.000 1.046 194 L CA -0.787 54.041 54.840 -0.019 0.000 0.805 194 L CB 0.460 42.504 42.059 -0.026 0.000 1.193 194 L HN -0.742 7.465 8.230 -0.017 0.013 0.426 195 K N 3.243 123.634 120.400 -0.014 0.000 2.565 195 K HA 0.199 nan 4.320 nan 0.000 0.251 195 K C -2.054 174.540 176.600 -0.009 0.000 0.956 195 K CA -0.620 55.661 56.287 -0.009 0.000 0.809 195 K CB 3.346 35.844 32.500 -0.004 0.000 1.267 195 K HN 0.284 8.525 8.250 -0.016 0.000 0.438 196 I N 4.721 125.287 120.570 -0.007 0.000 2.312 196 I HA 0.098 nan 4.170 nan 0.000 0.291 196 I C 0.037 176.161 176.117 0.012 0.000 1.031 196 I CA 0.034 61.334 61.300 0.000 0.000 1.293 196 I CB -0.330 37.668 38.000 -0.003 0.000 1.403 196 I HN 0.427 8.632 8.210 -0.007 0.000 0.484 197 C N 7.988 127.299 119.300 0.019 0.000 2.507 197 C HA 0.014 nan 4.460 nan 0.000 0.280 197 C C -0.146 174.862 174.990 0.031 0.000 1.345 197 C CA -0.031 59.001 59.018 0.023 0.000 1.736 197 C CB 0.665 28.420 27.740 0.024 0.000 2.060 197 C HN 0.784 8.922 8.230 0.019 0.104 0.498 198 R N -2.044 118.482 120.500 0.044 0.000 2.664 198 R HA 0.266 nan 4.340 nan 0.000 0.266 198 R C -2.921 173.424 176.300 0.076 0.000 1.046 198 R CA 0.016 56.147 56.100 0.051 0.000 0.885 198 R CB 3.130 33.458 30.300 0.046 0.000 1.254 198 R HN -0.604 7.695 8.270 0.048 0.000 0.465 199 V N -2.215 117.746 119.914 0.079 0.000 3.040 199 V HA 0.677 nan 4.120 nan 0.000 0.312 199 V C -0.830 175.317 176.094 0.088 0.000 1.115 199 V CA -2.886 59.481 62.300 0.111 0.000 0.998 199 V CB 3.377 35.279 31.823 0.132 0.000 1.042 199 V HN 0.296 8.523 8.190 0.061 0.000 0.433 200 N N 1.930 120.695 118.700 0.108 0.000 2.300 200 N HA -0.181 nan 4.740 nan 0.000 0.179 200 N C -0.452 175.081 175.510 0.038 0.000 1.016 200 N CA 1.241 54.319 53.050 0.048 0.000 0.876 200 N CB 0.750 39.252 38.487 0.026 0.000 0.979 200 N HN 0.446 8.920 8.380 0.157 0.000 0.432 201 R N -3.867 116.680 120.500 0.078 0.000 2.680 201 R HA 0.216 nan 4.340 nan 0.000 0.269 201 R C -2.261 174.095 176.300 0.093 0.000 1.026 201 R CA -0.746 55.386 56.100 0.053 0.000 0.889 201 R CB 1.935 32.260 30.300 0.042 0.000 1.241 201 R HN -0.522 7.802 8.270 0.121 0.018 0.463 202 N N -0.843 117.830 118.700 -0.046 0.000 2.238 202 N HA 0.169 nan 4.740 nan 0.000 0.235 202 N C -2.104 173.029 175.510 -0.629 0.000 1.209 202 N CA -0.123 52.852 53.050 -0.125 0.000 0.879 202 N CB 1.015 39.462 38.487 -0.067 0.000 1.136 202 N HN 0.332 8.659 8.380 -0.089 0.000 0.517 203 S N -3.175 112.075 115.700 -0.750 0.000 2.579 203 S HA 0.782 nan 4.470 nan 0.000 0.272 203 S C -1.943 172.279 174.600 -0.631 0.000 1.141 203 S CA -1.477 56.181 58.200 -0.904 0.000 0.843 203 S CB 2.997 65.956 63.200 -0.402 0.000 1.122 203 S HN -0.602 7.407 8.310 -0.406 0.057 0.468 204 G N -1.537 107.013 108.800 -0.417 0.000 2.411 204 G HA2 0.160 nan 3.960 nan 0.000 0.295 204 G HA3 0.160 nan 3.960 nan 0.000 0.295 204 G C -2.430 172.588 174.900 0.196 0.000 1.542 204 G CA 0.431 45.559 45.100 0.046 0.000 0.814 204 G HN 0.407 8.400 8.290 -0.494 0.000 0.557 205 S N 0.027 115.847 115.700 0.200 0.000 2.573 205 S HA -0.115 nan 4.470 nan 0.000 0.297 205 S C 2.138 176.954 174.600 0.360 0.000 1.280 205 S CA 0.481 58.806 58.200 0.207 0.000 1.061 205 S CB 0.805 64.086 63.200 0.136 0.000 0.812 205 S HN -0.128 8.425 8.310 0.154 -0.151 0.500 206 C N 4.952 124.398 119.300 0.243 0.000 2.466 206 C HA 0.013 nan 4.460 nan 0.000 0.283 206 C C 1.668 176.643 174.990 -0.025 0.000 1.472 206 C CA 0.097 59.147 59.018 0.053 0.000 1.765 206 C CB -1.871 25.871 27.740 0.002 0.000 1.724 206 C HN 0.739 9.065 8.230 0.159 0.000 0.560 207 L N -0.940 120.322 121.223 0.065 0.000 2.554 207 L HA -0.096 nan 4.340 nan 0.000 0.226 207 L C 0.870 177.781 176.870 0.068 0.000 1.137 207 L CA 0.401 55.265 54.840 0.040 0.000 0.863 207 L CB -0.486 41.599 42.059 0.044 0.000 0.985 207 L HN -0.101 8.117 8.230 0.108 0.076 0.451 208 G N -1.784 107.104 108.800 0.146 0.000 2.645 208 G HA2 -0.371 nan 3.960 nan 0.000 0.239 208 G HA3 -0.371 nan 3.960 nan 0.000 0.239 208 G C -0.010 174.963 174.900 0.121 0.000 1.331 208 G CA -0.549 44.647 45.100 0.161 0.000 0.890 208 G HN -0.444 7.803 8.290 0.218 0.173 0.572 209 G N -0.275 108.579 108.800 0.091 0.000 2.179 209 G HA2 -0.520 nan 3.960 nan 0.000 0.257 209 G HA3 -0.520 nan 3.960 nan 0.000 0.257 209 G C -0.760 174.179 174.900 0.066 0.000 1.010 209 G CA 0.178 45.321 45.100 0.071 0.000 0.736 209 G HN 0.242 8.491 8.290 0.085 0.092 0.513 210 D N 0.413 120.857 120.400 0.074 0.000 2.177 210 D HA 0.145 nan 4.640 nan 0.000 0.247 210 D C -1.223 175.071 176.300 -0.011 0.000 1.063 210 D CA -0.320 53.720 54.000 0.067 0.000 0.867 210 D CB 1.947 42.832 40.800 0.141 0.000 1.168 210 D HN -0.705 7.689 8.370 0.089 0.029 0.445 211 E N 3.478 123.681 120.200 0.004 0.000 2.257 211 E HA 0.332 nan 4.350 nan 0.000 0.278 211 E C -0.908 175.676 176.600 -0.027 0.000 1.049 211 E CA 0.047 56.430 56.400 -0.028 0.000 0.876 211 E CB 0.592 30.336 29.700 0.073 0.000 1.035 211 E HN 0.390 8.773 8.360 0.039 0.000 0.419 212 I N 5.115 125.520 120.570 -0.275 0.000 2.474 212 I HA 0.354 nan 4.170 nan 0.000 0.294 212 I C -1.430 174.589 176.117 -0.163 0.000 1.005 212 I CA -2.401 58.739 61.300 -0.267 0.000 1.113 212 I CB 2.149 39.672 38.000 -0.796 0.000 1.289 212 I HN 0.839 8.758 8.210 -0.485 0.000 0.436 213 F N 5.690 125.579 119.950 -0.102 0.000 2.366 213 F HA 0.467 nan 4.527 nan 0.000 0.366 213 F C -1.714 174.104 175.800 0.029 0.000 1.096 213 F CA -1.419 56.563 58.000 -0.030 0.000 1.060 213 F CB 1.067 40.050 39.000 -0.028 0.000 1.282 213 F HN 0.709 9.605 8.300 0.283 -0.427 0.450 214 L N 4.352 125.660 121.223 0.142 0.000 2.298 214 L HA 0.713 nan 4.340 nan 0.000 0.284 214 L C -2.109 174.809 176.870 0.080 0.000 1.013 214 L CA -1.429 53.497 54.840 0.143 0.000 0.824 214 L CB 2.526 44.704 42.059 0.198 0.000 1.221 214 L HN 0.949 9.211 8.230 0.053 0.000 0.418 215 L N 5.630 126.903 121.223 0.083 0.000 2.312 215 L HA 0.624 nan 4.340 nan 0.000 0.281 215 L C -1.175 175.717 176.870 0.036 0.000 1.070 215 L CA -0.882 53.997 54.840 0.065 0.000 0.805 215 L CB 0.592 42.696 42.059 0.075 0.000 1.174 215 L HN 0.908 9.195 8.230 0.095 0.000 0.434 216 C N 0.544 119.857 119.300 0.022 0.000 3.340 216 C HA 0.590 nan 4.460 nan 0.000 0.333 216 C C -0.918 174.075 174.990 0.004 0.000 1.464 216 C CA -2.562 56.460 59.018 0.006 0.000 1.337 216 C CB 2.941 30.672 27.740 -0.015 0.000 1.740 216 C HN 0.250 8.389 8.230 0.027 0.108 0.450 217 D N 1.699 122.097 120.400 -0.002 0.000 2.384 217 D HA 0.067 nan 4.640 nan 0.000 0.244 217 D C 0.307 176.602 176.300 -0.008 0.000 1.251 217 D CA 0.288 54.286 54.000 -0.003 0.000 0.961 217 D CB 0.900 41.697 40.800 -0.005 0.000 1.116 217 D HN 0.147 8.513 8.370 -0.005 0.000 0.484 218 K N 0.361 120.756 120.400 -0.009 0.000 2.484 218 K HA -0.148 nan 4.320 nan 0.000 0.280 218 K C -0.536 176.056 176.600 -0.013 0.000 1.013 218 K CA 1.075 57.354 56.287 -0.012 0.000 1.029 218 K CB 0.208 32.700 32.500 -0.013 0.000 0.902 218 K HN 0.066 8.312 8.250 -0.008 0.000 0.481 219 V N -1.461 118.445 119.914 -0.013 0.000 3.126 219 V HA 0.481 nan 4.120 nan 0.000 0.314 219 V C -1.224 174.869 176.094 -0.002 0.000 1.138 219 V CA -3.399 58.897 62.300 -0.008 0.000 1.034 219 V CB 2.573 34.392 31.823 -0.008 0.000 1.075 219 V HN 0.282 8.353 8.190 -0.014 0.111 0.442 220 Q N 1.072 120.875 119.800 0.004 0.000 2.340 220 Q HA 0.275 nan 4.340 nan 0.000 0.259 220 Q C 0.833 176.849 176.000 0.027 0.000 0.964 220 Q CA -1.499 54.308 55.803 0.007 0.000 0.900 220 Q CB 1.134 29.872 28.738 0.000 0.000 1.228 220 Q HN 0.380 8.652 8.270 0.003 0.000 0.449 221 K N 6.718 127.140 120.400 0.037 0.000 2.103 221 K HA -0.373 nan 4.320 nan 0.000 0.207 221 K C 0.684 177.321 176.600 0.062 0.000 1.048 221 K CA 3.232 59.564 56.287 0.075 0.000 0.930 221 K CB -0.417 32.127 32.500 0.074 0.000 0.716 221 K HN 0.651 8.916 8.250 0.024 0.000 0.444 222 E N -2.963 117.251 120.200 0.025 0.000 2.482 222 E HA -0.068 nan 4.350 nan 0.000 0.196 222 E C 0.296 176.892 176.600 -0.008 0.000 1.047 222 E CA 1.185 57.585 56.400 0.001 0.000 0.869 222 E CB -0.734 28.962 29.700 -0.007 0.000 0.836 222 E HN 0.050 8.394 8.360 0.021 0.028 0.520 223 D N -0.986 119.417 120.400 0.004 0.000 2.963 223 D HA 0.181 nan 4.640 nan 0.000 0.361 223 D C -1.827 174.475 176.300 0.004 0.000 1.317 223 D CA -0.480 53.516 54.000 -0.008 0.000 0.832 223 D CB 0.515 41.306 40.800 -0.014 0.000 1.135 223 D HN -0.297 7.881 8.370 0.018 0.203 0.476 224 I N -1.215 119.375 120.570 0.033 0.000 2.775 224 I HA 0.430 nan 4.170 nan 0.000 0.295 224 I C -2.600 173.600 176.117 0.138 0.000 1.287 224 I CA -1.131 60.211 61.300 0.070 0.000 1.029 224 I CB 4.117 42.167 38.000 0.085 0.000 1.282 224 I HN -0.791 7.437 8.210 0.030 0.000 0.426 225 E N 4.891 125.153 120.200 0.104 0.000 2.430 225 E HA 0.400 nan 4.350 nan 0.000 0.279 225 E C -2.187 174.444 176.600 0.050 0.000 1.003 225 E CA -2.226 54.255 56.400 0.134 0.000 0.801 225 E CB 3.996 33.706 29.700 0.017 0.000 1.313 225 E HN 0.454 8.836 8.360 0.038 0.000 0.459 226 V N -0.775 119.155 119.914 0.027 0.000 2.334 226 V HA 0.477 nan 4.120 nan 0.000 0.281 226 V C -1.306 174.800 176.094 0.020 0.000 1.016 226 V CA -0.826 61.369 62.300 -0.175 0.000 0.832 226 V CB 0.041 31.456 31.823 -0.680 0.000 0.999 226 V HN 0.670 8.944 8.190 0.139 0.000 0.439 227 Y N 9.716 129.919 120.300 -0.162 0.000 2.518 227 Y HA 0.336 nan 4.550 nan 0.000 0.344 227 Y C -1.791 174.038 175.900 -0.118 0.000 0.982 227 Y CA -3.045 54.998 58.100 -0.095 0.000 1.234 227 Y CB 0.546 38.947 38.460 -0.098 0.000 1.114 227 Y HN 0.648 8.841 8.280 0.033 0.106 0.515 228 F N 9.241 128.991 119.950 -0.334 0.000 2.420 228 F HA 0.253 nan 4.527 nan 0.000 0.352 228 F C -1.054 174.327 175.800 -0.699 0.000 1.108 228 F CA 0.064 57.857 58.000 -0.345 0.000 1.162 228 F CB 0.832 39.746 39.000 -0.144 0.000 1.118 228 F HN 0.463 8.899 8.300 0.226 0.000 0.510 229 T N 5.275 119.679 114.554 -0.250 0.000 2.893 229 T HA 0.751 nan 4.350 nan 0.000 0.291 229 T C -1.796 173.052 174.700 0.246 0.000 1.028 229 T CA -1.293 60.650 62.100 -0.262 0.000 0.995 229 T CB 2.983 71.572 68.868 -0.467 0.000 1.051 229 T HN -0.032 8.187 8.240 -0.036 0.000 0.470 230 G N 1.954 110.978 108.800 0.373 0.000 2.608 230 G HA2 0.573 nan 3.960 nan 0.000 0.291 230 G HA3 0.573 nan 3.960 nan 0.000 0.291 230 G C -3.663 171.434 174.900 0.329 0.000 1.425 230 G CA -0.872 44.515 45.100 0.479 0.000 0.787 230 G HN 0.456 8.796 8.290 0.220 0.082 0.484 231 P HA -0.076 nan 4.420 nan 0.000 0.260 231 P C 0.072 177.484 177.300 0.186 0.000 1.185 231 P CA 1.290 64.493 63.100 0.172 0.000 0.763 231 P CB 0.019 31.798 31.700 0.131 0.000 0.776 232 G N 1.138 110.028 108.800 0.150 0.000 2.341 232 G HA2 -0.222 nan 3.960 nan 0.000 0.292 232 G HA3 -0.222 nan 3.960 nan 0.000 0.292 232 G C -2.011 173.022 174.900 0.221 0.000 1.021 232 G CA 0.036 45.219 45.100 0.140 0.000 0.905 232 G HN 0.674 9.039 8.290 0.125 0.000 0.508 233 W N -0.234 121.071 121.300 0.008 0.000 3.296 233 W HA 0.181 nan 4.660 nan 0.000 0.314 233 W C -2.851 173.665 176.519 -0.004 0.000 1.238 233 W CA -0.742 56.599 57.345 -0.008 0.000 1.193 233 W CB 2.368 31.810 29.460 -0.030 0.000 1.383 233 W HN -0.001 8.315 8.180 0.260 0.020 0.545 234 E N 2.178 121.858 120.200 -0.868 0.000 2.397 234 E HA 0.589 nan 4.350 nan 0.000 0.293 234 E C -2.643 173.332 176.600 -1.043 0.000 0.930 234 E CA -0.905 54.914 56.400 -0.967 0.000 0.793 234 E CB 2.638 32.066 29.700 -0.454 0.000 1.259 234 E HN -0.089 7.713 8.360 -0.930 0.000 0.406 235 A N 3.299 125.475 122.820 -1.074 0.000 2.437 235 A HA 0.469 nan 4.320 nan 0.000 0.292 235 A C -2.172 175.313 177.584 -0.164 0.000 1.173 235 A CA -1.364 50.362 52.037 -0.518 0.000 0.785 235 A CB 3.503 22.276 19.000 -0.378 0.000 1.351 235 A HN 0.917 8.272 8.150 -1.141 0.110 0.431 236 R N -2.367 118.122 120.500 -0.018 0.000 2.795 236 R HA 0.556 nan 4.340 nan 0.000 0.275 236 R C -0.556 175.843 176.300 0.164 0.000 0.981 236 R CA -1.493 54.679 56.100 0.120 0.000 0.917 236 R CB 3.677 34.020 30.300 0.071 0.000 1.202 236 R HN 0.315 8.561 8.270 -0.041 0.000 0.469 237 G N -0.165 108.786 108.800 0.251 0.000 2.378 237 G HA2 -0.019 nan 3.960 nan 0.000 0.255 237 G HA3 -0.019 nan 3.960 nan 0.000 0.255 237 G C -1.355 173.783 174.900 0.396 0.000 1.270 237 G CA 0.075 45.404 45.100 0.381 0.000 0.876 237 G HN 0.294 8.606 8.290 0.213 0.105 0.521 238 S N 5.099 121.055 115.700 0.427 0.000 2.430 238 S HA 0.412 nan 4.470 nan 0.000 0.289 238 S C -1.198 173.647 174.600 0.409 0.000 1.143 238 S CA -0.723 57.634 58.200 0.262 0.000 1.067 238 S CB 0.295 63.590 63.200 0.158 0.000 0.964 238 S HN 0.281 8.876 8.310 0.476 0.000 0.485 239 F N 2.262 122.274 119.950 0.104 0.000 2.858 239 F HA 0.553 nan 4.527 nan 0.000 0.319 239 F C -2.431 173.396 175.800 0.044 0.000 1.166 239 F CA -1.656 56.397 58.000 0.088 0.000 0.899 239 F CB 1.877 40.955 39.000 0.131 0.000 1.332 239 F HN -0.305 7.874 8.300 -0.201 0.000 0.461 240 S N -1.334 114.460 115.700 0.157 0.000 2.704 240 S HA 0.459 nan 4.470 nan 0.000 0.305 240 S C 0.133 174.838 174.600 0.175 0.000 1.107 240 S CA -1.818 56.397 58.200 0.025 0.000 0.993 240 S CB 2.843 66.071 63.200 0.046 0.000 1.110 240 S HN 0.489 9.360 8.310 0.334 -0.360 0.534 241 Q N 0.381 120.226 119.800 0.076 0.000 2.439 241 Q HA -0.249 nan 4.340 nan 0.000 0.211 241 Q C 1.000 177.079 176.000 0.132 0.000 0.978 241 Q CA 2.745 58.623 55.803 0.124 0.000 0.897 241 Q CB -0.441 28.327 28.738 0.050 0.000 0.956 241 Q HN 0.740 9.014 8.270 0.005 0.000 0.483 242 A N -1.442 121.449 122.820 0.118 0.000 2.178 242 A HA -0.033 nan 4.320 nan 0.000 0.211 242 A C 0.592 178.242 177.584 0.110 0.000 1.157 242 A CA 1.183 53.278 52.037 0.096 0.000 0.780 242 A CB -0.294 18.749 19.000 0.071 0.000 0.828 242 A HN -0.707 7.443 8.150 0.109 0.065 0.476 243 D N -3.361 117.136 120.400 0.162 0.000 2.349 243 D HA 0.146 nan 4.640 nan 0.000 0.215 243 D C -0.628 175.694 176.300 0.037 0.000 1.016 243 D CA 1.095 55.160 54.000 0.108 0.000 0.870 243 D CB 0.873 41.791 40.800 0.198 0.000 0.917 243 D HN -0.101 8.219 8.370 0.236 0.191 0.524 244 V N 0.026 119.993 119.914 0.089 0.000 2.353 244 V HA 0.040 nan 4.120 nan 0.000 0.264 244 V C -1.066 175.072 176.094 0.074 0.000 1.049 244 V CA -0.918 61.408 62.300 0.044 0.000 0.896 244 V CB -1.029 30.840 31.823 0.077 0.000 1.025 244 V HN -0.876 7.335 8.190 0.144 0.065 0.475 245 H N 9.444 128.497 119.070 -0.028 0.000 2.846 245 H HA 0.136 nan 4.556 nan 0.000 0.278 245 H C -0.103 175.225 175.328 0.001 0.000 1.117 245 H CA -0.242 55.801 56.048 -0.008 0.000 1.406 245 H CB 0.405 30.162 29.762 -0.008 0.000 1.445 245 H HN 0.142 8.389 8.280 0.120 0.105 0.469 246 R N 5.516 125.800 120.500 -0.359 0.000 3.627 246 R HA -0.472 nan 4.340 nan 0.000 0.281 246 R C -0.786 175.428 176.300 -0.144 0.000 1.140 246 R CA 0.933 56.852 56.100 -0.302 0.000 0.761 246 R CB -2.912 27.097 30.300 -0.486 0.000 1.181 246 R HN 0.777 8.904 8.270 -0.238 0.000 0.472 247 Q N -8.706 111.047 119.800 -0.078 0.000 2.311 247 Q HA -0.279 nan 4.340 nan 0.000 0.178 247 Q C 0.021 176.005 176.000 -0.027 0.000 0.596 247 Q CA 1.959 57.739 55.803 -0.039 0.000 1.377 247 Q CB -0.676 28.040 28.738 -0.037 0.000 1.372 247 Q HN 0.339 8.537 8.270 -0.065 0.032 0.896 248 V N -9.945 109.954 119.914 -0.025 0.000 3.070 248 V HA 0.411 nan 4.120 nan 0.000 0.345 248 V C -2.220 173.895 176.094 0.035 0.000 1.403 248 V CA -1.755 60.547 62.300 0.003 0.000 1.155 248 V CB -0.118 31.709 31.823 0.007 0.000 1.140 248 V HN -0.521 7.556 8.190 -0.049 0.084 0.505 249 A N -0.479 122.363 122.820 0.036 0.000 2.594 249 A HA 0.792 nan 4.320 nan 0.000 0.296 249 A C -2.513 175.053 177.584 -0.031 0.000 1.061 249 A CA 0.051 52.115 52.037 0.046 0.000 0.689 249 A CB 3.058 22.148 19.000 0.150 0.000 1.280 249 A HN -0.809 7.349 8.150 0.014 0.000 0.406 250 I N 0.598 121.104 120.570 -0.106 0.000 2.607 250 I HA 0.437 nan 4.170 nan 0.000 0.290 250 I C -1.838 174.137 176.117 -0.237 0.000 1.129 250 I CA -0.665 60.485 61.300 -0.250 0.000 1.042 250 I CB 4.234 41.967 38.000 -0.445 0.000 1.242 250 I HN 0.659 8.830 8.210 -0.065 0.000 0.421 251 V N 6.723 126.442 119.914 -0.325 0.000 2.378 251 V HA 0.685 nan 4.120 nan 0.000 0.288 251 V C -1.819 174.177 176.094 -0.163 0.000 1.016 251 V CA -1.137 60.879 62.300 -0.473 0.000 0.840 251 V CB 0.095 31.465 31.823 -0.756 0.000 0.994 251 V HN 0.015 8.031 8.190 -0.289 0.000 0.431 252 F N 4.853 124.683 119.950 -0.201 0.000 2.650 252 F HA 0.814 nan 4.527 nan 0.000 0.320 252 F C -2.443 173.394 175.800 0.062 0.000 1.091 252 F CA -2.984 55.014 58.000 -0.002 0.000 0.962 252 F CB 2.749 41.777 39.000 0.048 0.000 1.363 252 F HN 0.514 8.509 8.300 -0.509 0.000 0.482 253 R N -1.146 119.426 120.500 0.120 0.000 2.407 253 R HA 0.666 nan 4.340 nan 0.000 0.303 253 R C -0.005 176.380 176.300 0.141 0.000 0.981 253 R CA -2.792 53.320 56.100 0.020 0.000 0.905 253 R CB 0.682 31.030 30.300 0.081 0.000 1.099 253 R HN 0.540 9.014 8.270 0.341 0.000 0.459 254 T N 1.614 116.175 114.554 0.012 0.000 2.898 254 T HA 0.395 nan 4.350 nan 0.000 0.301 254 T C -1.102 173.602 174.700 0.006 0.000 1.049 254 T CA -2.154 59.952 62.100 0.009 0.000 1.095 254 T CB -0.413 68.348 68.868 -0.177 0.000 0.976 254 T HN 0.366 8.636 8.240 -0.061 -0.066 0.539 255 P HA 0.546 nan 4.420 nan 0.000 0.278 255 P C -1.931 175.406 177.300 0.062 0.000 1.258 255 P CA -2.779 60.316 63.100 -0.008 0.000 0.811 255 P CB -0.861 30.810 31.700 -0.049 0.000 1.063 256 P HA 0.117 nan 4.420 nan 0.000 0.274 256 P C -1.545 175.703 177.300 -0.088 0.000 1.237 256 P CA -0.610 62.484 63.100 -0.010 0.000 0.793 256 P CB 0.894 32.587 31.700 -0.011 0.000 0.977 257 Y N 2.807 122.694 120.300 -0.687 0.000 2.281 257 Y HA -0.251 nan 4.550 nan 0.000 0.337 257 Y C 0.646 176.143 175.900 -0.671 0.000 1.304 257 Y CA -0.350 57.099 58.100 -1.085 0.000 1.465 257 Y CB 0.842 38.432 38.460 -1.450 0.000 1.350 257 Y HN -0.054 7.840 8.280 -0.435 0.125 0.575 258 A N 1.384 122.995 122.820 -2.015 0.000 2.019 258 A HA -0.154 nan 4.320 nan 0.000 0.219 258 A C -0.871 176.225 177.584 -0.813 0.000 1.164 258 A CA 2.884 54.150 52.037 -1.285 0.000 0.644 258 A CB -0.275 17.812 19.000 -1.522 0.000 0.805 258 A HN 0.423 6.473 8.150 -3.501 0.000 0.449 259 D N -4.304 115.554 120.400 -0.904 0.000 2.593 259 D HA 0.214 nan 4.640 nan 0.000 0.251 259 D C -1.308 174.912 176.300 -0.132 0.000 1.140 259 D CA -2.955 50.833 54.000 -0.354 0.000 0.855 259 D CB 1.175 41.831 40.800 -0.239 0.000 1.267 259 D HN -0.380 7.045 8.370 -1.520 0.034 0.532 260 P HA 0.081 nan 4.420 nan 0.000 0.240 260 P C -0.422 176.866 177.300 -0.020 0.000 1.190 260 P CA 0.413 63.483 63.100 -0.049 0.000 0.781 260 P CB 0.634 32.305 31.700 -0.050 0.000 0.931 261 S N -1.747 113.939 115.700 -0.022 0.000 2.660 261 S HA 0.012 nan 4.470 nan 0.000 0.227 261 S C 0.271 174.873 174.600 0.003 0.000 0.948 261 S CA -0.764 57.429 58.200 -0.011 0.000 0.948 261 S CB -0.104 63.085 63.200 -0.018 0.000 0.779 261 S HN -0.291 8.302 8.310 -0.039 -0.306 0.487 262 L N 3.139 124.373 121.223 0.018 0.000 2.737 262 L HA -0.227 nan 4.340 nan 0.000 0.279 262 L C -0.331 176.543 176.870 0.007 0.000 1.200 262 L CA 1.648 56.500 54.840 0.021 0.000 0.952 262 L CB 0.132 42.203 42.059 0.019 0.000 1.240 262 L HN -0.487 7.667 8.230 0.023 0.089 0.486 263 Q N 2.791 122.593 119.800 0.003 0.000 2.281 263 Q HA 0.014 nan 4.340 nan 0.000 0.215 263 Q C -1.066 174.931 176.000 -0.005 0.000 0.867 263 Q CA 0.276 56.078 55.803 -0.001 0.000 0.940 263 Q CB 0.978 29.715 28.738 -0.001 0.000 1.111 263 Q HN 0.313 8.586 8.270 0.006 0.000 0.513 264 A N -0.225 122.589 122.820 -0.009 0.000 2.583 264 A HA 0.464 nan 4.320 nan 0.000 0.289 264 A C -2.885 174.682 177.584 -0.029 0.000 1.151 264 A CA -1.837 50.190 52.037 -0.016 0.000 0.695 264 A CB 0.990 19.982 19.000 -0.014 0.000 1.290 264 A HN -0.439 7.649 8.150 -0.007 0.058 0.419 265 P HA 0.180 nan 4.420 nan 0.000 0.286 265 P C -1.992 175.265 177.300 -0.070 0.000 1.261 265 P CA -0.863 62.203 63.100 -0.057 0.000 0.821 265 P CB 0.961 32.624 31.700 -0.062 0.000 1.013 266 V N 2.537 122.384 119.914 -0.112 0.000 2.604 266 V HA 0.373 nan 4.120 nan 0.000 0.305 266 V C -2.144 173.893 176.094 -0.095 0.000 1.043 266 V CA -2.486 59.736 62.300 -0.129 0.000 0.888 266 V CB 3.860 35.521 31.823 -0.271 0.000 0.995 266 V HN 0.560 8.678 8.190 -0.119 0.000 0.429 267 R N 7.972 128.453 120.500 -0.031 0.000 2.229 267 R HA 0.719 nan 4.340 nan 0.000 0.328 267 R C -0.483 175.875 176.300 0.096 0.000 1.009 267 R CA -0.547 55.562 56.100 0.015 0.000 0.864 267 R CB 0.683 30.990 30.300 0.011 0.000 1.085 267 R HN 0.214 8.472 8.270 -0.019 0.000 0.453 268 V N -0.730 119.295 119.914 0.185 0.000 3.181 268 V HA 0.729 nan 4.120 nan 0.000 0.314 268 V C -1.627 174.614 176.094 0.245 0.000 1.173 268 V CA -3.361 59.121 62.300 0.304 0.000 1.052 268 V CB 3.304 35.482 31.823 0.592 0.000 1.123 268 V HN 0.867 9.057 8.190 0.182 0.109 0.454 269 S N -0.958 114.870 115.700 0.214 0.000 2.646 269 S HA 0.698 nan 4.470 nan 0.000 0.276 269 S C -1.297 173.266 174.600 -0.060 0.000 1.222 269 S CA -0.911 57.333 58.200 0.073 0.000 1.014 269 S CB 1.527 64.749 63.200 0.036 0.000 0.991 269 S HN -0.122 8.353 8.310 0.275 0.000 0.533 270 M N 3.997 123.489 119.600 -0.180 0.000 2.206 270 M HA 0.281 nan 4.480 nan 0.000 0.272 270 M C -2.822 173.323 176.300 -0.258 0.000 1.012 270 M CA 0.243 55.259 55.300 -0.473 0.000 0.986 270 M CB 2.968 35.224 32.600 -0.573 0.000 1.740 270 M HN 0.055 8.292 8.290 -0.088 0.000 0.472 271 Q N 3.239 122.904 119.800 -0.224 0.000 2.544 271 Q HA 0.709 nan 4.340 nan 0.000 0.291 271 Q C -1.869 174.075 176.000 -0.094 0.000 1.068 271 Q CA -2.081 53.669 55.803 -0.088 0.000 0.785 271 Q CB 5.089 33.848 28.738 0.035 0.000 1.481 271 Q HN 0.138 8.233 8.270 -0.291 0.000 0.430 272 L N -0.350 120.832 121.223 -0.068 0.000 2.343 272 L HA 0.730 nan 4.340 nan 0.000 0.275 272 L C -1.391 175.449 176.870 -0.049 0.000 1.056 272 L CA -0.842 53.954 54.840 -0.073 0.000 0.804 272 L CB 1.541 43.561 42.059 -0.065 0.000 1.203 272 L HN -0.154 8.045 8.230 -0.050 0.000 0.440 273 R N 1.198 121.661 120.500 -0.062 0.000 2.651 273 R HA 0.586 nan 4.340 nan 0.000 0.278 273 R C -2.734 173.515 176.300 -0.085 0.000 1.010 273 R CA -1.136 54.899 56.100 -0.109 0.000 0.896 273 R CB 4.576 34.742 30.300 -0.223 0.000 1.211 273 R HN 0.769 9.009 8.270 -0.050 0.000 0.456 274 R N 5.198 125.643 120.500 -0.091 0.000 2.312 274 R HA 0.521 nan 4.340 nan 0.000 0.310 274 R C -1.715 174.535 176.300 -0.082 0.000 1.064 274 R CA -3.361 52.699 56.100 -0.066 0.000 0.983 274 R CB 0.927 31.197 30.300 -0.050 0.000 1.139 274 R HN 0.271 8.477 8.270 -0.106 0.000 0.536 275 P HA -0.343 nan 4.420 nan 0.000 0.217 275 P C 1.343 178.600 177.300 -0.070 0.000 1.158 275 P CA 2.739 65.786 63.100 -0.088 0.000 0.887 275 P CB 0.046 31.701 31.700 -0.076 0.000 0.792 276 S N -2.190 113.478 115.700 -0.054 0.000 2.365 276 S HA -0.372 nan 4.470 nan 0.000 0.225 276 S C 0.894 175.467 174.600 -0.045 0.000 1.039 276 S CA 2.629 60.802 58.200 -0.044 0.000 1.033 276 S CB 0.066 63.245 63.200 -0.035 0.000 0.887 276 S HN 0.055 8.631 8.310 -0.050 -0.297 0.447 277 D N -0.959 119.411 120.400 -0.049 0.000 2.571 277 D HA 0.146 nan 4.640 nan 0.000 0.239 277 D C 0.137 176.401 176.300 -0.059 0.000 1.267 277 D CA -1.276 52.696 54.000 -0.047 0.000 0.823 277 D CB 0.425 41.203 40.800 -0.036 0.000 1.056 277 D HN -0.678 7.661 8.370 -0.051 0.000 0.494 278 R N -4.149 116.302 120.500 -0.080 0.000 3.610 278 R HA -0.486 nan 4.340 nan 0.000 0.274 278 R C -0.615 175.625 176.300 -0.099 0.000 1.123 278 R CA 1.363 57.397 56.100 -0.110 0.000 0.747 278 R CB -2.667 27.573 30.300 -0.099 0.000 1.149 278 R HN -0.301 7.807 8.270 -0.081 0.113 0.471 279 E N -1.125 119.027 120.200 -0.080 0.000 2.373 279 E HA -0.108 nan 4.350 nan 0.000 0.267 279 E C -1.635 174.922 176.600 -0.073 0.000 1.032 279 E CA 0.441 56.804 56.400 -0.062 0.000 0.889 279 E CB 1.189 30.861 29.700 -0.046 0.000 0.984 279 E HN -0.648 7.789 8.360 -0.075 -0.122 0.425 280 L N 2.344 123.537 121.223 -0.051 0.000 2.401 280 L HA 0.524 nan 4.340 nan 0.000 0.266 280 L C -0.598 176.261 176.870 -0.018 0.000 0.991 280 L CA -2.091 52.727 54.840 -0.037 0.000 0.818 280 L CB 3.506 45.555 42.059 -0.017 0.000 1.321 280 L HN 0.011 8.218 8.230 -0.039 0.000 0.413 281 S N 2.352 118.043 115.700 -0.015 0.000 2.707 281 S HA 0.257 nan 4.470 nan 0.000 0.276 281 S C -0.469 174.129 174.600 -0.002 0.000 1.179 281 S CA -1.542 56.651 58.200 -0.012 0.000 0.992 281 S CB 2.345 65.533 63.200 -0.021 0.000 1.030 281 S HN 0.062 8.362 8.310 -0.017 0.000 0.554 282 E N -0.352 119.847 120.200 -0.001 0.000 2.398 282 E HA 0.040 nan 4.350 nan 0.000 0.263 282 E C -1.690 174.911 176.600 0.002 0.000 1.046 282 E CA -1.684 54.719 56.400 0.005 0.000 0.908 282 E CB -0.482 29.220 29.700 0.005 0.000 0.963 282 E HN 0.261 8.662 8.360 -0.004 -0.044 0.431 283 P HA -0.024 nan 4.420 nan 0.000 0.275 283 P C -1.942 175.359 177.300 0.001 0.000 1.228 283 P CA -0.168 62.933 63.100 0.002 0.000 0.786 283 P CB 0.816 32.526 31.700 0.017 0.000 0.927 284 M N 2.226 121.820 119.600 -0.009 0.000 2.456 284 M HA 0.339 nan 4.480 nan 0.000 0.324 284 M C -1.765 174.554 176.300 0.031 0.000 1.124 284 M CA -1.224 54.082 55.300 0.010 0.000 0.959 284 M CB 3.740 36.346 32.600 0.011 0.000 1.692 284 M HN 0.390 8.553 8.290 -0.035 0.107 0.444 285 E N 3.609 123.836 120.200 0.045 0.000 2.343 285 E HA 0.202 nan 4.350 nan 0.000 0.269 285 E C -1.976 174.694 176.600 0.116 0.000 1.047 285 E CA -0.116 56.323 56.400 0.064 0.000 0.874 285 E CB 1.799 31.516 29.700 0.030 0.000 1.033 285 E HN -0.018 8.362 8.360 0.033 0.000 0.409 286 F N 6.586 126.523 119.950 -0.021 0.000 2.557 286 F HA 0.336 nan 4.527 nan 0.000 0.316 286 F C -2.408 173.337 175.800 -0.091 0.000 1.141 286 F CA -0.880 57.096 58.000 -0.039 0.000 0.922 286 F CB 4.101 43.113 39.000 0.019 0.000 1.194 286 F HN 0.589 9.003 8.300 0.190 0.000 0.443 287 Q N 7.068 126.522 119.800 -0.577 0.000 2.340 287 Q HA 0.417 nan 4.340 nan 0.000 0.259 287 Q C -1.315 174.421 176.000 -0.440 0.000 0.964 287 Q CA -1.496 54.082 55.803 -0.376 0.000 0.900 287 Q CB 2.317 30.892 28.738 -0.272 0.000 1.228 287 Q HN 0.838 8.488 8.270 -0.847 0.112 0.449 288 Y N 4.770 124.982 120.300 -0.146 0.000 2.319 288 Y HA 0.218 nan 4.550 nan 0.000 0.328 288 Y C -1.213 174.594 175.900 -0.156 0.000 1.133 288 Y CA 1.039 59.074 58.100 -0.108 0.000 1.265 288 Y CB 0.852 39.150 38.460 -0.270 0.000 1.218 288 Y HN 0.778 9.027 8.280 -0.052 0.000 0.508 289 L N 2.777 124.056 121.223 0.093 0.000 2.333 289 L HA 0.506 nan 4.340 nan 0.000 0.269 289 L C -2.154 174.738 176.870 0.036 0.000 1.010 289 L CA -4.197 50.655 54.840 0.020 0.000 0.818 289 L CB 1.036 43.087 42.059 -0.012 0.000 1.306 289 L HN 0.356 8.697 8.230 0.185 0.000 0.430 290 P HA 0.036 nan 4.420 nan 0.000 0.266 290 P C -1.958 175.354 177.300 0.020 0.000 1.195 290 P CA 0.794 63.902 63.100 0.013 0.000 0.768 290 P CB 0.498 32.199 31.700 0.002 0.000 0.838 291 D N 0.000 120.413 120.400 0.022 0.000 6.856 291 D HA 0.000 nan 4.640 nan 0.000 0.175 291 D CA 0.000 54.014 54.000 0.023 0.000 0.868 291 D CB 0.000 40.824 40.800 0.039 0.000 0.688 291 D HN 0.000 8.381 8.370 0.018 0.000 0.683