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 3ew2_1_D DATA FIRST_RESID 218 DATA SEQUENCE SWQNXSGSTM IIQVDSFGNV SGQYVNRAQG TGcQNSPYPL TGRVNGTFIA DATA SEQUENCE FSVGWNNSTE NcNSATGWTG YAXXXXXXXX IVTSWNLAYE GGSGPAIEQG DATA SEQUENCE QDTF 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 218 S HA 0.000 nan 4.470 nan 0.000 0.327 218 S C 0.000 174.387 174.600 -0.355 0.000 1.055 218 S CA 0.000 58.125 58.200 -0.124 0.000 1.107 218 S CB 0.000 63.099 63.200 -0.168 0.000 0.593 219 W N 1.722 123.012 121.300 -0.017 0.000 3.097 219 W HA 0.661 5.322 4.660 0.001 0.000 0.335 219 W C -0.243 176.330 176.519 0.090 0.000 1.114 219 W CA -0.271 57.100 57.345 0.043 0.000 1.231 219 W CB 1.656 31.135 29.460 0.031 0.000 1.388 219 W HN 0.587 nan 8.180 nan 0.000 0.485 220 Q N 1.706 121.686 119.800 0.300 0.000 2.501 220 Q HA 0.751 5.091 4.340 0.001 0.000 0.288 220 Q C -0.089 175.979 176.000 0.113 0.000 1.051 220 Q CA -0.334 55.558 55.803 0.149 0.000 0.788 220 Q CB 2.707 31.463 28.738 0.030 0.000 1.469 220 Q HN 0.786 nan 8.270 nan 0.000 0.416 224 G N 2.129 110.894 108.800 -0.060 0.000 2.365 224 G HA2 0.468 4.428 3.960 0.001 0.000 0.249 224 G HA3 0.468 4.428 3.960 0.001 0.000 0.249 224 G C -0.225 174.605 174.900 -0.116 0.000 1.288 224 G CA 0.754 45.812 45.100 -0.070 0.000 0.887 224 G HN 1.266 nan 8.290 nan 0.000 0.524 225 S N 0.016 115.629 115.700 -0.144 0.000 2.481 225 S HA 0.468 4.939 4.470 0.001 0.000 0.262 225 S C -0.817 173.716 174.600 -0.111 0.000 1.061 225 S CA -0.539 57.539 58.200 -0.204 0.000 1.039 225 S CB 1.574 64.437 63.200 -0.561 0.000 1.170 225 S HN 0.921 nan 8.310 nan 0.000 0.437 226 T N 5.278 119.728 114.554 -0.173 0.000 3.008 226 T HA 0.601 4.952 4.350 0.001 0.000 0.328 226 T C -0.628 173.930 174.700 -0.237 0.000 1.020 226 T CA -0.488 61.538 62.100 -0.125 0.000 1.043 226 T CB 0.035 68.845 68.868 -0.097 0.000 1.010 226 T HN 0.951 nan 8.240 nan 0.000 0.466 227 M N 6.231 125.788 119.600 -0.071 0.000 2.259 227 M HA 0.648 5.129 4.480 0.001 0.000 0.304 227 M C -0.524 175.812 176.300 0.060 0.000 1.019 227 M CA -1.156 54.095 55.300 -0.082 0.000 0.922 227 M CB 1.882 34.417 32.600 -0.109 0.000 1.600 227 M HN 0.358 nan 8.290 nan 0.000 0.433 228 I N 3.557 124.147 120.570 0.034 0.000 2.325 228 I HA 0.601 4.772 4.170 0.001 0.000 0.291 228 I C -0.953 175.188 176.117 0.041 0.000 1.019 228 I CA -0.669 60.678 61.300 0.077 0.000 1.302 228 I CB 0.605 38.625 38.000 0.034 0.000 1.401 228 I HN 0.983 nan 8.210 nan 0.000 0.485 229 I N 3.454 124.074 120.570 0.083 0.000 2.465 229 I HA 0.547 4.718 4.170 0.001 0.000 0.291 229 I C -0.776 175.354 176.117 0.022 0.000 1.014 229 I CA -0.793 60.490 61.300 -0.027 0.000 1.093 229 I CB 2.005 39.870 38.000 -0.225 0.000 1.267 229 I HN 0.542 nan 8.210 nan 0.000 0.431 230 Q N 4.890 124.688 119.800 -0.004 0.000 2.278 230 Q HA 0.639 4.980 4.340 0.001 0.000 0.257 230 Q C -1.026 174.975 176.000 0.002 0.000 0.928 230 Q CA -0.721 55.089 55.803 0.012 0.000 0.932 230 Q CB 2.685 31.431 28.738 0.013 0.000 1.221 230 Q HN 0.622 nan 8.270 nan 0.000 0.434 231 V N 3.395 123.318 119.914 0.014 0.000 2.349 231 V HA 0.160 4.280 4.120 0.001 0.000 0.284 231 V C -0.373 175.734 176.094 0.022 0.000 1.014 231 V CA -0.912 61.395 62.300 0.013 0.000 0.826 231 V CB 1.100 32.928 31.823 0.007 0.000 1.009 231 V HN 0.849 nan 8.190 nan 0.000 0.431 232 D N 3.725 124.149 120.400 0.039 0.000 2.393 232 D HA 0.075 4.715 4.640 0.001 0.000 0.246 232 D C 1.243 177.540 176.300 -0.005 0.000 1.275 232 D CA 0.167 54.194 54.000 0.045 0.000 0.979 232 D CB 0.879 41.750 40.800 0.118 0.000 1.101 232 D HN 0.451 nan 8.370 nan 0.000 0.505 233 S N -1.577 114.057 115.700 -0.110 0.000 2.605 233 S HA 0.115 4.586 4.470 0.001 0.000 0.217 233 S C 0.588 174.940 174.600 -0.412 0.000 0.958 233 S CA -0.585 57.458 58.200 -0.262 0.000 0.919 233 S CB -0.833 62.168 63.200 -0.332 0.000 0.780 233 S HN 0.426 nan 8.310 nan 0.000 0.507 234 F N 1.696 121.655 119.950 0.015 0.000 2.639 234 F HA 0.457 4.984 4.527 0.001 0.000 0.300 234 F C 1.778 177.590 175.800 0.019 0.000 1.109 234 F CA -0.067 57.943 58.000 0.016 0.000 1.335 234 F CB 0.287 39.295 39.000 0.013 0.000 1.014 234 F HN 0.368 nan 8.300 nan 0.000 0.537 235 G N 0.270 109.143 108.800 0.121 0.000 2.162 235 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 235 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 235 G C 0.143 175.099 174.900 0.093 0.000 0.976 235 G CA -0.293 44.862 45.100 0.092 0.000 0.655 235 G HN 0.305 nan 8.290 nan 0.000 0.533 236 N N 0.106 118.874 118.700 0.112 0.000 2.497 236 N HA 0.406 5.147 4.740 0.001 0.000 0.268 236 N C 0.243 175.785 175.510 0.053 0.000 1.171 236 N CA 0.184 53.284 53.050 0.084 0.000 0.948 236 N CB 1.704 40.246 38.487 0.092 0.000 1.069 236 N HN 0.132 nan 8.380 nan 0.000 0.460 237 V N 0.975 120.912 119.914 0.037 0.000 2.547 237 V HA 0.544 4.664 4.120 0.001 0.000 0.299 237 V C 0.294 176.387 176.094 -0.001 0.000 1.040 237 V CA -0.467 61.834 62.300 0.000 0.000 0.913 237 V CB 1.766 33.572 31.823 -0.028 0.000 0.992 237 V HN 0.650 nan 8.190 nan 0.000 0.449 238 S N 1.379 117.066 115.700 -0.023 0.000 2.537 238 S HA 0.909 5.379 4.470 0.001 0.000 0.270 238 S C -0.267 174.316 174.600 -0.028 0.000 1.142 238 S CA 0.356 58.550 58.200 -0.011 0.000 0.870 238 S CB 1.788 64.993 63.200 0.008 0.000 1.112 238 S HN 1.537 nan 8.310 nan 0.000 0.466 239 G N 2.377 111.168 108.800 -0.015 0.000 2.404 239 G HA2 0.399 4.359 3.960 0.001 0.000 0.253 239 G HA3 0.399 4.359 3.960 0.001 0.000 0.253 239 G C -2.502 172.407 174.900 0.016 0.000 1.253 239 G CA -0.541 44.552 45.100 -0.012 0.000 0.917 239 G HN 0.669 nan 8.290 nan 0.000 0.480 240 Q N -0.835 118.983 119.800 0.030 0.000 2.345 240 Q HA 0.472 4.812 4.340 0.001 0.000 0.275 240 Q C -2.082 173.995 176.000 0.128 0.000 1.063 240 Q CA -0.621 55.229 55.803 0.080 0.000 0.819 240 Q CB 2.813 31.582 28.738 0.052 0.000 1.356 240 Q HN 0.598 nan 8.270 nan 0.000 0.418 241 Y N 0.991 121.337 120.300 0.076 0.000 2.331 241 Y HA 0.478 5.028 4.550 0.001 0.000 0.338 241 Y C -0.675 175.380 175.900 0.258 0.000 0.992 241 Y CA -0.591 57.587 58.100 0.130 0.000 1.121 241 Y CB 1.257 39.787 38.460 0.116 0.000 1.184 241 Y HN 0.328 nan 8.280 nan 0.000 0.469 242 V N 5.778 125.668 119.914 -0.041 0.000 2.378 242 V HA 0.246 4.367 4.120 0.001 0.000 0.288 242 V C -0.559 175.515 176.094 -0.035 0.000 1.016 242 V CA -1.081 61.263 62.300 0.072 0.000 0.840 242 V CB 1.276 33.108 31.823 0.016 0.000 0.994 242 V HN 0.733 nan 8.190 nan 0.000 0.431 243 N N 4.536 123.359 118.700 0.205 0.000 2.419 243 N HA 0.426 5.166 4.740 0.001 0.000 0.264 243 N C 0.206 175.752 175.510 0.061 0.000 1.031 243 N CA -0.597 52.564 53.050 0.185 0.000 0.951 243 N CB 0.653 39.312 38.487 0.287 0.000 1.101 243 N HN 0.742 nan 8.380 nan 0.000 0.488 244 R N 2.308 122.816 120.500 0.014 0.000 2.638 244 R HA 0.580 4.921 4.340 0.001 0.000 0.269 244 R C -1.292 174.995 176.300 -0.022 0.000 1.393 244 R CA -0.821 55.273 56.100 -0.011 0.000 1.531 244 R CB 0.119 30.406 30.300 -0.022 0.000 1.327 244 R HN 0.314 nan 8.270 nan 0.000 0.709 245 A N 1.389 124.194 122.820 -0.024 0.000 2.304 245 A HA 0.294 4.615 4.320 0.001 0.000 0.314 245 A C -0.168 177.387 177.584 -0.050 0.000 1.187 245 A CA -0.682 51.335 52.037 -0.034 0.000 0.810 245 A CB 1.226 20.208 19.000 -0.031 0.000 1.183 245 A HN 0.551 nan 8.150 nan 0.000 0.487 246 Q N 1.567 121.343 119.800 -0.039 0.000 2.568 246 Q HA 0.189 4.529 4.340 0.001 0.000 0.367 246 Q C 0.967 176.932 176.000 -0.059 0.000 1.138 246 Q CA 1.520 57.298 55.803 -0.041 0.000 1.109 246 Q CB 0.131 28.852 28.738 -0.029 0.000 1.138 246 Q HN 2.008 nan 8.270 nan 0.000 0.419 247 G N 3.077 111.840 108.800 -0.061 0.000 2.261 247 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 247 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 247 G C 0.357 175.190 174.900 -0.112 0.000 0.572 247 G CA 0.531 45.586 45.100 -0.075 0.000 1.011 247 G HN 0.884 nan 8.290 nan 0.000 0.328 248 T N -0.363 114.105 114.554 -0.142 0.000 3.550 248 T HA 0.678 5.028 4.350 0.001 0.000 0.261 248 T C 1.385 175.939 174.700 -0.242 0.000 0.990 248 T CA 1.122 63.092 62.100 -0.216 0.000 1.142 248 T CB 0.928 69.638 68.868 -0.264 0.000 1.173 248 T HN 2.531 nan 8.240 nan 0.000 0.405 249 G N -0.042 108.625 108.800 -0.221 0.000 2.334 249 G HA2 0.263 4.224 3.960 0.001 0.000 0.566 249 G HA3 0.263 4.224 3.960 0.001 0.000 0.566 249 G C -0.240 174.516 174.900 -0.239 0.000 1.413 249 G CA -0.568 44.410 45.100 -0.203 0.000 0.993 249 G HN 1.298 nan 8.290 nan 0.000 0.642 250 c N 1.052 119.595 118.600 -0.097 0.000 3.069 250 c HA -0.104 4.467 4.570 0.001 0.000 0.249 250 c C 1.010 175.157 174.090 0.096 0.000 1.370 250 c CA 1.003 57.380 56.329 0.081 0.000 2.276 250 c CB -2.222 40.301 42.510 0.021 0.000 1.466 250 c HN 0.715 nan 8.230 nan 0.000 0.470 251 Q N 1.027 120.876 119.800 0.082 0.000 2.227 251 Q HA 0.261 4.602 4.340 0.001 0.000 0.245 251 Q C 0.704 176.784 176.000 0.134 0.000 0.926 251 Q CA -0.439 55.411 55.803 0.077 0.000 0.895 251 Q CB 0.719 29.466 28.738 0.014 0.000 1.230 251 Q HN 0.679 nan 8.270 nan 0.000 0.450 252 N N 0.751 119.522 118.700 0.117 0.000 2.686 252 N HA -0.164 4.577 4.740 0.001 0.000 0.261 252 N C -1.097 174.461 175.510 0.080 0.000 1.001 252 N CA 1.220 54.318 53.050 0.079 0.000 0.764 252 N CB -1.329 37.180 38.487 0.037 0.000 0.898 252 N HN 0.641 nan 8.380 nan 0.000 0.544 253 S N -2.086 113.687 115.700 0.121 0.000 2.570 253 S HA 0.655 5.126 4.470 0.001 0.000 0.270 253 S C -3.175 171.420 174.600 -0.010 0.000 1.149 253 S CA -1.395 56.817 58.200 0.020 0.000 0.837 253 S CB 3.347 66.521 63.200 -0.043 0.000 1.124 253 S HN -0.037 nan 8.310 nan 0.000 0.465 254 P HA 0.218 nan 4.420 nan 0.000 0.269 254 P C -1.520 175.662 177.300 -0.195 0.000 1.263 254 P CA 0.191 63.245 63.100 -0.076 0.000 0.813 254 P CB -0.466 31.191 31.700 -0.072 0.000 0.868 255 Y N 5.364 125.746 120.300 0.138 0.000 2.328 255 Y HA 0.317 4.867 4.550 0.001 0.000 0.337 255 Y C -1.771 174.160 175.900 0.051 0.000 0.966 255 Y CA -2.807 55.362 58.100 0.114 0.000 1.136 255 Y CB 1.592 40.152 38.460 0.167 0.000 1.170 255 Y HN 0.296 nan 8.280 nan 0.000 0.470 256 P HA -0.017 nan 4.420 nan 0.000 0.262 256 P C -0.855 176.476 177.300 0.053 0.000 1.199 256 P CA 0.346 63.498 63.100 0.086 0.000 0.763 256 P CB 0.374 32.111 31.700 0.062 0.000 0.790 257 L N 3.164 124.415 121.223 0.047 0.000 2.342 257 L HA 0.878 5.219 4.340 0.001 0.000 0.271 257 L C -0.616 176.268 176.870 0.024 0.000 1.008 257 L CA -0.268 54.590 54.840 0.030 0.000 0.818 257 L CB 2.493 44.576 42.059 0.039 0.000 1.296 257 L HN 0.239 nan 8.230 nan 0.000 0.427 258 T N 2.182 116.768 114.554 0.054 0.000 2.889 258 T HA 0.845 5.196 4.350 0.001 0.000 0.315 258 T C -0.661 174.106 174.700 0.113 0.000 1.291 258 T CA 0.120 62.253 62.100 0.055 0.000 1.028 258 T CB 1.641 70.531 68.868 0.038 0.000 1.235 258 T HN 1.195 nan 8.240 nan 0.000 0.491 259 G N 2.372 111.229 108.800 0.096 0.000 2.428 259 G HA2 0.629 4.589 3.960 0.001 0.000 0.304 259 G HA3 0.629 4.589 3.960 0.001 0.000 0.304 259 G C -2.201 172.756 174.900 0.095 0.000 1.303 259 G CA -0.770 44.413 45.100 0.138 0.000 0.825 259 G HN 0.694 nan 8.290 nan 0.000 0.484 260 R N -0.425 120.139 120.500 0.108 0.000 2.604 260 R HA 0.627 4.968 4.340 0.001 0.000 0.281 260 R C -0.639 175.718 176.300 0.096 0.000 1.020 260 R CA -0.622 55.530 56.100 0.087 0.000 0.899 260 R CB 1.662 32.007 30.300 0.075 0.000 1.205 260 R HN 1.001 nan 8.270 nan 0.000 0.450 261 V N 0.024 119.986 119.914 0.081 0.000 2.547 261 V HA 0.609 4.730 4.120 0.001 0.000 0.299 261 V C -0.160 175.995 176.094 0.102 0.000 1.040 261 V CA -0.914 61.438 62.300 0.087 0.000 0.913 261 V CB 1.877 33.730 31.823 0.050 0.000 0.992 261 V HN 0.666 nan 8.190 nan 0.000 0.449 262 N N 2.527 121.315 118.700 0.146 0.000 2.540 262 N HA 0.580 5.321 4.740 0.001 0.000 0.275 262 N C 0.529 176.166 175.510 0.212 0.000 1.053 262 N CA 0.907 54.052 53.050 0.159 0.000 0.876 262 N CB 1.550 40.126 38.487 0.148 0.000 1.284 262 N HN 1.361 nan 8.380 nan 0.000 0.518 263 G N 2.389 111.266 108.800 0.129 0.000 2.646 263 G HA2 -0.394 3.567 3.960 0.001 0.000 0.324 263 G HA3 -0.394 3.567 3.960 0.001 0.000 0.324 263 G C 0.885 175.806 174.900 0.036 0.000 1.195 263 G CA 1.009 46.164 45.100 0.092 0.000 0.976 263 G HN 0.634 nan 8.290 nan 0.000 0.546 264 T N 0.711 115.225 114.554 -0.066 0.000 3.107 264 T HA 0.513 4.864 4.350 0.001 0.000 0.249 264 T C 0.403 174.898 174.700 -0.340 0.000 1.096 264 T CA 0.487 62.444 62.100 -0.238 0.000 1.012 264 T CB -0.311 68.363 68.868 -0.323 0.000 0.977 264 T HN 0.307 nan 8.240 nan 0.000 0.527 265 F N 1.135 121.135 119.950 0.085 0.000 2.399 265 F HA 0.693 5.221 4.527 0.001 0.000 0.328 265 F C 0.090 175.931 175.800 0.069 0.000 1.084 265 F CA -1.375 56.687 58.000 0.102 0.000 1.053 265 F CB 1.149 40.205 39.000 0.093 0.000 1.209 265 F HN -0.051 nan 8.300 nan 0.000 0.502 266 I N 0.896 121.617 120.570 0.252 0.000 2.918 266 I HA 0.797 4.968 4.170 0.001 0.000 0.301 266 I C -1.809 174.408 176.117 0.166 0.000 1.312 266 I CA -0.676 60.731 61.300 0.178 0.000 1.007 266 I CB 2.006 40.078 38.000 0.120 0.000 1.281 266 I HN 0.695 nan 8.210 nan 0.000 0.440 267 A N 5.758 128.680 122.820 0.170 0.000 2.459 267 A HA 0.810 5.131 4.320 0.001 0.000 0.296 267 A C -1.588 176.094 177.584 0.163 0.000 1.039 267 A CA -0.357 51.715 52.037 0.059 0.000 0.698 267 A CB 0.996 20.019 19.000 0.039 0.000 1.261 267 A HN 0.701 nan 8.150 nan 0.000 0.405 268 F N -0.383 119.623 119.950 0.094 0.000 2.626 268 F HA 0.895 5.423 4.527 0.001 0.000 0.311 268 F C -0.135 175.759 175.800 0.157 0.000 1.088 268 F CA -1.064 56.979 58.000 0.072 0.000 0.949 268 F CB 1.545 40.530 39.000 -0.024 0.000 1.322 268 F HN 0.327 nan 8.300 nan 0.000 0.461 269 S N 0.689 116.544 115.700 0.258 0.000 2.536 269 S HA 0.840 5.310 4.470 0.001 0.000 0.298 269 S C -1.289 173.348 174.600 0.062 0.000 1.083 269 S CA -0.786 57.480 58.200 0.110 0.000 0.995 269 S CB 2.088 65.305 63.200 0.027 0.000 1.058 269 S HN 0.596 nan 8.310 nan 0.000 0.488 270 V N 1.733 121.583 119.914 -0.108 0.000 2.569 270 V HA 0.623 4.744 4.120 0.001 0.000 0.301 270 V C 0.521 176.228 176.094 -0.645 0.000 1.044 270 V CA -0.714 61.336 62.300 -0.417 0.000 0.874 270 V CB 1.727 33.098 31.823 -0.753 0.000 1.002 270 V HN 1.013 nan 8.190 nan 0.000 0.424 271 G N 2.480 111.013 108.800 -0.445 0.000 2.444 271 G HA2 0.402 4.363 3.960 0.001 0.000 0.268 271 G HA3 0.402 4.363 3.960 0.001 0.000 0.268 271 G C -0.906 173.673 174.900 -0.536 0.000 1.203 271 G CA -0.343 44.536 45.100 -0.368 0.000 0.835 271 G HN 0.759 nan 8.290 nan 0.000 0.543 272 W N 2.140 123.371 121.300 -0.115 0.000 2.175 272 W HA 0.448 5.108 4.660 0.001 0.000 0.350 272 W C 0.435 176.933 176.519 -0.034 0.000 0.877 272 W CA -0.742 56.417 57.345 -0.310 0.000 1.544 272 W CB 0.516 29.809 29.460 -0.279 0.000 1.585 272 W HN 0.445 nan 8.180 nan 0.000 0.347 273 N N 2.649 121.627 118.700 0.463 0.000 3.392 273 N HA -0.070 4.670 4.740 0.001 0.000 0.223 273 N C -0.752 175.061 175.510 0.505 0.000 1.137 273 N CA -0.134 53.203 53.050 0.479 0.000 0.991 273 N CB 0.348 38.975 38.487 0.232 0.000 1.602 273 N HN 0.352 nan 8.380 nan 0.000 0.702 274 N N 1.404 120.306 118.700 0.337 0.000 2.238 274 N HA 0.173 4.913 4.740 0.001 0.000 0.235 274 N C 0.179 175.689 175.510 -0.001 0.000 1.209 274 N CA 0.314 53.365 53.050 0.003 0.000 0.879 274 N CB 0.650 38.869 38.487 -0.448 0.000 1.136 274 N HN 0.417 nan 8.380 nan 0.000 0.517 275 S N -2.264 113.472 115.700 0.060 0.000 3.018 275 S HA -0.222 4.248 4.470 0.001 0.000 0.274 275 S C 0.595 175.213 174.600 0.030 0.000 1.300 275 S CA 1.700 59.925 58.200 0.042 0.000 1.179 275 S CB -1.843 61.370 63.200 0.023 0.000 1.427 275 S HN 0.633 nan 8.310 nan 0.000 0.668 276 T N 0.030 114.602 114.554 0.029 0.000 3.205 276 T HA 0.324 4.675 4.350 0.001 0.000 0.238 276 T C 0.510 175.252 174.700 0.070 0.000 0.974 276 T CA 0.264 62.381 62.100 0.030 0.000 1.246 276 T CB 0.223 69.089 68.868 -0.004 0.000 1.007 276 T HN 0.480 nan 8.240 nan 0.000 0.414 277 E N 1.457 121.728 120.200 0.119 0.000 2.221 277 E HA 0.454 4.805 4.350 0.001 0.000 0.268 277 E C -1.404 175.350 176.600 0.257 0.000 0.933 277 E CA -0.588 55.917 56.400 0.176 0.000 0.809 277 E CB 1.088 30.907 29.700 0.198 0.000 1.190 277 E HN 0.078 nan 8.360 nan 0.000 0.406 278 N N 3.023 121.838 118.700 0.192 0.000 2.675 278 N HA 0.144 4.885 4.740 0.001 0.000 0.254 278 N C -0.740 174.851 175.510 0.135 0.000 1.224 278 N CA -0.397 52.763 53.050 0.184 0.000 0.777 278 N CB 0.153 38.722 38.487 0.136 0.000 1.256 278 N HN 0.381 nan 8.380 nan 0.000 0.531 279 c N 1.613 120.296 118.600 0.137 0.000 2.539 279 c HA 0.154 4.725 4.570 0.001 0.000 0.271 279 c C 1.160 175.305 174.090 0.090 0.000 1.412 279 c CA -0.312 56.051 56.329 0.056 0.000 1.729 279 c CB -2.364 40.095 42.510 -0.085 0.000 1.739 279 c HN 0.871 nan 8.230 nan 0.000 0.570 280 N N 1.282 120.061 118.700 0.131 0.000 2.667 280 N HA -0.186 4.554 4.740 0.001 0.000 0.263 280 N C -0.219 175.377 175.510 0.143 0.000 1.038 280 N CA 0.924 54.046 53.050 0.120 0.000 0.749 280 N CB -0.798 37.741 38.487 0.087 0.000 0.892 280 N HN 0.798 nan 8.380 nan 0.000 0.546 281 S N -1.586 114.239 115.700 0.209 0.000 2.661 281 S HA 0.922 5.393 4.470 0.001 0.000 0.268 281 S C -1.186 173.604 174.600 0.316 0.000 1.162 281 S CA -0.566 57.790 58.200 0.260 0.000 0.817 281 S CB 1.570 64.933 63.200 0.272 0.000 1.141 281 S HN 1.113 nan 8.310 nan 0.000 0.477 282 A N 0.159 123.135 122.820 0.260 0.000 2.549 282 A HA 0.873 5.194 4.320 0.001 0.000 0.297 282 A C -0.871 176.753 177.584 0.066 0.000 1.061 282 A CA -0.725 51.344 52.037 0.054 0.000 0.690 282 A CB 1.694 20.672 19.000 -0.036 0.000 1.287 282 A HN 0.922 nan 8.150 nan 0.000 0.402 283 T N 0.683 115.175 114.554 -0.103 0.000 2.886 283 T HA 0.690 5.040 4.350 0.001 0.000 0.292 283 T C -0.017 174.440 174.700 -0.405 0.000 1.012 283 T CA -0.080 61.860 62.100 -0.267 0.000 0.982 283 T CB 1.861 70.481 68.868 -0.414 0.000 1.018 283 T HN 1.306 nan 8.240 nan 0.000 0.451 284 G N 1.687 110.239 108.800 -0.415 0.000 2.478 284 G HA2 0.595 4.555 3.960 0.001 0.000 0.317 284 G HA3 0.595 4.555 3.960 0.001 0.000 0.317 284 G C -1.045 173.600 174.900 -0.426 0.000 1.259 284 G CA -0.612 44.310 45.100 -0.296 0.000 0.933 284 G HN 0.543 nan 8.290 nan 0.000 0.478 285 W N 1.091 122.130 121.300 -0.435 0.000 2.578 285 W HA 0.604 5.264 4.660 0.001 0.000 0.346 285 W C -0.478 175.740 176.519 -0.502 0.000 1.075 285 W CA -0.507 56.518 57.345 -0.533 0.000 1.233 285 W CB 2.746 31.532 29.460 -1.123 0.000 1.358 285 W HN 0.416 nan 8.180 nan 0.000 0.574 286 T N 1.003 115.525 114.554 -0.053 0.000 3.071 286 T HA 0.622 4.972 4.350 0.001 0.000 0.311 286 T C -0.113 174.626 174.700 0.065 0.000 1.042 286 T CA -0.514 61.578 62.100 -0.012 0.000 1.028 286 T CB 2.000 70.868 68.868 0.001 0.000 1.068 286 T HN 0.677 nan 8.240 nan 0.000 0.451 287 G N 1.463 110.334 108.800 0.118 0.000 2.588 287 G HA2 0.716 4.677 3.960 0.001 0.000 0.281 287 G HA3 0.716 4.677 3.960 0.001 0.000 0.281 287 G C -2.210 172.851 174.900 0.269 0.000 1.223 287 G CA -0.828 44.346 45.100 0.124 0.000 0.871 287 G HN 0.886 nan 8.290 nan 0.000 0.492 288 Y N -1.988 118.365 120.300 0.087 0.000 2.544 288 Y HA 0.864 5.415 4.550 0.001 0.000 0.342 288 Y C -0.026 175.812 175.900 -0.103 0.000 1.062 288 Y CA -1.109 56.932 58.100 -0.099 0.000 1.023 288 Y CB 1.135 39.477 38.460 -0.195 0.000 1.308 288 Y HN 0.989 nan 8.280 nan 0.000 0.457 299 V N 4.299 124.100 119.914 -0.187 0.000 2.266 299 V HA 0.053 4.173 4.120 0.001 0.000 0.240 299 V C 1.421 177.398 176.094 -0.194 0.000 1.225 299 V CA 0.497 62.624 62.300 -0.288 0.000 1.237 299 V CB -0.284 31.058 31.823 -0.801 0.000 1.343 299 V HN 0.876 nan 8.190 nan 0.000 0.496 300 T N 1.934 116.541 114.554 0.088 0.000 2.814 300 T HA 0.593 4.943 4.350 0.001 0.000 0.284 300 T C 0.100 174.913 174.700 0.188 0.000 0.998 300 T CA -0.437 61.770 62.100 0.179 0.000 0.935 300 T CB 1.603 70.711 68.868 0.400 0.000 1.167 300 T HN 0.494 nan 8.240 nan 0.000 0.545 301 S N 0.839 116.651 115.700 0.187 0.000 2.543 301 S HA 0.549 5.020 4.470 0.001 0.000 0.273 301 S C -1.187 173.411 174.600 -0.004 0.000 1.152 301 S CA -1.036 57.189 58.200 0.043 0.000 0.910 301 S CB 0.928 64.095 63.200 -0.055 0.000 1.105 301 S HN 0.850 nan 8.310 nan 0.000 0.465 302 W N 1.413 122.607 121.300 -0.177 0.000 2.762 302 W HA 0.694 5.355 4.660 0.001 0.000 0.355 302 W C -1.085 175.250 176.519 -0.307 0.000 1.124 302 W CA -0.760 56.305 57.345 -0.467 0.000 1.141 302 W CB 0.694 29.662 29.460 -0.820 0.000 1.432 302 W HN 0.437 nan 8.180 nan 0.000 0.586 303 N N 1.595 120.290 118.700 -0.009 0.000 2.336 303 N HA 0.388 5.129 4.740 0.001 0.000 0.290 303 N C -2.048 173.545 175.510 0.137 0.000 1.058 303 N CA -0.561 52.513 53.050 0.041 0.000 0.865 303 N CB 2.824 41.273 38.487 -0.062 0.000 1.581 303 N HN 0.364 nan 8.380 nan 0.000 0.480 304 L N 1.919 123.312 121.223 0.283 0.000 2.316 304 L HA 0.637 4.977 4.340 0.001 0.000 0.280 304 L C -0.515 176.495 176.870 0.233 0.000 1.006 304 L CA -0.867 54.114 54.840 0.236 0.000 0.836 304 L CB 0.921 43.131 42.059 0.251 0.000 1.221 304 L HN 0.630 nan 8.230 nan 0.000 0.418 305 A N 6.039 128.942 122.820 0.139 0.000 2.798 305 A HA 0.465 4.785 4.320 0.001 0.000 0.316 305 A C -0.820 176.823 177.584 0.098 0.000 1.506 305 A CA -0.433 51.639 52.037 0.058 0.000 1.162 305 A CB -0.999 18.008 19.000 0.011 0.000 1.138 305 A HN 0.717 nan 8.150 nan 0.000 0.532 306 Y N -0.406 119.915 120.300 0.035 0.000 2.453 306 Y HA 0.694 5.244 4.550 0.001 0.000 0.326 306 Y C 0.135 176.044 175.900 0.016 0.000 1.186 306 Y CA -1.658 56.457 58.100 0.024 0.000 1.200 306 Y CB 0.729 39.191 38.460 0.003 0.000 1.247 306 Y HN 0.482 nan 8.280 nan 0.000 0.482 307 E N 1.743 122.015 120.200 0.120 0.000 2.257 307 E HA 0.422 4.773 4.350 0.001 0.000 0.278 307 E C 0.055 176.720 176.600 0.108 0.000 1.049 307 E CA 0.075 56.497 56.400 0.036 0.000 0.876 307 E CB 0.420 30.159 29.700 0.066 0.000 1.035 307 E HN 0.961 nan 8.360 nan 0.000 0.419 308 G N 2.346 111.120 108.800 -0.043 0.000 2.535 308 G HA2 0.381 4.341 3.960 0.001 0.000 0.303 308 G HA3 0.381 4.341 3.960 0.001 0.000 0.303 308 G C 0.853 175.793 174.900 0.067 0.000 1.237 308 G CA -0.418 44.710 45.100 0.048 0.000 0.986 308 G HN 0.667 nan 8.290 nan 0.000 0.494 309 G N -0.706 108.144 108.800 0.084 0.000 2.485 309 G HA2 -0.056 3.905 3.960 0.001 0.000 0.221 309 G HA3 -0.056 3.905 3.960 0.001 0.000 0.221 309 G C 1.218 176.133 174.900 0.026 0.000 1.115 309 G CA 1.706 46.838 45.100 0.053 0.000 0.751 309 G HN 1.133 nan 8.290 nan 0.000 0.567 310 S N -1.578 114.129 115.700 0.011 0.000 2.937 310 S HA 0.592 5.063 4.470 0.001 0.000 0.252 310 S C 0.515 175.106 174.600 -0.015 0.000 1.022 310 S CA 0.363 58.562 58.200 -0.001 0.000 1.079 310 S CB 0.916 64.115 63.200 -0.002 0.000 1.035 310 S HN 1.408 nan 8.310 nan 0.000 0.594 311 G N 1.596 110.382 108.800 -0.023 0.000 2.325 311 G HA2 0.278 4.239 3.960 0.001 0.000 0.285 311 G HA3 0.278 4.239 3.960 0.001 0.000 0.285 311 G C -3.622 171.229 174.900 -0.081 0.000 1.303 311 G CA -0.832 44.244 45.100 -0.040 0.000 0.970 311 G HN 0.137 nan 8.290 nan 0.000 0.490 312 P HA 0.600 nan 4.420 nan 0.000 0.274 312 P C -0.173 176.988 177.300 -0.233 0.000 1.231 312 P CA 0.581 63.590 63.100 -0.153 0.000 0.790 312 P CB 1.578 33.218 31.700 -0.100 0.000 0.951 313 A N 1.794 124.374 122.820 -0.400 0.000 2.610 313 A HA 0.804 5.125 4.320 0.001 0.000 0.291 313 A C -1.545 175.768 177.584 -0.452 0.000 1.086 313 A CA -0.557 51.208 52.037 -0.453 0.000 0.677 313 A CB 0.934 19.576 19.000 -0.596 0.000 1.278 313 A HN 0.396 nan 8.150 nan 0.000 0.414 314 I N 0.584 121.022 120.570 -0.220 0.000 2.582 314 I HA 0.516 4.686 4.170 0.001 0.000 0.292 314 I C -0.452 175.708 176.117 0.072 0.000 1.066 314 I CA -0.423 60.852 61.300 -0.041 0.000 1.053 314 I CB 2.397 40.372 38.000 -0.041 0.000 1.241 314 I HN 0.902 nan 8.210 nan 0.000 0.421 315 E N 5.198 125.525 120.200 0.212 0.000 2.288 315 E HA 0.604 4.955 4.350 0.001 0.000 0.268 315 E C -1.469 175.078 176.600 -0.089 0.000 0.885 315 E CA -0.893 55.594 56.400 0.145 0.000 0.767 315 E CB 1.837 31.708 29.700 0.284 0.000 1.220 315 E HN 0.525 nan 8.360 nan 0.000 0.427 316 Q N 0.826 120.413 119.800 -0.355 0.000 2.166 316 Q HA 0.804 5.145 4.340 0.001 0.000 0.226 316 Q C -0.066 175.098 176.000 -1.394 0.000 0.989 316 Q CA -0.841 54.522 55.803 -0.733 0.000 0.966 316 Q CB 1.771 30.262 28.738 -0.412 0.000 1.173 316 Q HN 0.833 nan 8.270 nan 0.000 0.509 317 G N -0.432 107.485 108.800 -1.472 0.000 2.317 317 G HA2 0.266 4.226 3.960 0.001 0.000 0.293 317 G HA3 0.266 4.226 3.960 0.001 0.000 0.293 317 G C -2.068 172.363 174.900 -0.783 0.000 1.287 317 G CA -0.799 43.559 45.100 -1.236 0.000 0.850 317 G HN 0.399 nan 8.290 nan 0.000 0.515 318 Q N 0.194 119.948 119.800 -0.076 0.000 2.280 318 Q HA 0.453 4.794 4.340 0.001 0.000 0.259 318 Q C -2.130 174.104 176.000 0.390 0.000 0.964 318 Q CA -0.857 55.034 55.803 0.148 0.000 0.844 318 Q CB 2.798 31.567 28.738 0.052 0.000 1.334 318 Q HN 0.476 nan 8.270 nan 0.000 0.423 319 D N 1.745 122.454 120.400 0.516 0.000 2.362 319 D HA 0.450 5.091 4.640 0.001 0.000 0.247 319 D C -0.791 175.729 176.300 0.367 0.000 1.050 319 D CA -0.209 54.059 54.000 0.447 0.000 0.839 319 D CB 1.966 43.160 40.800 0.656 0.000 1.283 319 D HN 0.231 nan 8.370 nan 0.000 0.477 320 T N 1.954 116.624 114.554 0.194 0.000 2.809 320 T HA 0.444 4.794 4.350 0.001 0.000 0.296 320 T C -0.258 174.549 174.700 0.178 0.000 1.015 320 T CA -0.517 61.709 62.100 0.209 0.000 0.954 320 T CB 0.178 69.117 68.868 0.119 0.000 0.950 320 T HN 0.050 nan 8.240 nan 0.000 0.450 321 F N 0.000 120.021 119.950 0.118 0.000 2.286 321 F HA 0.000 4.528 4.527 0.001 0.000 0.279 321 F CA 0.000 58.104 58.000 0.174 0.000 1.383 321 F CB 0.000 39.104 39.000 0.173 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574