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_G DATA FIRST_RESID 215 DATA SEQUENCE ASSSWQNQSG STMIIQVDSF GNVSGQYVNR AQGTGcQNSP YPLTGRVNGT DATA SEQUENCE FIAFSVGWNN STENcNSATG WTGYAQVNGN NTEIVTSWNL AYEGGSGPAI DATA SEQUENCE EQGQDTFQYV 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 215 A HA 0.000 nan 4.320 nan 0.000 0.244 215 A C 0.000 177.609 177.584 0.042 0.000 1.274 215 A CA 0.000 52.057 52.037 0.033 0.000 0.836 215 A CB 0.000 19.013 19.000 0.022 0.000 0.831 216 S N -0.593 115.139 115.700 0.053 0.000 2.535 216 S HA 0.727 5.199 4.470 0.003 0.000 0.272 216 S C -1.218 173.440 174.600 0.097 0.000 1.149 216 S CA 0.536 58.774 58.200 0.063 0.000 0.888 216 S CB 1.567 64.790 63.200 0.040 0.000 1.110 216 S HN 1.411 nan 8.310 nan 0.000 0.463 217 S N 1.763 117.541 115.700 0.129 0.000 2.615 217 S HA 0.757 5.229 4.470 0.003 0.000 0.269 217 S C -1.414 173.255 174.600 0.114 0.000 1.161 217 S CA -0.900 57.404 58.200 0.174 0.000 0.817 217 S CB 1.711 65.122 63.200 0.351 0.000 1.131 217 S HN 0.643 nan 8.310 nan 0.000 0.467 218 S N 0.078 115.742 115.700 -0.060 0.000 2.548 218 S HA 0.799 5.271 4.470 0.003 0.000 0.286 218 S C -1.928 172.478 174.600 -0.324 0.000 1.098 218 S CA -0.701 57.438 58.200 -0.101 0.000 0.930 218 S CB 0.865 63.963 63.200 -0.170 0.000 1.070 218 S HN 0.625 nan 8.310 nan 0.000 0.480 219 W N 1.250 122.515 121.300 -0.060 0.000 3.274 219 W HA 0.542 5.204 4.660 0.002 0.000 0.327 219 W C -0.520 176.035 176.519 0.061 0.000 1.172 219 W CA -0.517 56.839 57.345 0.018 0.000 1.217 219 W CB 1.313 30.734 29.460 -0.065 0.000 1.376 219 W HN 0.495 nan 8.180 nan 0.000 0.507 220 Q N 3.246 123.241 119.800 0.325 0.000 2.330 220 Q HA 0.305 4.647 4.340 0.003 0.000 0.269 220 Q C -0.050 176.062 176.000 0.187 0.000 1.022 220 Q CA -0.695 55.231 55.803 0.206 0.000 0.796 220 Q CB 1.576 30.350 28.738 0.060 0.000 1.271 220 Q HN 0.568 nan 8.270 nan 0.000 0.450 221 N N 1.997 120.706 118.700 0.014 0.000 2.364 221 N HA -0.059 4.683 4.740 0.003 0.000 0.264 221 N C 0.851 176.307 175.510 -0.090 0.000 1.263 221 N CA -0.157 52.733 53.050 -0.267 0.000 0.959 221 N CB 0.404 38.488 38.487 -0.671 0.000 1.204 221 N HN 0.654 nan 8.380 nan 0.000 0.550 222 Q N -0.476 119.274 119.800 -0.082 0.000 2.170 222 Q HA -0.049 4.293 4.340 0.003 0.000 0.203 222 Q C 0.571 176.568 176.000 -0.004 0.000 0.976 222 Q CA 1.699 57.489 55.803 -0.021 0.000 0.858 222 Q CB -0.981 27.753 28.738 -0.006 0.000 0.907 222 Q HN 0.591 nan 8.270 nan 0.000 0.433 223 S N 0.279 115.979 115.700 0.000 0.000 2.660 223 S HA 0.299 4.770 4.470 0.003 0.000 0.223 223 S C 1.244 175.854 174.600 0.017 0.000 0.963 223 S CA 0.590 58.802 58.200 0.020 0.000 0.932 223 S CB -0.101 63.126 63.200 0.044 0.000 0.775 223 S HN 0.784 nan 8.310 nan 0.000 0.531 224 G N 1.282 110.086 108.800 0.007 0.000 2.234 224 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 224 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 224 G C 0.303 175.207 174.900 0.006 0.000 0.987 224 G CA 0.261 45.365 45.100 0.006 0.000 0.625 224 G HN 0.516 nan 8.290 nan 0.000 0.532 225 S N 0.455 116.166 115.700 0.019 0.000 2.560 225 S HA 0.522 4.994 4.470 0.003 0.000 0.284 225 S C 0.258 174.788 174.600 -0.117 0.000 1.327 225 S CA 1.071 59.271 58.200 -0.000 0.000 1.055 225 S CB 1.494 64.779 63.200 0.141 0.000 0.868 225 S HN 0.625 nan 8.310 nan 0.000 0.506 226 T N 3.520 117.912 114.554 -0.269 0.000 2.921 226 T HA 0.586 4.938 4.350 0.003 0.000 0.297 226 T C -0.706 173.765 174.700 -0.381 0.000 1.013 226 T CA -0.765 61.199 62.100 -0.227 0.000 0.990 226 T CB 0.521 69.335 68.868 -0.090 0.000 1.023 226 T HN 0.661 nan 8.240 nan 0.000 0.447 227 M N 3.883 123.300 119.600 -0.306 0.000 2.602 227 M HA 0.760 5.242 4.480 0.003 0.000 0.312 227 M C -1.568 174.679 176.300 -0.089 0.000 1.181 227 M CA -0.895 54.236 55.300 -0.281 0.000 0.910 227 M CB 2.064 34.383 32.600 -0.469 0.000 1.723 227 M HN 0.394 nan 8.290 nan 0.000 0.459 228 I N 4.109 124.634 120.570 -0.076 0.000 2.439 228 I HA 0.489 4.661 4.170 0.003 0.000 0.285 228 I C -0.883 175.211 176.117 -0.039 0.000 1.021 228 I CA -0.735 60.557 61.300 -0.014 0.000 1.091 228 I CB 1.891 39.881 38.000 -0.016 0.000 1.242 228 I HN 0.765 nan 8.210 nan 0.000 0.439 229 I N 2.846 123.418 120.570 0.002 0.000 2.498 229 I HA 0.629 4.801 4.170 0.003 0.000 0.290 229 I C -1.137 174.985 176.117 0.008 0.000 1.032 229 I CA -0.776 60.493 61.300 -0.051 0.000 1.073 229 I CB 1.848 39.739 38.000 -0.182 0.000 1.251 229 I HN 0.447 nan 8.210 nan 0.000 0.426 230 Q N 4.675 124.471 119.800 -0.007 0.000 2.307 230 Q HA 0.590 4.932 4.340 0.003 0.000 0.262 230 Q C -1.071 174.937 176.000 0.012 0.000 0.961 230 Q CA -0.577 55.235 55.803 0.015 0.000 0.882 230 Q CB 2.661 31.409 28.738 0.017 0.000 1.264 230 Q HN 0.641 nan 8.270 nan 0.000 0.446 231 V N 3.938 123.867 119.914 0.025 0.000 2.347 231 V HA 0.249 4.371 4.120 0.003 0.000 0.280 231 V C -0.149 175.972 176.094 0.045 0.000 1.021 231 V CA -0.852 61.466 62.300 0.030 0.000 0.847 231 V CB 1.083 32.920 31.823 0.023 0.000 0.990 231 V HN 0.823 nan 8.190 nan 0.000 0.444 232 D N 3.694 124.135 120.400 0.068 0.000 2.440 232 D HA 0.133 4.775 4.640 0.003 0.000 0.269 232 D C 1.278 177.614 176.300 0.059 0.000 1.249 232 D CA -0.133 53.921 54.000 0.090 0.000 1.055 232 D CB 0.637 41.538 40.800 0.170 0.000 1.104 232 D HN 0.373 nan 8.370 nan 0.000 0.561 233 S N -1.414 114.296 115.700 0.016 0.000 2.481 233 S HA -0.055 4.417 4.470 0.003 0.000 0.231 233 S C 1.463 175.930 174.600 -0.222 0.000 0.996 233 S CA 0.286 58.401 58.200 -0.142 0.000 0.942 233 S CB -0.634 62.403 63.200 -0.272 0.000 0.768 233 S HN 0.445 nan 8.310 nan 0.000 0.520 234 F N 1.823 121.781 119.950 0.013 0.000 2.765 234 F HA 0.385 4.914 4.527 0.003 0.000 0.302 234 F C 1.872 177.683 175.800 0.018 0.000 1.111 234 F CA 0.121 58.130 58.000 0.015 0.000 1.359 234 F CB -0.184 38.823 39.000 0.012 0.000 1.097 234 F HN 0.362 nan 8.300 nan 0.000 0.577 235 G N 0.640 109.532 108.800 0.153 0.000 2.137 235 G HA2 -0.262 3.700 3.960 0.003 0.000 0.237 235 G HA3 -0.262 3.700 3.960 0.003 0.000 0.237 235 G C -0.200 174.762 174.900 0.104 0.000 1.002 235 G CA -0.445 44.720 45.100 0.107 0.000 0.702 235 G HN 0.322 nan 8.290 nan 0.000 0.515 236 N N -0.015 118.754 118.700 0.114 0.000 2.479 236 N HA 0.464 5.206 4.740 0.003 0.000 0.285 236 N C 0.066 175.608 175.510 0.054 0.000 1.075 236 N CA -0.215 52.882 53.050 0.079 0.000 0.967 236 N CB 2.291 40.819 38.487 0.068 0.000 1.137 236 N HN 0.068 nan 8.380 nan 0.000 0.472 237 V N 1.061 120.997 119.914 0.038 0.000 2.481 237 V HA 0.396 4.518 4.120 0.003 0.000 0.286 237 V C 0.388 176.480 176.094 -0.003 0.000 1.042 237 V CA -0.298 62.003 62.300 0.002 0.000 0.928 237 V CB 1.521 33.333 31.823 -0.018 0.000 0.986 237 V HN 0.612 nan 8.190 nan 0.000 0.462 238 S N 1.610 117.296 115.700 -0.023 0.000 2.546 238 S HA 0.951 5.423 4.470 0.003 0.000 0.274 238 S C -0.040 174.537 174.600 -0.039 0.000 1.121 238 S CA 0.344 58.533 58.200 -0.018 0.000 0.887 238 S CB 1.838 65.037 63.200 -0.001 0.000 1.094 238 S HN 1.496 nan 8.310 nan 0.000 0.474 239 G N 2.106 110.887 108.800 -0.032 0.000 2.332 239 G HA2 0.246 4.208 3.960 0.003 0.000 0.265 239 G HA3 0.246 4.208 3.960 0.003 0.000 0.265 239 G C -2.142 172.747 174.900 -0.018 0.000 1.329 239 G CA -0.651 44.428 45.100 -0.035 0.000 0.949 239 G HN 0.682 nan 8.290 nan 0.000 0.476 240 Q N -1.158 118.634 119.800 -0.013 0.000 2.451 240 Q HA 0.661 5.003 4.340 0.003 0.000 0.281 240 Q C -1.992 174.059 176.000 0.085 0.000 1.099 240 Q CA -0.834 54.993 55.803 0.041 0.000 0.806 240 Q CB 3.261 32.017 28.738 0.030 0.000 1.419 240 Q HN 0.617 nan 8.270 nan 0.000 0.427 241 Y N 0.328 120.643 120.300 0.026 0.000 2.421 241 Y HA 0.477 5.029 4.550 0.003 0.000 0.339 241 Y C -1.426 174.608 175.900 0.222 0.000 0.996 241 Y CA -0.807 57.334 58.100 0.068 0.000 1.046 241 Y CB 1.487 39.962 38.460 0.025 0.000 1.226 241 Y HN 0.359 nan 8.280 nan 0.000 0.445 242 V N 4.882 124.933 119.914 0.227 0.000 2.357 242 V HA 0.306 4.428 4.120 0.003 0.000 0.284 242 V C -0.482 175.802 176.094 0.317 0.000 1.018 242 V CA -0.988 61.495 62.300 0.305 0.000 0.841 242 V CB 1.235 33.138 31.823 0.134 0.000 0.991 242 V HN 0.761 nan 8.190 nan 0.000 0.437 243 N N 4.182 123.172 118.700 0.484 0.000 2.472 243 N HA 0.373 5.115 4.740 0.003 0.000 0.277 243 N C 0.414 176.016 175.510 0.154 0.000 1.081 243 N CA -0.276 52.993 53.050 0.365 0.000 0.973 243 N CB 1.059 39.648 38.487 0.170 0.000 1.105 243 N HN 0.590 nan 8.380 nan 0.000 0.470 244 R N 1.800 122.362 120.500 0.104 0.000 2.541 244 R HA 0.354 4.696 4.340 0.003 0.000 0.332 244 R C -0.196 176.114 176.300 0.017 0.000 0.951 244 R CA -0.422 55.705 56.100 0.046 0.000 1.136 244 R CB 0.594 30.917 30.300 0.038 0.000 1.449 244 R HN 0.573 nan 8.270 nan 0.000 0.531 245 A N 1.920 124.748 122.820 0.012 0.000 2.546 245 A HA -0.053 4.268 4.320 0.003 0.000 0.243 245 A C 0.125 177.686 177.584 -0.038 0.000 1.063 245 A CA 0.221 52.252 52.037 -0.009 0.000 0.757 245 A CB 0.106 19.091 19.000 -0.025 0.000 0.991 245 A HN 0.304 nan 8.150 nan 0.000 0.503 246 Q N 1.261 121.049 119.800 -0.020 0.000 2.315 246 Q HA 0.336 4.677 4.340 0.003 0.000 0.289 246 Q C 1.298 177.271 176.000 -0.045 0.000 1.044 246 Q CA 1.313 57.101 55.803 -0.026 0.000 0.920 246 Q CB 0.164 28.896 28.738 -0.010 0.000 1.214 246 Q HN 1.793 nan 8.270 nan 0.000 0.392 247 G N 2.292 111.060 108.800 -0.053 0.000 2.155 247 G HA2 -0.302 3.660 3.960 0.003 0.000 0.257 247 G HA3 -0.302 3.660 3.960 0.003 0.000 0.257 247 G C 0.113 174.947 174.900 -0.110 0.000 0.983 247 G CA 0.605 45.664 45.100 -0.068 0.000 0.676 247 G HN 0.833 nan 8.290 nan 0.000 0.528 248 T N -1.916 112.555 114.554 -0.139 0.000 2.936 248 T HA 0.765 5.117 4.350 0.003 0.000 0.282 248 T C 1.052 175.628 174.700 -0.207 0.000 1.003 248 T CA 0.244 62.212 62.100 -0.219 0.000 1.005 248 T CB 2.122 70.808 68.868 -0.304 0.000 1.097 248 T HN 1.306 nan 8.240 nan 0.000 0.532 249 G N -1.318 107.323 108.800 -0.265 0.000 2.563 249 G HA2 0.395 4.357 3.960 0.003 0.000 0.283 249 G HA3 0.395 4.357 3.960 0.003 0.000 0.283 249 G C 0.259 175.008 174.900 -0.252 0.000 1.309 249 G CA -0.441 44.534 45.100 -0.208 0.000 1.022 249 G HN 1.398 nan 8.290 nan 0.000 0.501 250 c N -0.819 117.709 118.600 -0.121 0.000 4.028 250 c HA -0.125 4.447 4.570 0.003 0.000 0.300 250 c C 0.915 175.020 174.090 0.025 0.000 1.399 250 c CA 0.392 56.710 56.329 -0.019 0.000 2.051 250 c CB -2.759 39.638 42.510 -0.188 0.000 1.318 250 c HN 0.765 nan 8.230 nan 0.000 0.696 251 Q N 0.134 119.956 119.800 0.037 0.000 2.260 251 Q HA 0.328 4.670 4.340 0.003 0.000 0.242 251 Q C 1.038 177.121 176.000 0.139 0.000 0.932 251 Q CA -0.367 55.478 55.803 0.068 0.000 0.891 251 Q CB 0.451 29.196 28.738 0.012 0.000 1.222 251 Q HN 0.571 nan 8.270 nan 0.000 0.453 252 N N -0.199 118.585 118.700 0.141 0.000 2.713 252 N HA -0.192 4.550 4.740 0.003 0.000 0.251 252 N C -0.880 174.706 175.510 0.128 0.000 1.117 252 N CA 1.374 54.494 53.050 0.116 0.000 0.770 252 N CB -1.321 37.207 38.487 0.068 0.000 1.137 252 N HN 0.626 nan 8.380 nan 0.000 0.566 253 S N -0.961 114.861 115.700 0.203 0.000 2.632 253 S HA 0.782 5.254 4.470 0.003 0.000 0.289 253 S C -3.091 171.589 174.600 0.134 0.000 1.115 253 S CA -1.291 56.977 58.200 0.114 0.000 0.889 253 S CB 3.785 67.005 63.200 0.034 0.000 1.116 253 S HN -0.080 nan 8.310 nan 0.000 0.486 254 P HA 0.418 nan 4.420 nan 0.000 0.288 254 P C -1.729 175.461 177.300 -0.183 0.000 1.267 254 P CA -0.319 62.795 63.100 0.023 0.000 0.815 254 P CB 0.245 31.937 31.700 -0.013 0.000 0.989 255 Y N 2.140 122.519 120.300 0.132 0.000 2.425 255 Y HA 0.403 4.955 4.550 0.003 0.000 0.344 255 Y C -2.014 173.886 175.900 0.001 0.000 0.969 255 Y CA -2.621 55.511 58.100 0.054 0.000 1.052 255 Y CB 1.563 40.025 38.460 0.003 0.000 1.215 255 Y HN 0.266 nan 8.280 nan 0.000 0.451 256 P HA 0.104 nan 4.420 nan 0.000 0.268 256 P C -0.983 176.325 177.300 0.013 0.000 1.205 256 P CA -0.005 63.116 63.100 0.035 0.000 0.771 256 P CB 0.729 32.438 31.700 0.015 0.000 0.858 257 L N 2.487 123.714 121.223 0.007 0.000 2.362 257 L HA 0.722 5.064 4.340 0.003 0.000 0.275 257 L C -0.682 176.194 176.870 0.010 0.000 0.998 257 L CA -0.168 54.673 54.840 0.001 0.000 0.820 257 L CB 2.113 44.150 42.059 -0.037 0.000 1.270 257 L HN 0.269 nan 8.230 nan 0.000 0.415 258 T N 3.098 117.683 114.554 0.052 0.000 2.952 258 T HA 0.844 5.195 4.350 0.003 0.000 0.305 258 T C -0.533 174.234 174.700 0.112 0.000 1.064 258 T CA 0.041 62.174 62.100 0.055 0.000 1.008 258 T CB 1.455 70.342 68.868 0.032 0.000 1.078 258 T HN 0.951 nan 8.240 nan 0.000 0.459 259 G N 2.924 111.783 108.800 0.099 0.000 2.682 259 G HA2 0.707 4.669 3.960 0.003 0.000 0.303 259 G HA3 0.707 4.669 3.960 0.003 0.000 0.303 259 G C -1.897 173.061 174.900 0.096 0.000 1.341 259 G CA -0.772 44.409 45.100 0.136 0.000 0.784 259 G HN 0.642 nan 8.290 nan 0.000 0.497 260 R N -0.170 120.395 120.500 0.108 0.000 2.621 260 R HA 0.596 4.938 4.340 0.003 0.000 0.292 260 R C -0.509 175.854 176.300 0.104 0.000 0.969 260 R CA -0.647 55.509 56.100 0.093 0.000 0.887 260 R CB 1.544 31.893 30.300 0.082 0.000 1.180 260 R HN 0.884 nan 8.270 nan 0.000 0.450 261 V N 0.271 120.240 119.914 0.091 0.000 2.483 261 V HA 0.597 4.719 4.120 0.003 0.000 0.295 261 V C -0.228 175.933 176.094 0.113 0.000 1.035 261 V CA -0.809 61.550 62.300 0.098 0.000 0.896 261 V CB 1.792 33.654 31.823 0.065 0.000 0.986 261 V HN 0.643 nan 8.190 nan 0.000 0.447 262 N N 3.153 121.949 118.700 0.160 0.000 2.573 262 N HA 0.594 5.336 4.740 0.003 0.000 0.262 262 N C 0.493 176.152 175.510 0.248 0.000 1.029 262 N CA 0.970 54.120 53.050 0.167 0.000 0.882 262 N CB 1.375 39.940 38.487 0.130 0.000 1.204 262 N HN 1.452 nan 8.380 nan 0.000 0.519 263 G N 2.184 111.084 108.800 0.166 0.000 2.602 263 G HA2 -0.356 3.605 3.960 0.003 0.000 0.310 263 G HA3 -0.356 3.605 3.960 0.003 0.000 0.310 263 G C 0.762 175.739 174.900 0.128 0.000 1.183 263 G CA 0.735 45.932 45.100 0.160 0.000 0.979 263 G HN 0.579 nan 8.290 nan 0.000 0.545 264 T N 1.046 115.661 114.554 0.103 0.000 3.188 264 T HA 0.553 4.904 4.350 0.003 0.000 0.250 264 T C -0.018 174.508 174.700 -0.290 0.000 1.077 264 T CA 0.276 62.309 62.100 -0.111 0.000 0.967 264 T CB -0.495 68.251 68.868 -0.205 0.000 1.006 264 T HN 0.319 nan 8.240 nan 0.000 0.552 265 F N 0.977 120.985 119.950 0.095 0.000 2.458 265 F HA 0.703 5.232 4.527 0.003 0.000 0.330 265 F C 0.018 175.872 175.800 0.090 0.000 1.082 265 F CA -1.548 56.524 58.000 0.120 0.000 0.995 265 F CB 1.302 40.363 39.000 0.102 0.000 1.170 265 F HN -0.057 nan 8.300 nan 0.000 0.478 266 I N 1.129 121.852 120.570 0.254 0.000 2.913 266 I HA 0.808 4.980 4.170 0.003 0.000 0.302 266 I C -1.716 174.521 176.117 0.200 0.000 1.246 266 I CA -0.685 60.725 61.300 0.184 0.000 1.010 266 I CB 1.979 40.048 38.000 0.115 0.000 1.259 266 I HN 0.679 nan 8.210 nan 0.000 0.434 267 A N 6.212 129.145 122.820 0.189 0.000 2.429 267 A HA 0.730 5.052 4.320 0.003 0.000 0.289 267 A C -1.473 176.227 177.584 0.192 0.000 1.043 267 A CA -0.354 51.763 52.037 0.134 0.000 0.722 267 A CB 0.773 19.832 19.000 0.098 0.000 1.243 267 A HN 0.664 nan 8.150 nan 0.000 0.415 268 F N 0.344 120.368 119.950 0.123 0.000 2.588 268 F HA 0.917 5.446 4.527 0.003 0.000 0.314 268 F C -0.173 175.753 175.800 0.211 0.000 1.069 268 F CA -0.913 57.137 58.000 0.085 0.000 0.931 268 F CB 1.833 40.803 39.000 -0.050 0.000 1.260 268 F HN 0.315 nan 8.300 nan 0.000 0.465 269 S N 1.146 117.011 115.700 0.275 0.000 2.542 269 S HA 0.849 5.321 4.470 0.003 0.000 0.293 269 S C -1.283 173.387 174.600 0.117 0.000 1.089 269 S CA -0.811 57.489 58.200 0.167 0.000 0.961 269 S CB 2.051 65.286 63.200 0.059 0.000 1.062 269 S HN 0.645 nan 8.310 nan 0.000 0.483 270 V N 1.239 121.137 119.914 -0.027 0.000 2.668 270 V HA 0.735 4.857 4.120 0.003 0.000 0.304 270 V C 0.228 175.969 176.094 -0.588 0.000 1.071 270 V CA -0.621 61.471 62.300 -0.348 0.000 0.894 270 V CB 2.015 33.449 31.823 -0.648 0.000 1.008 270 V HN 1.043 nan 8.190 nan 0.000 0.425 271 G N 2.216 110.749 108.800 -0.446 0.000 2.372 271 G HA2 0.508 4.470 3.960 0.003 0.000 0.323 271 G HA3 0.508 4.470 3.960 0.003 0.000 0.323 271 G C -0.932 173.769 174.900 -0.332 0.000 1.152 271 G CA -0.528 44.373 45.100 -0.333 0.000 0.906 271 G HN 0.771 nan 8.290 nan 0.000 0.460 272 W N 2.316 123.593 121.300 -0.038 0.000 1.518 272 W HA 0.356 5.018 4.660 0.003 0.000 0.426 272 W C 0.521 177.111 176.519 0.118 0.000 0.675 272 W CA -0.700 56.543 57.345 -0.169 0.000 1.936 272 W CB 0.184 29.473 29.460 -0.285 0.000 1.749 272 W HN 0.417 nan 8.180 nan 0.000 0.247 273 N N 2.308 121.302 118.700 0.490 0.000 2.425 273 N HA 0.162 4.904 4.740 0.003 0.000 0.289 273 N C -0.363 175.327 175.510 0.301 0.000 1.074 273 N CA -0.464 52.830 53.050 0.407 0.000 0.905 273 N CB 1.059 39.669 38.487 0.204 0.000 1.586 273 N HN 0.133 nan 8.380 nan 0.000 0.490 274 N N 1.251 120.035 118.700 0.140 0.000 2.127 274 N HA 0.042 4.784 4.740 0.003 0.000 0.229 274 N C -0.165 175.305 175.510 -0.067 0.000 1.374 274 N CA 0.582 53.573 53.050 -0.098 0.000 0.763 274 N CB -0.525 37.642 38.487 -0.533 0.000 1.269 274 N HN 0.638 nan 8.380 nan 0.000 0.516 275 S N -2.127 113.578 115.700 0.007 0.000 2.206 275 S HA -0.307 4.165 4.470 0.003 0.000 0.241 275 S C 1.139 175.741 174.600 0.003 0.000 1.163 275 S CA 1.925 60.128 58.200 0.005 0.000 1.532 275 S CB -2.416 60.777 63.200 -0.012 0.000 1.946 275 S HN 0.323 nan 8.310 nan 0.000 0.590 276 T N 1.458 116.003 114.554 -0.014 0.000 2.755 276 T HA 0.273 4.625 4.350 0.003 0.000 0.251 276 T C 0.653 175.390 174.700 0.062 0.000 1.044 276 T CA 1.260 63.366 62.100 0.010 0.000 1.154 276 T CB -0.153 68.705 68.868 -0.015 0.000 0.866 276 T HN 0.765 nan 8.240 nan 0.000 0.416 277 E N 1.022 121.295 120.200 0.121 0.000 2.290 277 E HA 0.362 4.714 4.350 0.003 0.000 0.274 277 E C -1.736 175.021 176.600 0.261 0.000 0.889 277 E CA -0.623 55.886 56.400 0.182 0.000 0.760 277 E CB 1.199 31.026 29.700 0.212 0.000 1.206 277 E HN 0.010 nan 8.360 nan 0.000 0.419 278 N N 3.436 122.245 118.700 0.182 0.000 2.469 278 N HA 0.196 4.938 4.740 0.003 0.000 0.253 278 N C -0.459 175.136 175.510 0.142 0.000 0.970 278 N CA -0.464 52.698 53.050 0.186 0.000 0.940 278 N CB 0.779 39.346 38.487 0.134 0.000 1.128 278 N HN 0.437 nan 8.380 nan 0.000 0.503 279 c N 2.253 120.948 118.600 0.157 0.000 2.697 279 c HA 0.294 4.866 4.570 0.003 0.000 0.267 279 c C 1.037 175.188 174.090 0.102 0.000 1.278 279 c CA -0.260 56.117 56.329 0.081 0.000 1.708 279 c CB -2.079 40.421 42.510 -0.017 0.000 1.860 279 c HN 0.922 nan 8.230 nan 0.000 0.589 280 N N 1.237 120.018 118.700 0.135 0.000 2.727 280 N HA -0.184 4.558 4.740 0.003 0.000 0.251 280 N C -0.362 175.234 175.510 0.143 0.000 1.040 280 N CA 0.645 53.767 53.050 0.120 0.000 0.712 280 N CB -0.643 37.898 38.487 0.089 0.000 0.912 280 N HN 0.731 nan 8.380 nan 0.000 0.545 281 S N -1.191 114.630 115.700 0.202 0.000 2.588 281 S HA 0.880 5.352 4.470 0.003 0.000 0.269 281 S C -1.039 173.760 174.600 0.331 0.000 1.157 281 S CA -0.234 58.120 58.200 0.257 0.000 0.824 281 S CB 2.347 65.705 63.200 0.263 0.000 1.126 281 S HN 0.760 nan 8.310 nan 0.000 0.464 282 A N 0.657 123.632 122.820 0.258 0.000 2.539 282 A HA 0.897 5.219 4.320 0.003 0.000 0.296 282 A C -0.648 176.986 177.584 0.084 0.000 1.073 282 A CA -0.785 51.298 52.037 0.077 0.000 0.700 282 A CB 1.691 20.671 19.000 -0.033 0.000 1.296 282 A HN 0.952 nan 8.150 nan 0.000 0.405 283 T N 0.498 115.006 114.554 -0.078 0.000 2.863 283 T HA 0.701 5.053 4.350 0.003 0.000 0.285 283 T C 0.009 174.518 174.700 -0.319 0.000 1.009 283 T CA -0.097 61.850 62.100 -0.255 0.000 0.989 283 T CB 1.883 70.448 68.868 -0.504 0.000 1.004 283 T HN 1.274 nan 8.240 nan 0.000 0.455 284 G N 1.470 110.061 108.800 -0.348 0.000 2.557 284 G HA2 0.559 4.521 3.960 0.003 0.000 0.310 284 G HA3 0.559 4.521 3.960 0.003 0.000 0.310 284 G C -0.969 173.743 174.900 -0.313 0.000 1.328 284 G CA -0.655 44.319 45.100 -0.210 0.000 0.945 284 G HN 0.600 nan 8.290 nan 0.000 0.494 285 W N 2.044 123.063 121.300 -0.469 0.000 2.390 285 W HA 0.436 5.097 4.660 0.002 0.000 0.312 285 W C -0.445 175.868 176.519 -0.343 0.000 1.123 285 W CA -0.477 56.586 57.345 -0.469 0.000 1.202 285 W CB 2.361 31.135 29.460 -1.144 0.000 1.251 285 W HN 0.286 nan 8.180 nan 0.000 0.511 286 T N 2.068 116.665 114.554 0.071 0.000 2.812 286 T HA 0.699 5.051 4.350 0.003 0.000 0.282 286 T C 0.292 175.087 174.700 0.159 0.000 0.990 286 T CA -0.338 61.823 62.100 0.101 0.000 0.960 286 T CB 2.111 71.031 68.868 0.087 0.000 0.948 286 T HN 0.658 nan 8.240 nan 0.000 0.438 287 G N 1.614 110.528 108.800 0.190 0.000 2.604 287 G HA2 0.660 4.622 3.960 0.003 0.000 0.242 287 G HA3 0.660 4.622 3.960 0.003 0.000 0.242 287 G C -2.119 172.908 174.900 0.212 0.000 1.208 287 G CA -0.771 44.429 45.100 0.166 0.000 0.912 287 G HN 0.862 nan 8.290 nan 0.000 0.502 288 Y N -2.014 118.294 120.300 0.014 0.000 2.565 288 Y HA 0.782 5.333 4.550 0.002 0.000 0.330 288 Y C -0.284 175.534 175.900 -0.137 0.000 1.150 288 Y CA -1.163 56.819 58.100 -0.198 0.000 1.055 288 Y CB 0.913 39.104 38.460 -0.448 0.000 1.337 288 Y HN 1.120 nan 8.280 nan 0.000 0.457 289 A N 3.312 126.127 122.820 -0.008 0.000 2.327 289 A HA 0.693 5.015 4.320 0.003 0.000 0.283 289 A C -0.734 176.935 177.584 0.142 0.000 1.127 289 A CA -0.337 51.711 52.037 0.018 0.000 0.810 289 A CB 0.660 19.654 19.000 -0.010 0.000 1.066 289 A HN 0.887 nan 8.150 nan 0.000 0.492 290 Q N 0.582 120.470 119.800 0.147 0.000 2.281 290 Q HA 0.504 4.846 4.340 0.003 0.000 0.263 290 Q C -1.384 174.688 176.000 0.120 0.000 0.989 290 Q CA -0.785 55.112 55.803 0.157 0.000 0.852 290 Q CB 1.566 30.464 28.738 0.267 0.000 1.337 290 Q HN 0.696 nan 8.270 nan 0.000 0.418 291 V N 3.688 123.655 119.914 0.088 0.000 2.370 291 V HA 0.152 4.274 4.120 0.003 0.000 0.257 291 V C -0.419 175.717 176.094 0.070 0.000 1.064 291 V CA -0.062 62.283 62.300 0.074 0.000 0.975 291 V CB 0.312 32.164 31.823 0.049 0.000 1.067 291 V HN 0.914 nan 8.190 nan 0.000 0.485 292 N N 5.785 124.532 118.700 0.078 0.000 2.406 292 N HA 0.338 5.080 4.740 0.003 0.000 0.251 292 N C 1.050 176.592 175.510 0.054 0.000 1.069 292 N CA 0.656 53.748 53.050 0.070 0.000 0.947 292 N CB 1.101 39.635 38.487 0.079 0.000 1.111 292 N HN 0.967 nan 8.380 nan 0.000 0.497 293 G N 4.635 113.462 108.800 0.044 0.000 2.793 293 G HA2 -0.419 3.543 3.960 0.003 0.000 0.334 293 G HA3 -0.419 3.543 3.960 0.003 0.000 0.334 293 G C 0.752 175.670 174.900 0.031 0.000 1.186 293 G CA 0.744 45.864 45.100 0.034 0.000 0.960 293 G HN 0.622 nan 8.290 nan 0.000 0.562 294 N N 0.992 119.710 118.700 0.030 0.000 2.210 294 N HA 0.088 4.830 4.740 0.003 0.000 0.203 294 N C 0.649 176.176 175.510 0.028 0.000 1.175 294 N CA 0.486 53.550 53.050 0.025 0.000 0.894 294 N CB -0.101 38.398 38.487 0.019 0.000 1.041 294 N HN 0.445 nan 8.380 nan 0.000 0.506 295 N N 0.067 118.791 118.700 0.039 0.000 2.381 295 N HA 0.082 4.824 4.740 0.003 0.000 0.254 295 N C -0.697 174.851 175.510 0.064 0.000 1.264 295 N CA 0.346 53.427 53.050 0.051 0.000 0.942 295 N CB 0.828 39.353 38.487 0.063 0.000 1.190 295 N HN 0.151 nan 8.380 nan 0.000 0.495 296 T N -1.739 112.864 114.554 0.082 0.000 2.812 296 T HA 0.551 4.903 4.350 0.003 0.000 0.282 296 T C -0.689 174.152 174.700 0.235 0.000 0.990 296 T CA -0.878 61.299 62.100 0.128 0.000 0.960 296 T CB 0.820 69.747 68.868 0.099 0.000 0.948 296 T HN 0.565 nan 8.240 nan 0.000 0.438 297 E N 3.484 123.820 120.200 0.226 0.000 2.288 297 E HA 0.578 4.930 4.350 0.003 0.000 0.268 297 E C -1.088 175.617 176.600 0.174 0.000 0.885 297 E CA -1.316 55.243 56.400 0.265 0.000 0.767 297 E CB 1.963 31.773 29.700 0.184 0.000 1.220 297 E HN 0.664 nan 8.360 nan 0.000 0.427 298 I N 2.759 123.433 120.570 0.173 0.000 2.310 298 I HA 0.155 4.327 4.170 0.003 0.000 0.287 298 I C -0.476 175.663 176.117 0.037 0.000 1.073 298 I CA -1.072 60.229 61.300 0.001 0.000 1.216 298 I CB 1.237 39.129 38.000 -0.179 0.000 1.415 298 I HN 0.345 nan 8.210 nan 0.000 0.480 299 V N 5.577 125.333 119.914 -0.263 0.000 2.439 299 V HA 0.164 4.285 4.120 0.003 0.000 0.271 299 V C 0.709 176.638 176.094 -0.274 0.000 1.040 299 V CA 0.097 62.197 62.300 -0.333 0.000 1.002 299 V CB 0.658 32.084 31.823 -0.661 0.000 1.000 299 V HN 0.844 nan 8.190 nan 0.000 0.477 300 T N 1.757 116.351 114.554 0.067 0.000 2.893 300 T HA 0.613 4.965 4.350 0.003 0.000 0.293 300 T C -0.278 174.548 174.700 0.210 0.000 1.027 300 T CA -0.591 61.641 62.100 0.219 0.000 0.988 300 T CB 1.888 71.080 68.868 0.541 0.000 1.043 300 T HN 0.436 nan 8.240 nan 0.000 0.461 301 S N 2.345 118.122 115.700 0.129 0.000 2.713 301 S HA 0.851 5.323 4.470 0.003 0.000 0.283 301 S C -0.795 173.836 174.600 0.051 0.000 1.161 301 S CA -0.909 57.285 58.200 -0.010 0.000 0.999 301 S CB 0.459 63.629 63.200 -0.049 0.000 1.039 301 S HN 0.865 nan 8.310 nan 0.000 0.548 302 W N 0.244 121.455 121.300 -0.149 0.000 3.146 302 W HA 0.529 5.191 4.660 0.003 0.000 0.319 302 W C -1.911 174.443 176.519 -0.275 0.000 1.258 302 W CA -0.769 56.354 57.345 -0.370 0.000 1.189 302 W CB 0.867 29.836 29.460 -0.818 0.000 1.412 302 W HN 0.381 nan 8.180 nan 0.000 0.567 303 N N 2.344 121.117 118.700 0.122 0.000 2.346 303 N HA 0.415 5.157 4.740 0.003 0.000 0.289 303 N C -1.658 173.937 175.510 0.141 0.000 1.027 303 N CA -0.570 52.565 53.050 0.142 0.000 0.864 303 N CB 2.792 41.292 38.487 0.021 0.000 1.370 303 N HN 0.457 nan 8.380 nan 0.000 0.481 304 L N 2.136 123.519 121.223 0.266 0.000 2.272 304 L HA 0.709 5.051 4.340 0.003 0.000 0.289 304 L C -0.425 176.599 176.870 0.256 0.000 1.032 304 L CA -0.707 54.242 54.840 0.181 0.000 0.810 304 L CB 0.818 42.961 42.059 0.141 0.000 1.205 304 L HN 0.600 nan 8.230 nan 0.000 0.422 305 A N 5.484 128.413 122.820 0.182 0.000 2.292 305 A HA 0.747 5.069 4.320 0.003 0.000 0.319 305 A C -1.425 176.276 177.584 0.195 0.000 1.206 305 A CA -0.321 51.784 52.037 0.113 0.000 0.835 305 A CB 0.430 19.447 19.000 0.028 0.000 1.164 305 A HN 0.868 nan 8.150 nan 0.000 0.505 306 Y N -0.785 119.527 120.300 0.020 0.000 2.638 306 Y HA 0.661 5.213 4.550 0.003 0.000 0.335 306 Y C -0.585 175.321 175.900 0.010 0.000 1.155 306 Y CA -1.401 56.708 58.100 0.015 0.000 1.046 306 Y CB 0.986 39.441 38.460 -0.008 0.000 1.303 306 Y HN 0.595 nan 8.280 nan 0.000 0.460 307 E N 1.699 121.970 120.200 0.118 0.000 2.003 307 E HA 0.474 4.826 4.350 0.003 0.000 0.279 307 E C 0.178 176.860 176.600 0.137 0.000 1.132 307 E CA 0.108 56.531 56.400 0.038 0.000 0.888 307 E CB 0.174 29.912 29.700 0.063 0.000 1.056 307 E HN 0.976 nan 8.360 nan 0.000 0.399 308 G N 2.330 111.115 108.800 -0.025 0.000 2.588 308 G HA2 0.337 4.299 3.960 0.003 0.000 0.281 308 G HA3 0.337 4.299 3.960 0.003 0.000 0.281 308 G C 0.869 175.818 174.900 0.080 0.000 1.236 308 G CA -0.402 44.776 45.100 0.131 0.000 0.969 308 G HN 0.627 nan 8.290 nan 0.000 0.504 309 G N -0.891 107.965 108.800 0.095 0.000 2.471 309 G HA2 0.042 4.004 3.960 0.003 0.000 0.219 309 G HA3 0.042 4.004 3.960 0.003 0.000 0.219 309 G C 1.128 176.043 174.900 0.025 0.000 1.125 309 G CA 1.466 46.598 45.100 0.053 0.000 0.775 309 G HN 1.246 nan 8.290 nan 0.000 0.548 310 S N -0.954 114.753 115.700 0.012 0.000 2.422 310 S HA 0.592 5.064 4.470 0.003 0.000 0.226 310 S C 0.321 174.907 174.600 -0.022 0.000 1.242 310 S CA 0.294 58.492 58.200 -0.003 0.000 1.231 310 S CB 0.462 63.661 63.200 -0.001 0.000 1.067 310 S HN 1.565 nan 8.310 nan 0.000 0.462 311 G N 2.054 110.837 108.800 -0.028 0.000 2.555 311 G HA2 0.061 4.023 3.960 0.003 0.000 0.686 311 G HA3 0.061 4.023 3.960 0.003 0.000 0.686 311 G C -3.310 171.532 174.900 -0.097 0.000 1.275 311 G CA -0.838 44.233 45.100 -0.050 0.000 0.871 311 G HN 0.354 nan 8.290 nan 0.000 0.603 312 P HA 0.433 nan 4.420 nan 0.000 0.267 312 P C 0.204 177.335 177.300 -0.281 0.000 1.201 312 P CA 1.124 64.111 63.100 -0.188 0.000 0.775 312 P CB 1.009 32.636 31.700 -0.121 0.000 0.854 313 A N 1.814 124.330 122.820 -0.507 0.000 2.581 313 A HA 0.778 5.100 4.320 0.003 0.000 0.290 313 A C -1.392 175.884 177.584 -0.514 0.000 1.119 313 A CA -0.643 51.089 52.037 -0.509 0.000 0.670 313 A CB 1.080 19.748 19.000 -0.554 0.000 1.280 313 A HN 0.390 nan 8.150 nan 0.000 0.425 314 I N 1.405 121.849 120.570 -0.210 0.000 2.503 314 I HA 0.309 4.481 4.170 0.003 0.000 0.282 314 I C -0.047 176.138 176.117 0.112 0.000 1.059 314 I CA -0.267 61.027 61.300 -0.010 0.000 1.081 314 I CB 1.805 39.795 38.000 -0.017 0.000 1.210 314 I HN 0.933 nan 8.210 nan 0.000 0.450 315 E N 6.627 127.006 120.200 0.298 0.000 2.280 315 E HA 0.643 4.995 4.350 0.003 0.000 0.261 315 E C -1.119 175.551 176.600 0.117 0.000 1.088 315 E CA -0.669 55.860 56.400 0.214 0.000 0.915 315 E CB 1.473 31.339 29.700 0.276 0.000 1.141 315 E HN 0.576 nan 8.360 nan 0.000 0.433 316 Q N -0.308 119.437 119.800 -0.093 0.000 2.451 316 Q HA 0.740 5.082 4.340 0.003 0.000 0.281 316 Q C -0.701 174.750 176.000 -0.916 0.000 1.099 316 Q CA -1.077 54.487 55.803 -0.398 0.000 0.806 316 Q CB 2.500 31.076 28.738 -0.269 0.000 1.419 316 Q HN 0.812 nan 8.270 nan 0.000 0.427 317 G N 0.223 108.097 108.800 -1.544 0.000 2.488 317 G HA2 0.486 4.448 3.960 0.003 0.000 0.301 317 G HA3 0.486 4.448 3.960 0.003 0.000 0.301 317 G C -1.991 172.063 174.900 -1.409 0.000 1.339 317 G CA -0.693 43.414 45.100 -1.655 0.000 0.803 317 G HN 0.423 nan 8.290 nan 0.000 0.482 318 Q N -0.163 119.224 119.800 -0.688 0.000 2.359 318 Q HA 0.606 4.948 4.340 0.003 0.000 0.274 318 Q C -1.782 174.339 176.000 0.202 0.000 1.074 318 Q CA -0.981 54.690 55.803 -0.219 0.000 0.810 318 Q CB 3.086 31.760 28.738 -0.107 0.000 1.342 318 Q HN 0.406 nan 8.270 nan 0.000 0.427 319 D N 0.514 121.137 120.400 0.372 0.000 2.450 319 D HA 0.659 5.301 4.640 0.003 0.000 0.238 319 D C -0.889 175.448 176.300 0.062 0.000 1.020 319 D CA -0.388 53.761 54.000 0.248 0.000 1.010 319 D CB 2.340 43.327 40.800 0.313 0.000 1.342 319 D HN 0.388 nan 8.370 nan 0.000 0.530 320 T N 0.549 115.004 114.554 -0.165 0.000 3.032 320 T HA 0.482 4.834 4.350 0.003 0.000 0.312 320 T C -1.093 173.497 174.700 -0.183 0.000 1.078 320 T CA -0.503 61.562 62.100 -0.058 0.000 1.028 320 T CB 0.536 69.416 68.868 0.021 0.000 1.091 320 T HN 0.074 nan 8.240 nan 0.000 0.457 321 F N 2.182 122.233 119.950 0.169 0.000 2.469 321 F HA 0.574 5.104 4.527 0.004 0.000 0.332 321 F C 0.523 176.529 175.800 0.342 0.000 1.103 321 F CA -1.055 57.090 58.000 0.242 0.000 0.979 321 F CB 1.546 40.697 39.000 0.252 0.000 1.137 321 F HN 0.212 nan 8.300 nan 0.000 0.463 322 Q N 1.447 121.505 119.800 0.429 0.000 2.301 322 Q HA 0.243 4.585 4.340 0.003 0.000 0.267 322 Q C -0.895 175.225 176.000 0.199 0.000 1.035 322 Q CA -1.032 54.952 55.803 0.301 0.000 0.856 322 Q CB 2.252 31.078 28.738 0.147 0.000 1.337 322 Q HN 0.623 nan 8.270 nan 0.000 0.450 323 Y N 1.024 121.178 120.300 -0.243 0.000 2.788 323 Y HA -0.028 4.523 4.550 0.003 0.000 0.341 323 Y C -0.029 175.690 175.900 -0.302 0.000 1.258 323 Y CA 0.284 58.032 58.100 -0.587 0.000 1.503 323 Y CB 0.366 38.498 38.460 -0.546 0.000 1.325 323 Y HN 0.354 nan 8.280 nan 0.000 0.614 324 V N 0.000 119.484 119.914 -0.716 0.000 2.409 324 V HA 0.000 4.122 4.120 0.003 0.000 0.244 324 V CA 0.000 62.001 62.300 -0.499 0.000 1.235 324 V CB 0.000 31.615 31.823 -0.347 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556