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 1u3h_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVRQSPQSLT VWEGETAILN cSYENSAFDY FPWYQQFPGE GPALLISILS DATA SEQUENCE VSDKKEDGXR FTIFFNKREK KLSLHIADSQ PGDSATYFcA ASXXXXANSG DATA SEQUENCE TYQRFGTGTK LQVVP 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.143 176.000 0.238 0.000 1.003 2 Q CA 0.000 55.939 55.803 0.227 0.000 1.022 2 Q CB 0.000 28.825 28.738 0.146 0.000 1.108 3 V N 2.118 122.104 119.914 0.121 0.000 2.628 3 V HA 0.718 4.839 4.120 0.002 0.000 0.306 3 V C -0.740 175.401 176.094 0.078 0.000 1.045 3 V CA -0.674 61.678 62.300 0.087 0.000 0.905 3 V CB 1.881 33.676 31.823 -0.047 0.000 0.997 3 V HN 0.711 nan 8.190 nan 0.000 0.436 4 R N 2.944 123.496 120.500 0.085 0.000 2.628 4 R HA 0.608 4.949 4.340 0.002 0.000 0.288 4 R C -1.237 175.104 176.300 0.069 0.000 0.980 4 R CA -0.731 55.412 56.100 0.071 0.000 0.891 4 R CB 2.407 32.747 30.300 0.066 0.000 1.188 4 R HN 0.670 nan 8.270 nan 0.000 0.450 5 Q N 1.188 121.033 119.800 0.075 0.000 2.381 5 Q HA 0.163 4.505 4.340 0.002 0.000 0.263 5 Q C 0.449 176.504 176.000 0.091 0.000 1.030 5 Q CA -0.288 55.573 55.803 0.096 0.000 0.772 5 Q CB 2.198 31.003 28.738 0.112 0.000 1.232 5 Q HN 0.711 nan 8.270 nan 0.000 0.476 6 S N 3.881 119.634 115.700 0.087 0.000 2.377 6 S HA -0.086 4.386 4.470 0.002 0.000 0.224 6 S C -1.323 173.311 174.600 0.056 0.000 1.042 6 S CA 1.053 59.291 58.200 0.063 0.000 1.086 6 S CB -0.599 62.633 63.200 0.054 0.000 0.995 6 S HN 0.469 nan 8.310 nan 0.000 0.428 7 P HA 0.105 nan 4.420 nan 0.000 0.263 7 P C 0.376 177.706 177.300 0.050 0.000 1.345 7 P CA -0.072 63.057 63.100 0.048 0.000 1.119 7 P CB 0.341 32.074 31.700 0.054 0.000 1.363 8 Q N 1.027 120.849 119.800 0.037 0.000 2.248 8 Q HA -0.112 4.230 4.340 0.002 0.000 0.208 8 Q C 0.432 176.448 176.000 0.028 0.000 0.984 8 Q CA 1.295 57.120 55.803 0.036 0.000 0.875 8 Q CB -0.283 28.471 28.738 0.027 0.000 0.910 8 Q HN 0.357 nan 8.270 nan 0.000 0.433 9 S N -0.965 114.747 115.700 0.019 0.000 2.556 9 S HA 0.569 5.040 4.470 0.002 0.000 0.280 9 S C -2.313 172.288 174.600 0.001 0.000 1.141 9 S CA -0.831 57.375 58.200 0.009 0.000 0.883 9 S CB 1.095 64.298 63.200 0.004 0.000 1.103 9 S HN 0.229 nan 8.310 nan 0.000 0.453 10 L N 3.004 124.225 121.223 -0.002 0.000 2.482 10 L HA 0.833 5.175 4.340 0.002 0.000 0.263 10 L C -1.139 175.713 176.870 -0.030 0.000 0.957 10 L CA 0.228 55.056 54.840 -0.020 0.000 0.836 10 L CB 2.319 44.373 42.059 -0.009 0.000 1.324 10 L HN 0.673 nan 8.230 nan 0.000 0.406 11 T N 3.627 118.139 114.554 -0.071 0.000 2.879 11 T HA 0.811 5.162 4.350 0.002 0.000 0.290 11 T C -1.229 173.348 174.700 -0.205 0.000 0.993 11 T CA -0.465 61.583 62.100 -0.087 0.000 0.975 11 T CB 1.653 70.484 68.868 -0.062 0.000 0.981 11 T HN 0.388 nan 8.240 nan 0.000 0.439 12 V N 2.539 122.343 119.914 -0.184 0.000 2.971 12 V HA 0.497 4.619 4.120 0.002 0.000 0.309 12 V C -1.078 174.931 176.094 -0.140 0.000 1.130 12 V CA -1.229 60.890 62.300 -0.303 0.000 0.964 12 V CB 2.308 34.026 31.823 -0.174 0.000 1.029 12 V HN 0.801 nan 8.190 nan 0.000 0.427 13 W N 1.800 123.104 121.300 0.007 0.000 2.311 13 W HA 0.364 5.023 4.660 -0.001 0.000 0.310 13 W C 0.738 177.261 176.519 0.007 0.000 1.274 13 W CA -0.848 56.501 57.345 0.007 0.000 1.215 13 W CB 0.048 29.510 29.460 0.002 0.000 1.227 13 W HN 0.850 nan 8.180 nan 0.000 0.523 14 E N 1.271 121.607 120.200 0.227 0.000 3.311 14 E HA 0.003 4.355 4.350 0.002 0.000 0.264 14 E C 1.277 177.943 176.600 0.109 0.000 0.875 14 E CA 1.878 58.357 56.400 0.132 0.000 0.969 14 E CB -0.040 29.721 29.700 0.101 0.000 0.910 14 E HN 0.781 nan 8.360 nan 0.000 0.548 15 G N 3.467 112.310 108.800 0.070 0.000 2.284 15 G HA2 -0.258 3.704 3.960 0.002 0.000 0.216 15 G HA3 -0.258 3.704 3.960 0.002 0.000 0.216 15 G C 0.260 175.180 174.900 0.034 0.000 1.009 15 G CA 0.198 45.326 45.100 0.048 0.000 0.625 15 G HN 0.611 nan 8.290 nan 0.000 0.501 16 E N 0.217 120.442 120.200 0.041 0.000 3.638 16 E HA 0.521 4.873 4.350 0.002 0.000 0.289 16 E C -0.243 176.342 176.600 -0.025 0.000 1.464 16 E CA 0.310 56.714 56.400 0.007 0.000 1.396 16 E CB 0.241 29.937 29.700 -0.007 0.000 1.303 16 E HN 0.127 nan 8.360 nan 0.000 0.785 17 T N 0.687 115.205 114.554 -0.060 0.000 2.833 17 T HA 0.457 4.808 4.350 0.002 0.000 0.297 17 T C -0.783 173.845 174.700 -0.120 0.000 1.015 17 T CA -0.637 61.410 62.100 -0.088 0.000 0.963 17 T CB 1.182 69.980 68.868 -0.116 0.000 0.955 17 T HN 0.474 nan 8.240 nan 0.000 0.449 18 A N 4.624 127.393 122.820 -0.085 0.000 2.302 18 A HA 0.673 4.995 4.320 0.002 0.000 0.295 18 A C -0.011 177.492 177.584 -0.134 0.000 1.235 18 A CA -0.520 51.468 52.037 -0.081 0.000 0.876 18 A CB -0.177 18.825 19.000 0.003 0.000 1.133 18 A HN 0.891 nan 8.150 nan 0.000 0.533 19 I N 3.760 124.214 120.570 -0.192 0.000 2.354 19 I HA 0.318 4.490 4.170 0.002 0.000 0.292 19 I C -0.438 175.627 176.117 -0.086 0.000 0.989 19 I CA -0.217 60.931 61.300 -0.253 0.000 1.188 19 I CB 1.321 39.058 38.000 -0.437 0.000 1.342 19 I HN 0.503 nan 8.210 nan 0.000 0.457 20 L N 6.400 127.613 121.223 -0.017 0.000 2.330 20 L HA 0.572 4.913 4.340 0.002 0.000 0.271 20 L C -0.371 176.601 176.870 0.169 0.000 1.013 20 L CA -0.846 54.047 54.840 0.088 0.000 0.816 20 L CB 1.641 43.778 42.059 0.130 0.000 1.287 20 L HN 0.574 nan 8.230 nan 0.000 0.435 21 N N 0.561 119.394 118.700 0.223 0.000 2.292 21 N HA 0.584 5.326 4.740 0.002 0.000 0.303 21 N C -1.470 174.210 175.510 0.282 0.000 1.140 21 N CA -0.303 52.880 53.050 0.223 0.000 0.788 21 N CB 2.755 41.310 38.487 0.112 0.000 1.361 21 N HN 0.505 nan 8.380 nan 0.000 0.489 22 c N 0.542 119.290 118.600 0.246 0.000 3.170 22 c HA 0.756 5.327 4.570 0.002 0.000 0.319 22 c C -1.107 173.056 174.090 0.122 0.000 1.260 22 c CA -0.231 56.205 56.329 0.178 0.000 1.374 22 c CB 0.870 43.489 42.510 0.182 0.000 1.739 22 c HN 0.904 nan 8.230 nan 0.000 0.479 23 S N 2.601 118.363 115.700 0.103 0.000 2.570 23 S HA 0.905 5.377 4.470 0.002 0.000 0.270 23 S C -1.313 173.367 174.600 0.133 0.000 1.149 23 S CA -0.585 57.629 58.200 0.024 0.000 0.837 23 S CB 1.556 64.731 63.200 -0.041 0.000 1.124 23 S HN 1.756 nan 8.310 nan 0.000 0.465 24 Y N -1.120 119.260 120.300 0.134 0.000 2.670 24 Y HA 0.797 5.348 4.550 0.003 0.000 0.334 24 Y C -0.781 175.245 175.900 0.210 0.000 1.185 24 Y CA -0.965 57.267 58.100 0.221 0.000 1.053 24 Y CB 1.044 39.727 38.460 0.372 0.000 1.298 24 Y HN 0.833 nan 8.280 nan 0.000 0.459 25 E N 0.437 120.858 120.200 0.369 0.000 4.230 25 E HA 0.208 4.560 4.350 0.002 0.000 0.216 25 E C -1.558 175.170 176.600 0.214 0.000 1.132 25 E CA -0.493 56.024 56.400 0.193 0.000 1.404 25 E CB 0.306 30.049 29.700 0.072 0.000 1.183 25 E HN 0.726 nan 8.360 nan 0.000 0.431 26 N N 1.533 120.444 118.700 0.352 0.000 2.690 26 N HA 0.011 4.753 4.740 0.002 0.000 0.255 26 N C 0.491 176.038 175.510 0.063 0.000 1.195 26 N CA -0.055 52.967 53.050 -0.048 0.000 0.790 26 N CB 1.152 39.220 38.487 -0.699 0.000 1.216 26 N HN 0.202 nan 8.380 nan 0.000 0.528 27 S N 1.270 117.057 115.700 0.144 0.000 2.520 27 S HA -0.185 4.286 4.470 0.002 0.000 0.249 27 S C 1.666 176.333 174.600 0.112 0.000 0.983 27 S CA 0.925 59.252 58.200 0.212 0.000 0.958 27 S CB -0.123 63.160 63.200 0.137 0.000 0.750 27 S HN 0.577 nan 8.310 nan 0.000 0.527 28 A N 0.333 123.110 122.820 -0.070 0.000 2.169 28 A HA 0.378 4.699 4.320 0.002 0.000 0.212 28 A C 0.367 177.894 177.584 -0.095 0.000 1.153 28 A CA -0.209 51.761 52.037 -0.112 0.000 0.756 28 A CB -0.499 18.377 19.000 -0.207 0.000 0.813 28 A HN 0.423 nan 8.150 nan 0.000 0.471 29 F N 1.577 121.475 119.950 -0.086 0.000 2.538 29 F HA 0.183 4.712 4.527 0.002 0.000 0.371 29 F C 1.301 176.967 175.800 -0.224 0.000 1.087 29 F CA -0.209 57.597 58.000 -0.323 0.000 1.250 29 F CB 0.714 39.348 39.000 -0.609 0.000 1.110 29 F HN 0.446 nan 8.300 nan 0.000 0.570 30 D N 1.385 121.718 120.400 -0.110 0.000 2.502 30 D HA -0.016 4.626 4.640 0.002 0.000 0.232 30 D C -0.575 175.700 176.300 -0.041 0.000 1.137 30 D CA 0.202 54.203 54.000 0.001 0.000 0.827 30 D CB -0.225 40.587 40.800 0.020 0.000 1.141 30 D HN 0.335 nan 8.370 nan 0.000 0.517 31 Y N 0.879 120.863 120.300 -0.527 0.000 2.391 31 Y HA 0.543 5.094 4.550 0.003 0.000 0.341 31 Y C -2.042 173.415 175.900 -0.739 0.000 0.965 31 Y CA -1.889 55.977 58.100 -0.391 0.000 1.067 31 Y CB 1.292 39.603 38.460 -0.248 0.000 1.199 31 Y HN -0.271 nan 8.280 nan 0.000 0.450 32 F N 7.835 127.353 119.950 -0.719 0.000 2.610 32 F HA 0.495 5.023 4.527 0.003 0.000 0.355 32 F C -2.775 172.639 175.800 -0.644 0.000 1.140 32 F CA -2.324 55.282 58.000 -0.657 0.000 1.037 32 F CB 1.661 40.493 39.000 -0.280 0.000 1.287 32 F HN 0.276 nan 8.300 nan 0.000 0.457 33 P HA 0.274 nan 4.420 nan 0.000 0.301 33 P C -1.391 175.871 177.300 -0.064 0.000 1.337 33 P CA -0.524 62.391 63.100 -0.309 0.000 0.889 33 P CB 1.396 32.878 31.700 -0.364 0.000 1.050 34 W N 2.734 123.979 121.300 -0.092 0.000 2.391 34 W HA 0.389 5.050 4.660 0.002 0.000 0.311 34 W C -0.237 176.302 176.519 0.034 0.000 1.087 34 W CA 0.251 57.622 57.345 0.042 0.000 1.209 34 W CB 0.648 30.076 29.460 -0.054 0.000 1.273 34 W HN 0.301 nan 8.180 nan 0.000 0.482 35 Y N 1.437 121.926 120.300 0.316 0.000 2.420 35 Y HA 0.334 4.885 4.550 0.002 0.000 0.334 35 Y C 0.229 176.295 175.900 0.277 0.000 1.094 35 Y CA -1.292 56.978 58.100 0.283 0.000 1.126 35 Y CB 1.662 40.337 38.460 0.358 0.000 1.217 35 Y HN 0.347 nan 8.280 nan 0.000 0.462 36 Q N 3.044 123.006 119.800 0.270 0.000 2.333 36 Q HA 0.368 4.709 4.340 0.002 0.000 0.268 36 Q C -1.527 174.347 176.000 -0.209 0.000 1.007 36 Q CA -0.843 54.987 55.803 0.045 0.000 0.810 36 Q CB 1.541 30.279 28.738 -0.000 0.000 1.264 36 Q HN 0.774 nan 8.270 nan 0.000 0.452 37 Q N 4.432 124.032 119.800 -0.333 0.000 2.327 37 Q HA 0.367 4.708 4.340 0.002 0.000 0.270 37 Q C -1.648 174.158 176.000 -0.323 0.000 1.022 37 Q CA -0.647 55.005 55.803 -0.251 0.000 0.773 37 Q CB 0.918 29.642 28.738 -0.023 0.000 1.251 37 Q HN 0.583 nan 8.270 nan 0.000 0.457 38 F N 5.025 124.960 119.950 -0.025 0.000 2.385 38 F HA 0.393 4.921 4.527 0.002 0.000 0.336 38 F C -1.677 174.111 175.800 -0.020 0.000 1.100 38 F CA -2.483 55.494 58.000 -0.037 0.000 1.116 38 F CB 0.554 39.548 39.000 -0.009 0.000 1.166 38 F HN 0.445 nan 8.300 nan 0.000 0.511 39 P HA 0.103 nan 4.420 nan 0.000 0.262 39 P C 0.653 178.007 177.300 0.090 0.000 1.182 39 P CA 1.065 64.219 63.100 0.091 0.000 0.761 39 P CB 0.735 32.472 31.700 0.062 0.000 0.795 40 G N 2.646 111.486 108.800 0.066 0.000 2.284 40 G HA2 -0.157 3.805 3.960 0.002 0.000 0.216 40 G HA3 -0.157 3.805 3.960 0.002 0.000 0.216 40 G C -0.091 174.845 174.900 0.061 0.000 1.009 40 G CA -0.136 44.997 45.100 0.055 0.000 0.625 40 G HN 0.600 nan 8.290 nan 0.000 0.501 41 E N -0.125 120.126 120.200 0.085 0.000 2.370 41 E HA 0.593 4.945 4.350 0.002 0.000 0.259 41 E C 0.627 177.268 176.600 0.069 0.000 0.947 41 E CA -0.723 55.727 56.400 0.083 0.000 0.809 41 E CB 1.268 31.040 29.700 0.120 0.000 1.300 41 E HN 0.412 nan 8.360 nan 0.000 0.419 42 G N 0.603 109.439 108.800 0.060 0.000 2.588 42 G HA2 0.386 4.348 3.960 0.002 0.000 0.281 42 G HA3 0.386 4.348 3.960 0.002 0.000 0.281 42 G C -2.430 172.513 174.900 0.071 0.000 1.236 42 G CA -0.883 44.243 45.100 0.044 0.000 0.969 42 G HN 0.187 nan 8.290 nan 0.000 0.504 43 P HA 0.477 nan 4.420 nan 0.000 0.274 43 P C -0.610 176.847 177.300 0.262 0.000 1.246 43 P CA -0.012 63.192 63.100 0.173 0.000 0.795 43 P CB 1.360 33.165 31.700 0.174 0.000 1.006 44 A N 1.352 124.361 122.820 0.315 0.000 2.520 44 A HA 0.520 4.842 4.320 0.002 0.000 0.298 44 A C -1.307 176.330 177.584 0.089 0.000 1.051 44 A CA -0.679 51.502 52.037 0.240 0.000 0.690 44 A CB 0.779 19.847 19.000 0.114 0.000 1.281 44 A HN 0.515 nan 8.150 nan 0.000 0.402 45 L N 2.234 123.351 121.223 -0.176 0.000 2.477 45 L HA 0.270 4.612 4.340 0.002 0.000 0.272 45 L C 0.633 177.391 176.870 -0.186 0.000 1.157 45 L CA 0.239 54.798 54.840 -0.467 0.000 0.889 45 L CB 0.558 42.347 42.059 -0.450 0.000 1.158 45 L HN 0.837 nan 8.230 nan 0.000 0.473 46 L N 6.156 127.282 121.223 -0.163 0.000 2.296 46 L HA 0.462 4.803 4.340 0.002 0.000 0.193 46 L C 0.244 177.040 176.870 -0.122 0.000 1.123 46 L CA 0.935 55.683 54.840 -0.154 0.000 0.805 46 L CB 0.190 42.081 42.059 -0.280 0.000 1.004 46 L HN 0.535 nan 8.230 nan 0.000 0.478 47 I N -0.193 120.317 120.570 -0.101 0.000 2.619 47 I HA 0.322 4.494 4.170 0.002 0.000 0.292 47 I C -1.111 175.035 176.117 0.048 0.000 1.100 47 I CA -0.547 60.731 61.300 -0.037 0.000 1.043 47 I CB 2.162 40.114 38.000 -0.079 0.000 1.239 47 I HN 0.258 nan 8.210 nan 0.000 0.420 48 S N 6.736 122.480 115.700 0.073 0.000 2.542 48 S HA 0.786 5.258 4.470 0.002 0.000 0.293 48 S C -0.884 173.801 174.600 0.143 0.000 1.089 48 S CA -0.709 57.561 58.200 0.118 0.000 0.961 48 S CB 2.618 65.946 63.200 0.214 0.000 1.062 48 S HN 0.597 nan 8.310 nan 0.000 0.483 49 I N 1.519 122.174 120.570 0.140 0.000 2.934 49 I HA 0.562 4.733 4.170 0.002 0.000 0.306 49 I C -1.709 174.487 176.117 0.130 0.000 1.110 49 I CA -1.624 59.737 61.300 0.103 0.000 1.019 49 I CB 1.835 39.857 38.000 0.037 0.000 1.227 49 I HN 0.723 nan 8.210 nan 0.000 0.434 50 L N 3.922 125.168 121.223 0.038 0.000 2.331 50 L HA 0.375 4.717 4.340 0.002 0.000 0.275 50 L C 1.307 178.046 176.870 -0.218 0.000 1.022 50 L CA -0.419 54.428 54.840 0.011 0.000 0.812 50 L CB 2.021 44.090 42.059 0.017 0.000 1.257 50 L HN 0.757 nan 8.230 nan 0.000 0.435 51 S N 0.201 115.765 115.700 -0.226 0.000 2.469 51 S HA -0.115 4.357 4.470 0.002 0.000 0.238 51 S C 1.518 176.054 174.600 -0.108 0.000 0.998 51 S CA 0.608 58.563 58.200 -0.408 0.000 0.957 51 S CB -0.298 62.901 63.200 -0.003 0.000 0.764 51 S HN 0.453 nan 8.310 nan 0.000 0.514 52 V N 2.298 122.181 119.914 -0.051 0.000 2.255 52 V HA -0.116 4.005 4.120 0.002 0.000 0.247 52 V C 2.027 178.131 176.094 0.016 0.000 1.051 52 V CA 1.636 63.939 62.300 0.004 0.000 1.018 52 V CB -1.256 30.566 31.823 -0.002 0.000 0.641 52 V HN 0.817 nan 8.190 nan 0.000 0.445 53 S N 0.940 116.632 115.700 -0.013 0.000 2.646 53 S HA 0.223 4.694 4.470 0.002 0.000 0.273 53 S C 0.432 175.071 174.600 0.065 0.000 1.168 53 S CA 0.071 58.275 58.200 0.007 0.000 1.013 53 S CB 1.148 64.337 63.200 -0.019 0.000 1.098 53 S HN 0.606 nan 8.310 nan 0.000 0.544 54 D N -1.609 118.819 120.400 0.047 0.000 2.539 54 D HA 0.268 4.909 4.640 0.002 0.000 0.232 54 D C -0.131 176.135 176.300 -0.056 0.000 1.256 54 D CA -0.213 53.840 54.000 0.088 0.000 0.810 54 D CB 0.083 40.906 40.800 0.039 0.000 1.090 54 D HN 0.544 nan 8.370 nan 0.000 0.519 55 K N -0.193 120.147 120.400 -0.100 0.000 2.587 55 K HA 0.457 4.778 4.320 0.002 0.000 0.276 55 K C -2.157 174.369 176.600 -0.123 0.000 0.956 55 K CA -0.685 55.471 56.287 -0.217 0.000 0.857 55 K CB 2.152 34.440 32.500 -0.355 0.000 1.431 55 K HN -0.099 nan 8.250 nan 0.000 0.420 56 K N 2.156 122.489 120.400 -0.113 0.000 2.589 56 K HA 0.294 4.615 4.320 0.002 0.000 0.253 56 K C -1.876 174.704 176.600 -0.035 0.000 0.974 56 K CA -0.311 55.945 56.287 -0.052 0.000 0.835 56 K CB 1.618 34.108 32.500 -0.018 0.000 1.272 56 K HN 0.570 nan 8.250 nan 0.000 0.444 57 E N 2.046 122.235 120.200 -0.019 0.000 2.244 57 E HA 0.455 4.807 4.350 0.002 0.000 0.266 57 E C -1.375 175.241 176.600 0.027 0.000 0.914 57 E CA -1.003 55.401 56.400 0.007 0.000 0.794 57 E CB 2.009 31.706 29.700 -0.005 0.000 1.210 57 E HN 0.531 nan 8.360 nan 0.000 0.414 58 D N 0.922 121.353 120.400 0.051 0.000 2.492 58 D HA 0.294 4.935 4.640 0.002 0.000 0.229 58 D C -0.364 175.977 176.300 0.068 0.000 1.345 58 D CA 0.757 54.798 54.000 0.067 0.000 0.912 58 D CB 0.195 41.052 40.800 0.095 0.000 1.526 58 D HN 0.736 nan 8.370 nan 0.000 0.505 62 F N 2.392 122.319 119.950 -0.039 0.000 2.472 62 F HA 0.391 4.919 4.527 0.002 0.000 0.364 62 F C 0.455 176.212 175.800 -0.072 0.000 1.090 62 F CA 0.109 58.056 58.000 -0.088 0.000 1.188 62 F CB 1.188 40.115 39.000 -0.122 0.000 1.105 62 F HN -0.278 nan 8.300 nan 0.000 0.536 63 T N 5.085 119.705 114.554 0.110 0.000 2.937 63 T HA 0.510 4.861 4.350 0.002 0.000 0.297 63 T C -0.278 174.438 174.700 0.027 0.000 0.991 63 T CA -0.518 61.629 62.100 0.079 0.000 0.990 63 T CB 1.014 69.994 68.868 0.186 0.000 0.991 63 T HN 0.290 nan 8.240 nan 0.000 0.440 64 I N 3.112 123.664 120.570 -0.030 0.000 2.365 64 I HA 0.395 4.567 4.170 0.002 0.000 0.291 64 I C -0.745 175.418 176.117 0.077 0.000 1.004 64 I CA -0.600 60.670 61.300 -0.050 0.000 1.311 64 I CB 0.849 38.817 38.000 -0.053 0.000 1.401 64 I HN 0.506 nan 8.210 nan 0.000 0.491 65 F N 6.636 126.454 119.950 -0.220 0.000 2.325 65 F HA 0.303 4.832 4.527 0.003 0.000 0.369 65 F C -0.202 175.579 175.800 -0.032 0.000 1.095 65 F CA -0.713 57.187 58.000 -0.166 0.000 1.082 65 F CB 0.697 39.507 39.000 -0.318 0.000 1.289 65 F HN 0.207 nan 8.300 nan 0.000 0.462 66 F N 4.313 124.245 119.950 -0.029 0.000 2.405 66 F HA 0.317 4.845 4.527 0.003 0.000 0.355 66 F C 0.174 175.957 175.800 -0.028 0.000 1.121 66 F CA -0.473 57.496 58.000 -0.051 0.000 1.112 66 F CB 0.571 39.508 39.000 -0.104 0.000 1.126 66 F HN 0.433 nan 8.300 nan 0.000 0.481 67 N N 5.713 123.997 118.700 -0.694 0.000 2.817 67 N HA 0.080 4.822 4.740 0.002 0.000 0.234 67 N C 1.041 176.142 175.510 -0.681 0.000 1.066 67 N CA -0.367 52.399 53.050 -0.473 0.000 0.926 67 N CB 0.466 38.797 38.487 -0.259 0.000 1.176 67 N HN 0.657 nan 8.380 nan 0.000 0.506 68 K N 2.645 122.733 120.400 -0.520 0.000 2.031 68 K HA -0.268 4.054 4.320 0.002 0.000 0.228 68 K C 0.356 176.900 176.600 -0.095 0.000 1.050 68 K CA 1.747 57.957 56.287 -0.128 0.000 0.980 68 K CB -0.186 32.424 32.500 0.184 0.000 0.738 68 K HN 0.623 nan 8.250 nan 0.000 0.451 69 R N 0.081 120.539 120.500 -0.070 0.000 2.637 69 R HA 0.171 4.512 4.340 0.002 0.000 0.269 69 R C 0.131 176.355 176.300 -0.127 0.000 1.089 69 R CA 0.343 56.408 56.100 -0.057 0.000 1.177 69 R CB 0.306 30.590 30.300 -0.026 0.000 1.091 69 R HN 0.411 nan 8.270 nan 0.000 0.540 70 E N -0.285 119.846 120.200 -0.114 0.000 3.975 70 E HA -0.241 4.110 4.350 0.002 0.000 0.342 70 E C -0.824 175.631 176.600 -0.242 0.000 0.677 70 E CA 1.434 57.750 56.400 -0.141 0.000 1.238 70 E CB -0.803 28.825 29.700 -0.120 0.000 1.665 70 E HN 0.810 nan 8.360 nan 0.000 0.429 71 K N 0.268 120.469 120.400 -0.332 0.000 3.177 71 K HA -0.269 4.053 4.320 0.002 0.000 0.266 71 K C -0.288 175.910 176.600 -0.670 0.000 0.937 71 K CA 1.333 57.198 56.287 -0.703 0.000 0.702 71 K CB -1.044 30.887 32.500 -0.949 0.000 1.365 71 K HN 0.246 nan 8.250 nan 0.000 0.466 72 K N 0.168 120.317 120.400 -0.418 0.000 2.168 72 K HA 0.737 5.058 4.320 0.002 0.000 0.239 72 K C -0.533 175.929 176.600 -0.229 0.000 0.999 72 K CA -1.089 55.050 56.287 -0.247 0.000 0.900 72 K CB 1.047 33.452 32.500 -0.158 0.000 1.111 72 K HN 0.117 nan 8.250 nan 0.000 0.452 73 L N -0.252 120.949 121.223 -0.037 0.000 2.700 73 L HA 0.338 4.679 4.340 0.002 0.000 0.255 73 L C -1.976 175.027 176.870 0.222 0.000 0.933 73 L CA -0.007 54.885 54.840 0.087 0.000 0.920 73 L CB 2.073 44.243 42.059 0.186 0.000 1.472 73 L HN 0.802 nan 8.230 nan 0.000 0.426 74 S N 3.300 119.124 115.700 0.207 0.000 2.533 74 S HA 0.774 5.246 4.470 0.002 0.000 0.271 74 S C -1.747 172.781 174.600 -0.121 0.000 1.143 74 S CA -0.746 57.535 58.200 0.136 0.000 0.891 74 S CB 1.686 64.960 63.200 0.123 0.000 1.105 74 S HN 1.123 nan 8.310 nan 0.000 0.468 75 L N 3.101 124.102 121.223 -0.369 0.000 2.276 75 L HA 0.543 4.884 4.340 0.002 0.000 0.286 75 L C -0.889 175.886 176.870 -0.159 0.000 1.024 75 L CA -0.093 54.374 54.840 -0.621 0.000 0.826 75 L CB 0.227 41.385 42.059 -1.501 0.000 1.211 75 L HN 0.907 nan 8.230 nan 0.000 0.422 76 H N 6.171 125.089 119.070 -0.252 0.000 2.552 76 H HA 0.421 4.979 4.556 0.003 0.000 0.311 76 H C -0.524 174.753 175.328 -0.085 0.000 1.071 76 H CA -0.741 55.192 56.048 -0.192 0.000 1.307 76 H CB 1.512 31.120 29.762 -0.256 0.000 1.416 76 H HN 0.527 nan 8.280 nan 0.000 0.464 77 I N 3.504 124.100 120.570 0.043 0.000 2.377 77 I HA 0.225 4.396 4.170 0.002 0.000 0.282 77 I C 0.461 176.560 176.117 -0.029 0.000 1.091 77 I CA -0.487 60.842 61.300 0.048 0.000 1.207 77 I CB 0.552 38.635 38.000 0.138 0.000 1.429 77 I HN 0.611 nan 8.210 nan 0.000 0.491 78 A N 4.497 127.285 122.820 -0.053 0.000 2.445 78 A HA 0.094 4.415 4.320 0.002 0.000 0.242 78 A C 0.768 178.309 177.584 -0.073 0.000 1.075 78 A CA 0.060 52.064 52.037 -0.055 0.000 0.777 78 A CB 0.141 19.119 19.000 -0.036 0.000 1.013 78 A HN 0.874 nan 8.150 nan 0.000 0.493 79 D N 1.367 121.739 120.400 -0.045 0.000 3.082 79 D HA -0.128 4.514 4.640 0.002 0.000 0.234 79 D C 0.300 176.583 176.300 -0.028 0.000 1.159 79 D CA 0.989 54.969 54.000 -0.034 0.000 0.875 79 D CB -0.895 39.877 40.800 -0.045 0.000 0.946 79 D HN 0.602 nan 8.370 nan 0.000 0.411 80 S N 1.298 116.998 115.700 0.000 0.000 2.622 80 S HA 0.091 4.562 4.470 0.002 0.000 0.251 80 S C 0.547 175.174 174.600 0.045 0.000 1.402 80 S CA 0.597 58.817 58.200 0.033 0.000 0.972 80 S CB 1.006 64.235 63.200 0.048 0.000 0.913 80 S HN 0.645 nan 8.310 nan 0.000 0.573 81 Q N 0.300 120.146 119.800 0.078 0.000 2.795 81 Q HA 0.159 4.500 4.340 0.002 0.000 0.225 81 Q C -3.178 172.882 176.000 0.100 0.000 0.967 81 Q CA -1.331 54.517 55.803 0.076 0.000 1.105 81 Q CB 1.433 30.203 28.738 0.053 0.000 1.759 81 Q HN 0.310 nan 8.270 nan 0.000 0.514 82 P HA 0.115 nan 4.420 nan 0.000 0.265 82 P C 0.457 177.798 177.300 0.069 0.000 1.222 82 P CA 1.569 64.715 63.100 0.077 0.000 0.767 82 P CB 0.741 32.475 31.700 0.057 0.000 0.801 83 G N 3.528 112.382 108.800 0.091 0.000 2.977 83 G HA2 -0.135 3.826 3.960 0.002 0.000 0.211 83 G HA3 -0.135 3.826 3.960 0.002 0.000 0.211 83 G C 0.426 175.460 174.900 0.223 0.000 0.994 83 G CA -0.325 44.815 45.100 0.067 0.000 0.795 83 G HN 0.427 nan 8.290 nan 0.000 0.518 84 D N 1.021 121.589 120.400 0.279 0.000 2.340 84 D HA 0.293 4.935 4.640 0.002 0.000 0.217 84 D C 1.486 177.984 176.300 0.330 0.000 1.081 84 D CA 0.289 54.543 54.000 0.423 0.000 0.842 84 D CB 0.591 41.647 40.800 0.427 0.000 0.934 84 D HN 0.199 nan 8.370 nan 0.000 0.511 85 S N 0.576 116.416 115.700 0.233 0.000 2.942 85 S HA 0.313 4.784 4.470 0.002 0.000 0.244 85 S C 0.753 175.368 174.600 0.025 0.000 1.011 85 S CA -0.331 57.936 58.200 0.112 0.000 1.102 85 S CB -0.092 63.163 63.200 0.091 0.000 0.812 85 S HN 0.313 nan 8.310 nan 0.000 0.486 86 A N 0.944 123.689 122.820 -0.125 0.000 3.538 86 A HA 0.705 5.027 4.320 0.002 0.000 0.174 86 A C 0.381 177.670 177.584 -0.491 0.000 1.733 86 A CA -0.451 51.456 52.037 -0.217 0.000 0.888 86 A CB -0.114 18.758 19.000 -0.215 0.000 1.804 86 A HN 0.314 nan 8.150 nan 0.000 0.626 87 T N 0.411 114.653 114.554 -0.519 0.000 2.795 87 T HA 0.559 4.911 4.350 0.002 0.000 0.282 87 T C -1.431 172.819 174.700 -0.749 0.000 0.980 87 T CA 0.332 62.090 62.100 -0.570 0.000 1.012 87 T CB 0.240 68.797 68.868 -0.519 0.000 0.936 87 T HN 0.284 nan 8.240 nan 0.000 0.457 88 Y N 1.758 121.832 120.300 -0.377 0.000 2.387 88 Y HA 0.615 5.166 4.550 0.002 0.000 0.336 88 Y C -0.432 175.295 175.900 -0.289 0.000 1.067 88 Y CA -1.553 56.423 58.100 -0.208 0.000 1.114 88 Y CB 0.977 39.477 38.460 0.067 0.000 1.208 88 Y HN 0.507 nan 8.280 nan 0.000 0.458 89 F N 1.426 121.590 119.950 0.355 0.000 2.493 89 F HA 0.405 4.934 4.527 0.003 0.000 0.329 89 F C -0.298 175.456 175.800 -0.077 0.000 1.126 89 F CA -1.424 56.676 58.000 0.166 0.000 0.937 89 F CB 1.302 40.425 39.000 0.205 0.000 1.146 89 F HN 0.406 nan 8.300 nan 0.000 0.442 90 c N 4.425 122.883 118.600 -0.237 0.000 2.265 90 c HA 0.912 5.483 4.570 0.002 0.000 0.332 90 c C 0.196 174.001 174.090 -0.476 0.000 1.248 90 c CA -0.143 55.620 56.329 -0.944 0.000 1.727 90 c CB -1.456 40.321 42.510 -1.222 0.000 2.348 90 c HN 0.916 nan 8.230 nan 0.000 0.519 91 A N 4.502 127.004 122.820 -0.529 0.000 2.347 91 A HA 1.049 5.370 4.320 0.002 0.000 0.301 91 A C -0.438 176.751 177.584 -0.659 0.000 1.163 91 A CA -0.033 51.624 52.037 -0.634 0.000 0.860 91 A CB 1.354 19.789 19.000 -0.940 0.000 1.367 91 A HN 2.153 nan 8.150 nan 0.000 0.461 92 A N -0.625 121.696 122.820 -0.831 0.000 2.594 92 A HA 0.719 5.040 4.320 0.002 0.000 0.296 92 A C -0.426 176.598 177.584 -0.933 0.000 1.056 92 A CA 0.261 51.602 52.037 -1.159 0.000 0.693 92 A CB 0.546 18.532 19.000 -1.691 0.000 1.278 92 A HN 2.347 nan 8.150 nan 0.000 0.408 99 N N 0.479 119.149 118.700 -0.051 0.000 2.453 99 N HA -0.040 4.702 4.740 0.002 0.000 0.183 99 N C 0.829 176.312 175.510 -0.046 0.000 1.041 99 N CA 1.394 54.420 53.050 -0.039 0.000 0.900 99 N CB -0.647 37.823 38.487 -0.029 0.000 0.961 99 N HN 0.818 nan 8.380 nan 0.000 0.443 100 S N -1.337 114.328 115.700 -0.059 0.000 2.652 100 S HA 0.531 5.002 4.470 0.002 0.000 0.267 100 S C 1.211 175.780 174.600 -0.051 0.000 1.201 100 S CA -0.361 57.806 58.200 -0.055 0.000 0.996 100 S CB 0.544 63.705 63.200 -0.067 0.000 1.054 100 S HN 0.273 nan 8.310 nan 0.000 0.561 101 G N 0.673 109.448 108.800 -0.042 0.000 3.448 101 G HA2 0.328 4.289 3.960 0.002 0.000 0.261 101 G HA3 0.328 4.289 3.960 0.002 0.000 0.261 101 G C 0.507 175.390 174.900 -0.027 0.000 1.173 101 G CA -0.108 44.971 45.100 -0.035 0.000 0.835 101 G HN 0.920 nan 8.290 nan 0.000 0.534 102 T N -1.157 113.363 114.554 -0.058 0.000 2.795 102 T HA 0.262 4.613 4.350 0.002 0.000 0.314 102 T C 0.645 175.304 174.700 -0.068 0.000 1.069 102 T CA -0.621 61.424 62.100 -0.092 0.000 1.071 102 T CB 0.491 69.227 68.868 -0.220 0.000 0.988 102 T HN 0.428 nan 8.240 nan 0.000 0.543 103 Y N -0.012 120.293 120.300 0.009 0.000 2.607 103 Y HA 0.279 4.830 4.550 0.002 0.000 0.348 103 Y C 0.641 176.525 175.900 -0.025 0.000 1.261 103 Y CA -1.227 56.876 58.100 0.004 0.000 1.480 103 Y CB -0.073 38.396 38.460 0.014 0.000 1.358 103 Y HN 0.688 nan 8.280 nan 0.000 0.630 104 Q N 2.596 122.500 119.800 0.175 0.000 2.373 104 Q HA 0.340 4.681 4.340 0.002 0.000 0.255 104 Q C -0.726 175.253 176.000 -0.035 0.000 0.980 104 Q CA -0.278 55.463 55.803 -0.103 0.000 0.882 104 Q CB 0.673 29.220 28.738 -0.317 0.000 1.249 104 Q HN 0.665 nan 8.270 nan 0.000 0.438 105 R N 2.384 122.717 120.500 -0.278 0.000 2.435 105 R HA 0.338 4.679 4.340 0.002 0.000 0.308 105 R C -1.023 175.091 176.300 -0.309 0.000 0.975 105 R CA -0.423 55.616 56.100 -0.102 0.000 0.867 105 R CB 0.815 31.113 30.300 -0.004 0.000 1.171 105 R HN 0.417 nan 8.270 nan 0.000 0.470 106 F N 0.345 120.181 119.950 -0.189 0.000 2.284 106 F HA 0.563 5.091 4.527 0.002 0.000 0.297 106 F C 1.621 177.315 175.800 -0.177 0.000 1.215 106 F CA -0.055 57.794 58.000 -0.252 0.000 1.120 106 F CB 0.382 39.131 39.000 -0.420 0.000 1.426 106 F HN 0.497 nan 8.300 nan 0.000 0.514 107 G N -1.079 107.770 108.800 0.081 0.000 3.108 107 G HA2 0.407 4.369 3.960 0.002 0.000 0.268 107 G HA3 0.407 4.369 3.960 0.002 0.000 0.268 107 G C 0.303 175.284 174.900 0.135 0.000 1.361 107 G CA -0.346 44.800 45.100 0.078 0.000 1.047 107 G HN 0.483 nan 8.290 nan 0.000 0.540 108 T N -0.022 114.619 114.554 0.145 0.000 2.635 108 T HA 0.242 4.593 4.350 0.002 0.000 0.267 108 T C 1.282 176.189 174.700 0.345 0.000 1.040 108 T CA 2.041 64.245 62.100 0.173 0.000 1.156 108 T CB -0.800 68.140 68.868 0.120 0.000 0.863 108 T HN 2.135 nan 8.240 nan 0.000 0.430 109 G N 0.979 109.982 108.800 0.339 0.000 3.322 109 G HA2 -0.042 3.920 3.960 0.002 0.000 0.686 109 G HA3 -0.042 3.920 3.960 0.002 0.000 0.686 109 G C -0.421 174.498 174.900 0.032 0.000 1.015 109 G CA -0.610 44.632 45.100 0.236 0.000 0.826 109 G HN 0.373 nan 8.290 nan 0.000 0.538 110 T N 3.371 117.933 114.554 0.013 0.000 2.845 110 T HA 0.528 4.880 4.350 0.002 0.000 0.288 110 T C 0.574 175.243 174.700 -0.052 0.000 0.980 110 T CA -0.271 61.849 62.100 0.034 0.000 1.071 110 T CB 1.278 70.224 68.868 0.130 0.000 0.941 110 T HN 0.559 nan 8.240 nan 0.000 0.487 111 K N 2.377 122.746 120.400 -0.051 0.000 2.211 111 K HA 0.491 4.812 4.320 0.002 0.000 0.275 111 K C -0.933 175.641 176.600 -0.043 0.000 1.024 111 K CA -0.795 55.436 56.287 -0.093 0.000 0.887 111 K CB 1.193 33.652 32.500 -0.068 0.000 1.084 111 K HN 0.262 nan 8.250 nan 0.000 0.463 112 L N 2.825 124.008 121.223 -0.066 0.000 2.322 112 L HA 0.280 4.621 4.340 0.002 0.000 0.281 112 L C -0.939 175.935 176.870 0.007 0.000 1.014 112 L CA -0.071 54.775 54.840 0.010 0.000 0.815 112 L CB 1.623 43.752 42.059 0.116 0.000 1.247 112 L HN 0.580 nan 8.230 nan 0.000 0.421 113 Q N 3.707 123.521 119.800 0.024 0.000 2.325 113 Q HA 0.569 4.911 4.340 0.002 0.000 0.270 113 Q C -1.785 174.249 176.000 0.056 0.000 1.020 113 Q CA -0.719 55.106 55.803 0.037 0.000 0.785 113 Q CB 1.891 30.647 28.738 0.031 0.000 1.259 113 Q HN 0.570 nan 8.270 nan 0.000 0.452 114 V N 4.600 124.563 119.914 0.081 0.000 2.328 114 V HA 0.262 4.384 4.120 0.002 0.000 0.278 114 V C -0.100 176.068 176.094 0.123 0.000 1.021 114 V CA -0.718 61.643 62.300 0.101 0.000 0.838 114 V CB 1.390 33.278 31.823 0.109 0.000 0.999 114 V HN 0.572 nan 8.190 nan 0.000 0.447 115 V N 8.690 128.716 119.914 0.187 0.000 2.427 115 V HA 0.196 4.317 4.120 0.002 0.000 0.268 115 V C -1.730 174.462 176.094 0.162 0.000 1.046 115 V CA -1.211 61.218 62.300 0.216 0.000 0.970 115 V CB 0.945 33.023 31.823 0.426 0.000 1.001 115 V HN 0.719 nan 8.190 nan 0.000 0.476 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.133 63.100 0.056 0.000 0.800 116 P CB 0.000 31.720 31.700 0.032 0.000 0.726