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 1npl_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL SPGEFLNNGR YVFIMQEDcN LVLYDVDKPI WATNTGGLDR DATA SEQUENCE RcHLSMQSDG NLVVYSPRNN PIWASNTGGE NGNYVCVLQK DRNVVIYGTA DATA SEQUENCE RWATGTNIH 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.336 176.300 0.060 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 N N 1.062 119.795 118.700 0.056 0.000 2.280 2 N HA 0.099 4.838 4.740 -0.000 0.000 0.192 2 N C -0.134 175.379 175.510 0.005 0.000 1.109 2 N CA 0.192 53.274 53.050 0.053 0.000 0.855 2 N CB 0.888 39.407 38.487 0.053 0.000 0.974 2 N HN 0.457 nan 8.380 nan 0.000 0.482 3 I N 0.739 121.289 120.570 -0.033 0.000 2.582 3 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 3 I C -1.275 174.750 176.117 -0.154 0.000 1.066 3 I CA -1.205 59.998 61.300 -0.162 0.000 1.053 3 I CB 2.465 40.240 38.000 -0.375 0.000 1.241 3 I HN -0.127 nan 8.210 nan 0.000 0.421 4 L N 7.086 128.234 121.223 -0.125 0.000 2.287 4 L HA 0.479 4.818 4.340 -0.000 0.000 0.287 4 L C -1.141 175.684 176.870 -0.076 0.000 1.022 4 L CA -0.069 54.760 54.840 -0.018 0.000 0.814 4 L CB 0.585 42.694 42.059 0.083 0.000 1.217 4 L HN 0.274 nan 8.230 nan 0.000 0.420 5 Y N 2.020 122.372 120.300 0.087 0.000 2.335 5 Y HA 0.400 4.950 4.550 -0.001 0.000 0.323 5 Y C 1.067 177.034 175.900 0.113 0.000 1.224 5 Y CA -0.189 57.967 58.100 0.094 0.000 1.241 5 Y CB 1.142 39.642 38.460 0.066 0.000 1.235 5 Y HN 0.724 nan 8.280 nan 0.000 0.492 6 S N 0.517 116.391 115.700 0.290 0.000 2.558 6 S HA 0.325 4.795 4.470 -0.000 0.000 0.293 6 S C 1.166 175.889 174.600 0.204 0.000 1.292 6 S CA 0.133 58.479 58.200 0.243 0.000 1.063 6 S CB 0.301 63.677 63.200 0.294 0.000 0.831 6 S HN 1.379 nan 8.310 nan 0.000 0.499 7 G N 1.597 110.496 108.800 0.165 0.000 2.213 7 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.236 7 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.236 7 G C -0.236 174.737 174.900 0.122 0.000 0.991 7 G CA 0.098 45.276 45.100 0.130 0.000 0.629 7 G HN 0.778 nan 8.290 nan 0.000 0.517 8 E N 0.464 120.751 120.200 0.145 0.000 2.232 8 E HA 0.648 4.997 4.350 -0.000 0.000 0.264 8 E C 0.098 176.781 176.600 0.139 0.000 0.973 8 E CA -0.077 56.402 56.400 0.131 0.000 0.849 8 E CB 1.709 31.503 29.700 0.156 0.000 1.198 8 E HN 0.381 nan 8.360 nan 0.000 0.407 9 T N -1.592 113.037 114.554 0.125 0.000 2.906 9 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 9 T C -0.567 174.203 174.700 0.117 0.000 1.075 9 T CA -0.903 61.286 62.100 0.149 0.000 1.005 9 T CB 0.627 69.593 68.868 0.163 0.000 1.136 9 T HN 0.240 nan 8.240 nan 0.000 0.498 10 L N 2.388 123.688 121.223 0.130 0.000 2.272 10 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 10 L C 0.628 177.570 176.870 0.121 0.000 1.032 10 L CA -0.798 54.099 54.840 0.095 0.000 0.810 10 L CB 1.557 43.661 42.059 0.075 0.000 1.205 10 L HN 0.735 nan 8.230 nan 0.000 0.422 11 S N 3.346 119.098 115.700 0.088 0.000 2.641 11 S HA 0.325 4.794 4.470 -0.000 0.000 0.261 11 S C -2.302 172.352 174.600 0.089 0.000 1.257 11 S CA -0.960 57.294 58.200 0.090 0.000 0.983 11 S CB 0.541 63.769 63.200 0.047 0.000 0.990 11 S HN 0.405 nan 8.310 nan 0.000 0.572 12 P HA 0.160 nan 4.420 nan 0.000 0.264 12 P C 0.787 178.133 177.300 0.075 0.000 1.193 12 P CA 1.039 64.183 63.100 0.074 0.000 0.763 12 P CB -0.004 31.735 31.700 0.064 0.000 0.810 13 G N 1.945 110.795 108.800 0.083 0.000 2.212 13 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.266 13 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.266 13 G C 0.142 175.162 174.900 0.201 0.000 0.978 13 G CA -0.047 45.121 45.100 0.115 0.000 0.632 13 G HN 0.559 nan 8.290 nan 0.000 0.537 14 E N -0.428 119.869 120.200 0.161 0.000 2.345 14 E HA 0.638 4.987 4.350 -0.000 0.000 0.259 14 E C 0.045 176.771 176.600 0.209 0.000 1.117 14 E CA -0.028 56.456 56.400 0.140 0.000 0.913 14 E CB 0.661 30.369 29.700 0.012 0.000 1.057 14 E HN 0.696 nan 8.360 nan 0.000 0.432 15 F N -1.670 118.317 119.950 0.062 0.000 2.686 15 F HA 0.507 5.033 4.527 -0.001 0.000 0.311 15 F C -1.770 174.104 175.800 0.125 0.000 1.128 15 F CA -1.322 56.729 58.000 0.084 0.000 0.946 15 F CB 0.636 39.687 39.000 0.085 0.000 1.336 15 F HN 0.137 nan 8.300 nan 0.000 0.457 16 L N 2.897 124.321 121.223 0.336 0.000 2.344 16 L HA 0.565 4.905 4.340 -0.000 0.000 0.272 16 L C -0.766 176.376 176.870 0.453 0.000 1.035 16 L CA -0.928 54.093 54.840 0.302 0.000 0.807 16 L CB 1.576 43.794 42.059 0.263 0.000 1.237 16 L HN 0.830 nan 8.230 nan 0.000 0.442 17 N N 0.938 119.845 118.700 0.346 0.000 2.242 17 N HA 0.356 5.095 4.740 -0.000 0.000 0.292 17 N C -1.722 173.908 175.510 0.199 0.000 1.125 17 N CA -0.650 52.591 53.050 0.318 0.000 0.783 17 N CB 2.503 41.206 38.487 0.360 0.000 1.558 17 N HN 0.495 nan 8.380 nan 0.000 0.472 18 N N 0.360 119.163 118.700 0.172 0.000 2.599 18 N HA 0.366 5.106 4.740 -0.000 0.000 0.283 18 N C 0.540 176.045 175.510 -0.008 0.000 1.160 18 N CA 0.962 54.075 53.050 0.106 0.000 0.869 18 N CB 1.254 39.834 38.487 0.154 0.000 1.448 18 N HN 1.033 nan 8.380 nan 0.000 0.535 19 G N 3.837 112.604 108.800 -0.055 0.000 2.591 19 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.298 19 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.298 19 G C 0.592 175.377 174.900 -0.192 0.000 1.195 19 G CA 0.632 45.636 45.100 -0.160 0.000 0.989 19 G HN 0.778 nan 8.290 nan 0.000 0.551 20 R N 0.326 120.608 120.500 -0.363 0.000 2.325 20 R HA 0.281 4.621 4.340 -0.000 0.000 0.214 20 R C -0.228 176.014 176.300 -0.095 0.000 0.961 20 R CA 0.290 56.251 56.100 -0.232 0.000 1.086 20 R CB -0.064 30.120 30.300 -0.193 0.000 1.037 20 R HN 0.425 nan 8.270 nan 0.000 0.493 21 Y N 0.309 120.651 120.300 0.070 0.000 2.342 21 Y HA 0.503 5.052 4.550 -0.001 0.000 0.334 21 Y C 0.079 176.061 175.900 0.138 0.000 1.067 21 Y CA -1.862 56.298 58.100 0.100 0.000 1.128 21 Y CB 1.765 40.270 38.460 0.074 0.000 1.200 21 Y HN -0.292 nan 8.280 nan 0.000 0.464 22 V N 4.485 124.612 119.914 0.356 0.000 2.577 22 V HA 0.349 4.468 4.120 -0.000 0.000 0.303 22 V C -1.424 174.933 176.094 0.438 0.000 1.042 22 V CA -0.967 61.528 62.300 0.325 0.000 0.872 22 V CB 2.029 33.949 31.823 0.161 0.000 0.998 22 V HN 0.555 nan 8.190 nan 0.000 0.423 23 F N 6.631 126.728 119.950 0.245 0.000 2.434 23 F HA 0.723 5.251 4.527 0.002 0.000 0.355 23 F C -0.681 175.258 175.800 0.232 0.000 1.115 23 F CA -0.825 57.293 58.000 0.197 0.000 1.010 23 F CB 1.058 40.132 39.000 0.124 0.000 1.234 23 F HN 0.459 nan 8.300 nan 0.000 0.439 24 I N 7.217 127.791 120.570 0.007 0.000 2.545 24 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 24 I C -1.044 175.012 176.117 -0.102 0.000 1.040 24 I CA -1.222 60.110 61.300 0.053 0.000 1.068 24 I CB 1.765 39.865 38.000 0.167 0.000 1.251 24 I HN 0.646 nan 8.210 nan 0.000 0.424 25 M N 7.342 126.904 119.600 -0.062 0.000 2.557 25 M HA 0.274 4.753 4.480 -0.000 0.000 0.328 25 M C -0.425 175.875 176.300 0.001 0.000 1.423 25 M CA 0.347 55.608 55.300 -0.065 0.000 1.418 25 M CB -0.175 32.413 32.600 -0.020 0.000 1.381 25 M HN 0.506 nan 8.290 nan 0.000 0.467 26 Q N 2.187 121.981 119.800 -0.010 0.000 2.454 26 Q HA 0.041 4.381 4.340 -0.000 0.000 0.247 26 Q C 0.572 176.581 176.000 0.015 0.000 1.028 26 Q CA 0.101 55.914 55.803 0.018 0.000 0.910 26 Q CB 0.668 29.420 28.738 0.023 0.000 1.276 26 Q HN 0.654 nan 8.270 nan 0.000 0.489 27 E N 0.892 121.106 120.200 0.023 0.000 2.274 27 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 27 E C 0.622 177.231 176.600 0.016 0.000 0.996 27 E CA 0.895 57.310 56.400 0.025 0.000 0.840 27 E CB 0.051 29.766 29.700 0.026 0.000 0.772 27 E HN 0.589 nan 8.360 nan 0.000 0.491 28 D N 0.098 120.502 120.400 0.007 0.000 2.358 28 D HA -0.079 4.561 4.640 -0.000 0.000 0.241 28 D C 0.278 176.570 176.300 -0.013 0.000 1.094 28 D CA -0.053 53.946 54.000 -0.002 0.000 0.907 28 D CB -0.482 40.314 40.800 -0.007 0.000 0.893 28 D HN 0.155 nan 8.370 nan 0.000 0.528 29 c N -1.025 117.567 118.600 -0.013 0.000 4.497 29 c HA -0.204 4.365 4.570 -0.000 0.000 0.268 29 c C 0.379 174.428 174.090 -0.068 0.000 1.343 29 c CA 0.057 56.371 56.329 -0.026 0.000 1.742 29 c CB -3.087 39.416 42.510 -0.012 0.000 1.450 29 c HN 0.606 nan 8.230 nan 0.000 0.733 30 N N 0.494 119.145 118.700 -0.080 0.000 2.498 30 N HA 0.639 5.378 4.740 -0.000 0.000 0.287 30 N C -0.761 174.644 175.510 -0.176 0.000 1.097 30 N CA -0.342 52.622 53.050 -0.142 0.000 0.973 30 N CB 0.914 39.324 38.487 -0.127 0.000 1.153 30 N HN 0.409 nan 8.380 nan 0.000 0.472 31 L N 4.238 125.296 121.223 -0.275 0.000 2.280 31 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 31 L C -1.387 175.308 176.870 -0.291 0.000 1.023 31 L CA -0.488 54.158 54.840 -0.323 0.000 0.819 31 L CB 1.034 42.856 42.059 -0.396 0.000 1.212 31 L HN 0.258 nan 8.230 nan 0.000 0.420 32 V N 5.503 125.279 119.914 -0.230 0.000 2.789 32 V HA 0.473 4.593 4.120 -0.000 0.000 0.311 32 V C -0.811 175.286 176.094 0.006 0.000 1.073 32 V CA -0.735 61.457 62.300 -0.181 0.000 0.921 32 V CB 1.918 33.513 31.823 -0.380 0.000 1.009 32 V HN 0.649 nan 8.190 nan 0.000 0.426 33 L N 4.686 126.004 121.223 0.157 0.000 2.265 33 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 33 L C -1.214 175.631 176.870 -0.041 0.000 1.033 33 L CA 0.055 55.042 54.840 0.245 0.000 0.814 33 L CB 0.637 42.869 42.059 0.288 0.000 1.203 33 L HN 0.551 nan 8.230 nan 0.000 0.423 34 Y N 2.716 123.120 120.300 0.174 0.000 2.342 34 Y HA 0.381 4.929 4.550 -0.002 0.000 0.334 34 Y C -0.006 175.994 175.900 0.166 0.000 1.067 34 Y CA -0.543 57.633 58.100 0.127 0.000 1.128 34 Y CB 1.389 39.901 38.460 0.087 0.000 1.200 34 Y HN 0.529 nan 8.280 nan 0.000 0.464 35 D N 3.198 123.776 120.400 0.297 0.000 2.467 35 D HA 0.413 5.052 4.640 -0.000 0.000 0.220 35 D C 0.419 176.864 176.300 0.242 0.000 1.103 35 D CA 0.203 54.400 54.000 0.328 0.000 0.886 35 D CB 0.225 41.173 40.800 0.247 0.000 1.025 35 D HN 0.476 nan 8.370 nan 0.000 0.514 36 V N 3.325 123.355 119.914 0.195 0.000 0.689 36 V HA -0.407 3.712 4.120 -0.000 0.000 0.092 36 V C 1.492 177.638 176.094 0.087 0.000 0.807 36 V CA 2.012 64.368 62.300 0.093 0.000 3.104 36 V CB -1.138 30.719 31.823 0.056 0.000 0.206 36 V HN 0.776 nan 8.190 nan 0.000 0.123 37 D N 0.051 120.495 120.400 0.073 0.000 2.349 37 D HA 0.142 4.781 4.640 -0.000 0.000 0.214 37 D C 0.504 176.920 176.300 0.194 0.000 1.063 37 D CA 0.167 54.203 54.000 0.061 0.000 0.847 37 D CB 0.267 41.072 40.800 0.008 0.000 0.933 37 D HN 0.558 nan 8.370 nan 0.000 0.513 38 K N 2.904 123.433 120.400 0.216 0.000 2.248 38 K HA 0.280 4.600 4.320 -0.000 0.000 0.281 38 K C -2.636 174.083 176.600 0.198 0.000 1.054 38 K CA -2.460 53.941 56.287 0.191 0.000 0.903 38 K CB 1.088 33.658 32.500 0.117 0.000 1.077 38 K HN -0.098 nan 8.250 nan 0.000 0.474 39 P HA 0.123 nan 4.420 nan 0.000 0.282 39 P C -0.091 177.159 177.300 -0.083 0.000 1.274 39 P CA 0.058 63.039 63.100 -0.199 0.000 0.770 39 P CB 0.742 32.292 31.700 -0.250 0.000 0.867 40 I N 1.069 121.607 120.570 -0.054 0.000 4.181 40 I HA 0.255 4.425 4.170 -0.000 0.000 0.331 40 I C 0.123 176.310 176.117 0.116 0.000 1.312 40 I CA 0.391 61.705 61.300 0.024 0.000 1.146 40 I CB 0.341 38.355 38.000 0.022 0.000 1.074 40 I HN 0.392 nan 8.210 nan 0.000 0.402 41 W N 1.057 122.279 121.300 -0.130 0.000 3.464 41 W HA 0.595 5.256 4.660 0.002 0.000 0.292 41 W C -1.833 174.599 176.519 -0.145 0.000 1.262 41 W CA -0.362 56.919 57.345 -0.106 0.000 1.202 41 W CB 1.098 30.516 29.460 -0.071 0.000 1.334 41 W HN -0.164 nan 8.180 nan 0.000 0.561 42 A N 1.392 123.615 122.820 -0.995 0.000 2.609 42 A HA 0.569 4.888 4.320 -0.000 0.000 0.291 42 A C 0.323 177.003 177.584 -1.506 0.000 1.096 42 A CA -0.009 51.430 52.037 -0.997 0.000 0.684 42 A CB 1.172 19.846 19.000 -0.543 0.000 1.282 42 A HN 0.960 nan 8.150 nan 0.000 0.412 43 T N -1.078 112.809 114.554 -1.112 0.000 3.113 43 T HA 0.064 4.414 4.350 -0.000 0.000 0.256 43 T C 0.445 174.827 174.700 -0.531 0.000 1.131 43 T CA 0.741 62.229 62.100 -1.020 0.000 1.074 43 T CB -0.464 67.754 68.868 -1.083 0.000 0.944 43 T HN 0.876 nan 8.240 nan 0.000 0.516 44 N N 1.514 119.953 118.700 -0.436 0.000 2.735 44 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 44 N C 0.355 175.764 175.510 -0.167 0.000 1.083 44 N CA 1.380 54.273 53.050 -0.262 0.000 0.703 44 N CB -1.990 36.370 38.487 -0.212 0.000 1.005 44 N HN 0.836 nan 8.380 nan 0.000 0.550 45 T N -3.643 110.811 114.554 -0.167 0.000 3.214 45 T HA 0.352 4.701 4.350 -0.000 0.000 0.264 45 T C 1.033 175.684 174.700 -0.081 0.000 1.012 45 T CA 0.039 62.082 62.100 -0.095 0.000 0.901 45 T CB 0.486 69.306 68.868 -0.079 0.000 1.070 45 T HN 0.387 nan 8.240 nan 0.000 0.561 46 G N 0.025 108.769 108.800 -0.093 0.000 2.380 46 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 46 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 46 G C 1.181 176.056 174.900 -0.041 0.000 1.298 46 G CA 0.024 45.085 45.100 -0.065 0.000 0.878 46 G HN 1.058 nan 8.290 nan 0.000 0.542 47 G N 1.293 110.077 108.800 -0.027 0.000 2.253 47 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 47 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 47 G C 1.399 176.293 174.900 -0.011 0.000 0.998 47 G CA 0.506 45.596 45.100 -0.016 0.000 0.621 47 G HN 0.671 nan 8.290 nan 0.000 0.524 48 L N -0.395 120.820 121.223 -0.014 0.000 2.191 48 L HA 0.150 4.490 4.340 -0.000 0.000 0.212 48 L C 1.265 178.137 176.870 0.004 0.000 1.103 48 L CA 2.025 56.862 54.840 -0.005 0.000 0.769 48 L CB -0.219 41.837 42.059 -0.005 0.000 0.908 48 L HN 0.541 nan 8.230 nan 0.000 0.438 49 D N -2.395 118.008 120.400 0.005 0.000 3.010 49 D HA 0.282 4.922 4.640 -0.000 0.000 0.353 49 D C -1.239 175.071 176.300 0.016 0.000 1.415 49 D CA -0.623 53.386 54.000 0.015 0.000 0.864 49 D CB 1.220 42.035 40.800 0.025 0.000 1.445 49 D HN -0.274 nan 8.370 nan 0.000 0.516 50 R N 0.196 120.712 120.500 0.026 0.000 2.673 50 R HA 0.619 4.958 4.340 -0.000 0.000 0.281 50 R C -0.508 175.818 176.300 0.043 0.000 0.991 50 R CA -0.343 55.773 56.100 0.028 0.000 0.896 50 R CB 1.246 31.560 30.300 0.023 0.000 1.201 50 R HN 0.453 nan 8.270 nan 0.000 0.457 51 R N 0.890 121.418 120.500 0.045 0.000 3.336 51 R HA -0.204 4.136 4.340 -0.000 0.000 0.260 51 R C -0.606 175.755 176.300 0.100 0.000 1.032 51 R CA 0.607 56.745 56.100 0.064 0.000 0.693 51 R CB -2.617 27.717 30.300 0.057 0.000 1.134 51 R HN 0.530 nan 8.270 nan 0.000 0.433 52 c N 1.409 120.063 118.600 0.089 0.000 2.700 52 c HA 0.174 4.743 4.570 -0.000 0.000 0.397 52 c C 1.237 175.428 174.090 0.170 0.000 1.301 52 c CA -0.304 56.091 56.329 0.111 0.000 2.219 52 c CB 0.136 42.671 42.510 0.042 0.000 2.699 52 c HN 0.479 nan 8.230 nan 0.000 0.669 53 H N 0.965 120.099 119.070 0.107 0.000 2.670 53 H HA 0.730 5.285 4.556 -0.001 0.000 0.361 53 H C -1.267 174.146 175.328 0.143 0.000 1.169 53 H CA -1.268 54.844 56.048 0.108 0.000 1.198 53 H CB 1.213 31.037 29.762 0.103 0.000 1.700 53 H HN 0.505 nan 8.280 nan 0.000 0.542 54 L N 1.575 122.905 121.223 0.179 0.000 2.296 54 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 54 L C -0.807 176.195 176.870 0.220 0.000 1.023 54 L CA -0.039 54.883 54.840 0.136 0.000 0.812 54 L CB 1.606 43.714 42.059 0.081 0.000 1.223 54 L HN 0.670 nan 8.230 nan 0.000 0.421 55 S N 5.676 121.519 115.700 0.239 0.000 2.502 55 S HA 0.586 5.055 4.470 -0.000 0.000 0.304 55 S C -0.549 174.168 174.600 0.194 0.000 1.097 55 S CA -0.525 57.830 58.200 0.259 0.000 1.045 55 S CB 1.487 64.894 63.200 0.344 0.000 1.019 55 S HN 0.688 nan 8.310 nan 0.000 0.481 56 M N 3.956 123.658 119.600 0.170 0.000 2.069 56 M HA 0.304 4.784 4.480 -0.000 0.000 0.349 56 M C -0.529 175.846 176.300 0.125 0.000 1.194 56 M CA 0.110 55.491 55.300 0.135 0.000 1.081 56 M CB 0.022 32.703 32.600 0.135 0.000 1.500 56 M HN 0.608 nan 8.290 nan 0.000 0.438 57 Q N 1.531 121.380 119.800 0.081 0.000 2.212 57 Q HA 0.392 4.731 4.340 -0.000 0.000 0.238 57 Q C 0.796 176.840 176.000 0.074 0.000 0.955 57 Q CA -0.153 55.702 55.803 0.086 0.000 0.906 57 Q CB 1.136 29.921 28.738 0.077 0.000 1.215 57 Q HN 0.852 nan 8.270 nan 0.000 0.478 58 S N -0.487 115.287 115.700 0.123 0.000 2.607 58 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 58 S C 0.726 175.448 174.600 0.203 0.000 0.969 58 S CA 0.782 59.105 58.200 0.205 0.000 0.927 58 S CB -0.129 63.174 63.200 0.172 0.000 0.772 58 S HN 0.724 nan 8.310 nan 0.000 0.533 59 D N 0.448 120.883 120.400 0.058 0.000 2.340 59 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 59 D C 1.425 177.570 176.300 -0.258 0.000 1.039 59 D CA 0.628 54.637 54.000 0.015 0.000 0.866 59 D CB -0.593 40.211 40.800 0.007 0.000 0.913 59 D HN 0.517 nan 8.370 nan 0.000 0.523 60 G N -0.018 108.395 108.800 -0.645 0.000 2.176 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 60 G C 0.036 174.601 174.900 -0.559 0.000 0.986 60 G CA -0.091 44.193 45.100 -1.360 0.000 0.643 60 G HN 0.519 nan 8.290 nan 0.000 0.522 61 N N 0.216 118.742 118.700 -0.290 0.000 2.479 61 N HA 0.588 5.327 4.740 -0.000 0.000 0.285 61 N C -0.369 175.092 175.510 -0.083 0.000 1.075 61 N CA -0.530 52.419 53.050 -0.169 0.000 0.967 61 N CB 1.270 39.680 38.487 -0.129 0.000 1.137 61 N HN 0.362 nan 8.380 nan 0.000 0.472 62 L N 4.328 125.531 121.223 -0.034 0.000 2.272 62 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 62 L C -1.325 175.625 176.870 0.133 0.000 1.032 62 L CA -0.456 54.443 54.840 0.098 0.000 0.810 62 L CB 0.998 43.167 42.059 0.184 0.000 1.205 62 L HN 0.246 nan 8.230 nan 0.000 0.422 63 V N 5.532 125.504 119.914 0.095 0.000 2.577 63 V HA 0.423 4.542 4.120 -0.000 0.000 0.303 63 V C -0.348 175.704 176.094 -0.070 0.000 1.042 63 V CA -0.852 61.414 62.300 -0.057 0.000 0.872 63 V CB 1.898 33.501 31.823 -0.367 0.000 0.998 63 V HN 0.447 nan 8.190 nan 0.000 0.423 64 V N 5.253 125.169 119.914 0.003 0.000 2.432 64 V HA 0.374 4.493 4.120 -0.000 0.000 0.271 64 V C -0.744 175.190 176.094 -0.266 0.000 1.046 64 V CA -0.230 62.032 62.300 -0.064 0.000 0.945 64 V CB 0.576 32.426 31.823 0.044 0.000 0.992 64 V HN 0.717 nan 8.190 nan 0.000 0.471 65 Y N 2.467 122.629 120.300 -0.228 0.000 2.409 65 Y HA 0.484 5.033 4.550 -0.002 0.000 0.339 65 Y C 0.788 176.574 175.900 -0.189 0.000 1.033 65 Y CA -0.588 57.349 58.100 -0.270 0.000 1.094 65 Y CB 2.021 40.150 38.460 -0.551 0.000 1.210 65 Y HN 0.716 nan 8.280 nan 0.000 0.456 66 S N 2.502 118.280 115.700 0.131 0.000 2.614 66 S HA 0.227 4.697 4.470 -0.000 0.000 0.265 66 S C -2.006 172.695 174.600 0.168 0.000 1.303 66 S CA -1.091 57.179 58.200 0.116 0.000 1.000 66 S CB 1.217 64.473 63.200 0.093 0.000 0.935 66 S HN 0.457 nan 8.310 nan 0.000 0.551 67 P HA -0.107 nan 4.420 nan 0.000 0.218 67 P C 0.681 178.048 177.300 0.111 0.000 1.146 67 P CA 1.247 64.430 63.100 0.137 0.000 0.813 67 P CB -0.113 31.640 31.700 0.089 0.000 0.778 68 R N -1.664 118.892 120.500 0.094 0.000 2.313 68 R HA 0.143 4.482 4.340 -0.000 0.000 0.199 68 R C 0.515 176.866 176.300 0.084 0.000 0.958 68 R CA 0.336 56.480 56.100 0.073 0.000 1.047 68 R CB -0.920 29.416 30.300 0.059 0.000 0.955 68 R HN 0.045 nan 8.270 nan 0.000 0.481 69 N N 0.279 119.058 118.700 0.131 0.000 2.926 69 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 69 N C -1.570 174.057 175.510 0.195 0.000 1.100 69 N CA 0.407 53.516 53.050 0.098 0.000 0.777 69 N CB -1.466 37.017 38.487 -0.008 0.000 1.112 69 N HN 0.431 nan 8.380 nan 0.000 0.552 70 N N 0.619 119.459 118.700 0.234 0.000 2.419 70 N HA 0.363 5.103 4.740 -0.000 0.000 0.277 70 N C -2.671 172.967 175.510 0.213 0.000 1.006 70 N CA -1.708 51.471 53.050 0.215 0.000 0.923 70 N CB 1.107 39.659 38.487 0.109 0.000 1.140 70 N HN 0.053 nan 8.380 nan 0.000 0.488 71 P HA -0.021 nan 4.420 nan 0.000 0.265 71 P C 0.252 177.498 177.300 -0.091 0.000 1.193 71 P CA 0.333 63.318 63.100 -0.191 0.000 0.765 71 P CB 0.469 32.043 31.700 -0.209 0.000 0.823 72 I N -1.408 119.112 120.570 -0.083 0.000 4.403 72 I HA 0.516 4.686 4.170 -0.000 0.000 0.331 72 I C -0.234 175.937 176.117 0.091 0.000 1.327 72 I CA -0.151 61.153 61.300 0.006 0.000 1.175 72 I CB 0.385 38.401 38.000 0.026 0.000 1.165 72 I HN 0.230 nan 8.210 nan 0.000 0.413 73 W N 1.768 122.984 121.300 -0.140 0.000 3.363 73 W HA 0.719 5.379 4.660 0.000 0.000 0.306 73 W C -1.911 174.532 176.519 -0.126 0.000 1.253 73 W CA -0.321 56.961 57.345 -0.103 0.000 1.195 73 W CB 1.751 31.168 29.460 -0.072 0.000 1.366 73 W HN 0.071 nan 8.180 nan 0.000 0.551 74 A N 1.712 123.914 122.820 -1.030 0.000 2.606 74 A HA 0.511 4.830 4.320 -0.000 0.000 0.293 74 A C 0.269 176.928 177.584 -1.542 0.000 1.082 74 A CA -0.028 51.438 52.037 -0.951 0.000 0.685 74 A CB 1.176 19.887 19.000 -0.482 0.000 1.284 74 A HN 1.053 nan 8.150 nan 0.000 0.408 75 S N 0.965 116.107 115.700 -0.930 0.000 2.515 75 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 75 S C 0.473 174.856 174.600 -0.361 0.000 0.987 75 S CA 0.755 58.618 58.200 -0.562 0.000 0.936 75 S CB -0.427 62.698 63.200 -0.125 0.000 0.766 75 S HN 1.029 nan 8.310 nan 0.000 0.528 76 N N 1.273 119.773 118.700 -0.332 0.000 2.758 76 N HA -0.112 4.628 4.740 -0.000 0.000 0.248 76 N C 0.012 175.431 175.510 -0.151 0.000 1.076 76 N CA 1.360 54.279 53.050 -0.219 0.000 0.696 76 N CB -2.196 36.173 38.487 -0.197 0.000 0.979 76 N HN 0.850 nan 8.380 nan 0.000 0.550 77 T N -3.512 110.950 114.554 -0.153 0.000 3.331 77 T HA 0.469 4.818 4.350 -0.000 0.000 0.282 77 T C 0.965 175.582 174.700 -0.137 0.000 1.010 77 T CA -0.016 62.009 62.100 -0.125 0.000 0.928 77 T CB 0.684 69.476 68.868 -0.127 0.000 1.154 77 T HN 0.376 nan 8.240 nan 0.000 0.516 78 G N -0.162 108.566 108.800 -0.119 0.000 2.580 78 G HA2 0.507 4.467 3.960 -0.000 0.000 0.278 78 G HA3 0.507 4.467 3.960 -0.000 0.000 0.278 78 G C 0.869 175.735 174.900 -0.057 0.000 1.212 78 G CA -0.295 44.740 45.100 -0.107 0.000 0.939 78 G HN 1.232 nan 8.290 nan 0.000 0.513 79 G N -1.448 107.336 108.800 -0.026 0.000 2.135 79 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.183 79 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.183 79 G C -0.070 174.859 174.900 0.048 0.000 1.004 79 G CA 0.433 45.539 45.100 0.011 0.000 0.677 79 G HN 0.935 nan 8.290 nan 0.000 0.512 80 E N 0.383 120.639 120.200 0.094 0.000 2.361 80 E HA 0.253 4.602 4.350 -0.000 0.000 0.270 80 E C -0.495 176.243 176.600 0.230 0.000 0.911 80 E CA -0.806 55.681 56.400 0.145 0.000 0.818 80 E CB 0.387 30.185 29.700 0.164 0.000 1.332 80 E HN 0.223 nan 8.360 nan 0.000 0.402 81 N N 3.342 122.136 118.700 0.158 0.000 2.497 81 N HA 0.411 5.151 4.740 -0.000 0.000 0.271 81 N C -0.242 175.356 175.510 0.146 0.000 1.142 81 N CA 1.025 54.175 53.050 0.167 0.000 0.965 81 N CB 1.149 39.697 38.487 0.101 0.000 1.077 81 N HN 0.691 nan 8.380 nan 0.000 0.462 82 G N 2.349 111.260 108.800 0.185 0.000 2.356 82 G HA2 0.050 4.010 3.960 -0.000 0.000 0.281 82 G HA3 0.050 4.010 3.960 -0.000 0.000 0.281 82 G C -1.773 173.145 174.900 0.031 0.000 1.246 82 G CA -0.674 44.440 45.100 0.023 0.000 0.889 82 G HN 0.587 nan 8.290 nan 0.000 0.486 83 N N -0.001 118.601 118.700 -0.164 0.000 2.372 83 N HA 0.672 5.412 4.740 -0.000 0.000 0.291 83 N C -1.588 173.797 175.510 -0.208 0.000 1.024 83 N CA -0.073 52.956 53.050 -0.035 0.000 0.873 83 N CB 1.922 40.410 38.487 0.002 0.000 1.206 83 N HN 0.399 nan 8.380 nan 0.000 0.486 84 Y N -0.603 119.761 120.300 0.108 0.000 2.634 84 Y HA 0.540 5.090 4.550 -0.000 0.000 0.340 84 Y C 0.148 176.108 175.900 0.100 0.000 1.058 84 Y CA -1.045 57.115 58.100 0.101 0.000 1.081 84 Y CB 1.502 40.010 38.460 0.080 0.000 1.295 84 Y HN 0.184 nan 8.280 nan 0.000 0.487 85 V N -1.527 118.529 119.914 0.237 0.000 2.789 85 V HA 0.615 4.734 4.120 -0.000 0.000 0.311 85 V C -0.898 175.254 176.094 0.097 0.000 1.073 85 V CA -1.237 61.109 62.300 0.076 0.000 0.921 85 V CB 1.155 32.941 31.823 -0.061 0.000 1.009 85 V HN 0.951 nan 8.190 nan 0.000 0.426 86 C N 5.016 124.330 119.300 0.024 0.000 2.285 86 C HA 0.825 5.285 4.460 -0.000 0.000 0.335 86 C C -0.022 174.945 174.990 -0.038 0.000 1.267 86 C CA 0.049 59.068 59.018 0.003 0.000 1.762 86 C CB -0.211 27.548 27.740 0.033 0.000 2.365 86 C HN 0.886 nan 8.230 nan 0.000 0.527 87 V N 8.042 127.935 119.914 -0.035 0.000 2.487 87 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 87 V C -0.031 176.006 176.094 -0.096 0.000 1.028 87 V CA -0.519 61.765 62.300 -0.026 0.000 0.860 87 V CB 1.664 33.532 31.823 0.075 0.000 0.991 87 V HN 0.837 nan 8.190 nan 0.000 0.427 88 L N 5.611 126.784 121.223 -0.082 0.000 2.295 88 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 88 L C 0.301 177.164 176.870 -0.011 0.000 1.079 88 L CA -0.083 54.698 54.840 -0.098 0.000 0.830 88 L CB 0.703 42.757 42.059 -0.009 0.000 1.200 88 L HN 0.757 nan 8.230 nan 0.000 0.438 89 Q N 3.107 122.895 119.800 -0.020 0.000 2.249 89 Q HA 0.120 4.460 4.340 -0.000 0.000 0.226 89 Q C 0.786 176.843 176.000 0.095 0.000 0.983 89 Q CA -0.591 55.231 55.803 0.032 0.000 0.930 89 Q CB 1.360 30.112 28.738 0.022 0.000 1.193 89 Q HN 0.560 nan 8.270 nan 0.000 0.508 90 K N 0.184 120.643 120.400 0.097 0.000 2.209 90 K HA -0.170 4.149 4.320 -0.000 0.000 0.204 90 K C 0.551 177.259 176.600 0.180 0.000 1.048 90 K CA 1.842 58.212 56.287 0.138 0.000 0.940 90 K CB -0.001 32.545 32.500 0.077 0.000 0.729 90 K HN 0.571 nan 8.250 nan 0.000 0.451 91 D N 0.542 121.000 120.400 0.097 0.000 2.319 91 D HA -0.025 4.615 4.640 -0.000 0.000 0.230 91 D C 0.593 176.874 176.300 -0.032 0.000 1.094 91 D CA -0.167 53.870 54.000 0.061 0.000 0.856 91 D CB 0.204 41.016 40.800 0.019 0.000 0.915 91 D HN 0.427 nan 8.370 nan 0.000 0.517 92 R N -1.671 118.756 120.500 -0.121 0.000 3.728 92 R HA -0.178 4.162 4.340 -0.000 0.000 0.478 92 R C -0.484 175.615 176.300 -0.334 0.000 0.932 92 R CA 0.608 56.408 56.100 -0.501 0.000 1.317 92 R CB -1.724 28.106 30.300 -0.784 0.000 1.987 92 R HN 0.226 nan 8.270 nan 0.000 0.509 93 N N 0.161 118.736 118.700 -0.209 0.000 2.515 93 N HA 0.328 5.068 4.740 -0.000 0.000 0.279 93 N C -0.813 174.526 175.510 -0.284 0.000 1.164 93 N CA -0.020 52.888 53.050 -0.237 0.000 0.982 93 N CB 1.417 39.805 38.487 -0.164 0.000 1.170 93 N HN 0.061 nan 8.380 nan 0.000 0.474 94 V N 2.273 121.946 119.914 -0.403 0.000 2.417 94 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 94 V C -0.277 175.583 176.094 -0.391 0.000 1.024 94 V CA -0.647 61.364 62.300 -0.481 0.000 0.861 94 V CB 1.503 32.811 31.823 -0.859 0.000 0.985 94 V HN 0.333 nan 8.190 nan 0.000 0.436 95 V N 6.114 125.853 119.914 -0.293 0.000 2.760 95 V HA 0.520 4.640 4.120 -0.000 0.000 0.309 95 V C -0.412 175.497 176.094 -0.307 0.000 1.077 95 V CA -0.542 61.556 62.300 -0.336 0.000 0.910 95 V CB 2.250 33.844 31.823 -0.382 0.000 1.008 95 V HN 0.692 nan 8.190 nan 0.000 0.424 96 I N 4.507 124.895 120.570 -0.303 0.000 2.331 96 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 96 I C -1.073 174.901 176.117 -0.239 0.000 0.998 96 I CA -0.276 60.927 61.300 -0.162 0.000 1.267 96 I CB 0.884 38.838 38.000 -0.077 0.000 1.386 96 I HN 0.513 nan 8.210 nan 0.000 0.476 97 Y N 3.936 124.283 120.300 0.080 0.000 2.409 97 Y HA 0.821 5.371 4.550 -0.000 0.000 0.343 97 Y C 0.551 176.550 175.900 0.164 0.000 0.973 97 Y CA -0.697 57.458 58.100 0.091 0.000 1.064 97 Y CB 2.322 40.804 38.460 0.037 0.000 1.207 97 Y HN 0.680 nan 8.280 nan 0.000 0.452 98 G N 0.162 109.127 108.800 0.276 0.000 2.316 98 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 98 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 98 G C -0.839 174.025 174.900 -0.060 0.000 1.399 98 G CA -0.608 44.476 45.100 -0.027 0.000 0.833 98 G HN 0.671 nan 8.290 nan 0.000 0.565 99 T N -1.328 113.094 114.554 -0.219 0.000 2.771 99 T HA 0.692 5.041 4.350 -0.000 0.000 0.290 99 T C 1.020 175.619 174.700 -0.168 0.000 1.005 99 T CA 0.549 62.405 62.100 -0.407 0.000 0.944 99 T CB 1.012 69.658 68.868 -0.370 0.000 1.147 99 T HN 2.096 nan 8.240 nan 0.000 0.534 100 A N 0.988 123.723 122.820 -0.140 0.000 2.522 100 A HA 0.308 4.628 4.320 -0.000 0.000 0.256 100 A C 1.476 179.061 177.584 0.000 0.000 1.086 100 A CA -0.595 51.418 52.037 -0.040 0.000 0.763 100 A CB -0.033 18.946 19.000 -0.035 0.000 1.024 100 A HN 0.762 nan 8.150 nan 0.000 0.502 101 R N 0.833 121.367 120.500 0.057 0.000 2.156 101 R HA 0.078 4.418 4.340 -0.000 0.000 0.207 101 R C -0.301 176.118 176.300 0.198 0.000 1.040 101 R CA 0.567 56.726 56.100 0.099 0.000 1.013 101 R CB 0.013 30.370 30.300 0.095 0.000 0.931 101 R HN 0.835 nan 8.270 nan 0.000 0.465 102 W N -0.506 120.781 121.300 -0.021 0.000 3.363 102 W HA 0.553 5.212 4.660 -0.001 0.000 0.306 102 W C -2.011 174.498 176.519 -0.015 0.000 1.253 102 W CA -0.684 56.651 57.345 -0.017 0.000 1.195 102 W CB 1.437 30.887 29.460 -0.016 0.000 1.366 102 W HN -0.000 nan 8.180 nan 0.000 0.551 103 A N 2.088 124.356 122.820 -0.921 0.000 2.549 103 A HA 0.499 4.819 4.320 -0.000 0.000 0.297 103 A C 0.538 177.342 177.584 -1.300 0.000 1.061 103 A CA 0.026 51.538 52.037 -0.874 0.000 0.690 103 A CB 1.251 20.013 19.000 -0.398 0.000 1.287 103 A HN 1.034 nan 8.150 nan 0.000 0.402 104 T N -1.052 112.907 114.554 -0.992 0.000 2.929 104 T HA 0.247 4.596 4.350 -0.000 0.000 0.271 104 T C 1.487 175.974 174.700 -0.355 0.000 1.085 104 T CA 1.399 63.147 62.100 -0.587 0.000 1.125 104 T CB -0.443 68.262 68.868 -0.272 0.000 0.874 104 T HN 2.664 nan 8.240 nan 0.000 0.494 105 G N 1.455 110.070 108.800 -0.309 0.000 2.225 105 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.264 105 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.264 105 G C 0.480 175.300 174.900 -0.132 0.000 1.060 105 G CA 0.539 45.523 45.100 -0.193 0.000 0.833 105 G HN 1.091 nan 8.290 nan 0.000 0.498 106 T N -1.692 112.785 114.554 -0.128 0.000 3.174 106 T HA 0.293 4.643 4.350 -0.000 0.000 0.269 106 T C 0.851 175.493 174.700 -0.098 0.000 1.017 106 T CA 0.149 62.193 62.100 -0.093 0.000 0.899 106 T CB 0.147 68.968 68.868 -0.078 0.000 1.077 106 T HN 0.746 nan 8.240 nan 0.000 0.552 107 N N 2.715 121.341 118.700 -0.124 0.000 2.415 107 N HA 0.269 5.009 4.740 -0.000 0.000 0.248 107 N C 0.107 175.509 175.510 -0.181 0.000 1.271 107 N CA -0.573 52.375 53.050 -0.170 0.000 0.913 107 N CB 1.122 39.476 38.487 -0.221 0.000 1.129 107 N HN 0.660 nan 8.380 nan 0.000 0.444 108 I N -3.384 117.050 120.570 -0.227 0.000 2.957 108 I HA 0.626 4.795 4.170 -0.000 0.000 0.310 108 I C -0.865 175.071 176.117 -0.301 0.000 1.063 108 I CA -0.930 60.260 61.300 -0.182 0.000 1.033 108 I CB 1.979 39.922 38.000 -0.095 0.000 1.230 108 I HN 0.549 nan 8.210 nan 0.000 0.447 109 H N 0.000 119.046 119.070 -0.039 0.000 2.539 109 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 109 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 109 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 109 H HN 0.000 nan 8.280 nan 0.000 0.496