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 3kjk_1_G DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.019 0.000 2.045 2 D CA 0.000 54.003 54.000 0.006 0.000 0.868 2 D CB 0.000 40.806 40.800 0.009 0.000 0.688 3 I N 2.233 122.775 120.570 -0.047 0.000 2.342 3 I HA 0.400 4.570 4.170 0.000 0.000 0.291 3 I C 0.146 176.107 176.117 -0.260 0.000 1.010 3 I CA -0.631 60.562 61.300 -0.178 0.000 1.308 3 I CB 0.650 38.500 38.000 -0.249 0.000 1.400 3 I HN 0.006 nan 8.210 nan 0.000 0.488 4 R N 6.272 126.592 120.500 -0.300 0.000 2.343 4 R HA 0.423 4.763 4.340 0.000 0.000 0.320 4 R C -1.458 174.503 176.300 -0.565 0.000 0.956 4 R CA -0.835 55.054 56.100 -0.351 0.000 0.836 4 R CB 1.210 31.364 30.300 -0.243 0.000 1.151 4 R HN 0.451 nan 8.270 nan 0.000 0.450 5 Y N 2.580 122.660 120.300 -0.366 0.000 2.326 5 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 5 Y C -0.026 175.608 175.900 -0.443 0.000 1.023 5 Y CA -0.494 57.453 58.100 -0.255 0.000 1.143 5 Y CB 0.994 39.375 38.460 -0.130 0.000 1.183 5 Y HN 0.368 nan 8.280 nan 0.000 0.485 6 F N 0.468 120.495 119.950 0.128 0.000 2.482 6 F HA 0.546 5.074 4.527 0.000 0.000 0.331 6 F C 0.841 176.627 175.800 -0.023 0.000 1.115 6 F CA -1.274 56.790 58.000 0.107 0.000 0.955 6 F CB 2.044 41.138 39.000 0.155 0.000 1.136 6 F HN 0.716 nan 8.300 nan 0.000 0.452 7 G N 1.727 110.654 108.800 0.211 0.000 2.323 7 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 7 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 7 G C 0.043 174.901 174.900 -0.070 0.000 1.040 7 G CA 0.066 45.205 45.100 0.064 0.000 0.942 7 G HN 0.714 nan 8.290 nan 0.000 0.506 8 T N 0.966 115.500 114.554 -0.034 0.000 2.908 8 T HA 0.458 4.809 4.350 0.000 0.000 0.301 8 T C 1.086 175.681 174.700 -0.175 0.000 1.019 8 T CA 0.986 63.025 62.100 -0.102 0.000 1.152 8 T CB 1.011 69.828 68.868 -0.084 0.000 0.966 8 T HN 1.120 nan 8.240 nan 0.000 0.540 9 T N 0.597 114.976 114.554 -0.292 0.000 2.883 9 T HA 0.515 4.865 4.350 0.000 0.000 0.284 9 T C -2.071 172.507 174.700 -0.204 0.000 1.041 9 T CA -1.983 59.944 62.100 -0.289 0.000 1.007 9 T CB 1.193 69.767 68.868 -0.489 0.000 1.220 9 T HN 0.154 nan 8.240 nan 0.000 0.552 10 P HA 0.146 nan 4.420 nan 0.000 0.228 10 P C 1.219 178.482 177.300 -0.062 0.000 1.151 10 P CA 0.571 63.618 63.100 -0.088 0.000 0.770 10 P CB 0.176 31.843 31.700 -0.055 0.000 0.786 11 R N -1.397 119.060 120.500 -0.072 0.000 2.164 11 R HA 0.118 4.458 4.340 0.000 0.000 0.198 11 R C -0.015 176.371 176.300 0.143 0.000 1.028 11 R CA 0.405 56.540 56.100 0.059 0.000 1.083 11 R CB 0.489 30.898 30.300 0.181 0.000 1.026 11 R HN 0.188 nan 8.270 nan 0.000 0.514 12 Y N -3.104 117.190 120.300 -0.011 0.000 2.656 12 Y HA 0.592 5.142 4.550 0.000 0.000 0.334 12 Y C -1.459 174.432 175.900 -0.015 0.000 1.179 12 Y CA -1.328 56.766 58.100 -0.009 0.000 1.050 12 Y CB 1.106 39.559 38.460 -0.011 0.000 1.308 12 Y HN -0.276 nan 8.280 nan 0.000 0.456 13 S N 1.863 117.645 115.700 0.138 0.000 2.509 13 S HA 0.220 4.690 4.470 0.000 0.000 0.297 13 S C 0.532 175.202 174.600 0.117 0.000 1.118 13 S CA -0.792 57.444 58.200 0.061 0.000 1.074 13 S CB 1.438 64.741 63.200 0.173 0.000 1.038 13 S HN 0.748 nan 8.310 nan 0.000 0.498 14 E N 1.287 121.406 120.200 -0.136 0.000 2.118 14 E HA -0.060 4.291 4.350 0.000 0.000 0.195 14 E C 0.560 176.943 176.600 -0.362 0.000 0.992 14 E CA 0.750 56.883 56.400 -0.445 0.000 0.804 14 E CB 0.064 28.884 29.700 -1.468 0.000 0.741 14 E HN 0.626 nan 8.360 nan 0.000 0.458 15 A N 0.213 122.943 122.820 -0.149 0.000 2.488 15 A HA 0.530 4.850 4.320 0.000 0.000 0.298 15 A C -1.012 176.734 177.584 0.270 0.000 1.044 15 A CA -0.602 51.468 52.037 0.055 0.000 0.693 15 A CB 1.933 20.934 19.000 0.001 0.000 1.272 15 A HN -0.061 nan 8.150 nan 0.000 0.402 16 V N 1.246 121.300 119.914 0.234 0.000 2.540 16 V HA 0.779 4.899 4.120 0.000 0.000 0.302 16 V C 0.629 176.853 176.094 0.217 0.000 1.035 16 V CA -0.001 62.398 62.300 0.164 0.000 0.873 16 V CB 1.974 33.829 31.823 0.054 0.000 0.992 16 V HN 1.318 nan 8.190 nan 0.000 0.428 17 G N 2.718 111.630 108.800 0.186 0.000 2.461 17 G HA2 0.776 4.737 3.960 0.000 0.000 0.323 17 G HA3 0.776 4.737 3.960 0.000 0.000 0.323 17 G C -0.833 174.114 174.900 0.079 0.000 1.229 17 G CA -0.373 44.843 45.100 0.192 0.000 0.941 17 G HN 1.205 nan 8.290 nan 0.000 0.477 18 A N 2.257 125.139 122.820 0.104 0.000 2.466 18 A HA 0.597 4.917 4.320 0.000 0.000 0.284 18 A C 0.061 177.690 177.584 0.076 0.000 1.049 18 A CA -0.851 51.227 52.037 0.069 0.000 0.760 18 A CB 0.529 19.569 19.000 0.067 0.000 1.274 18 A HN 0.890 nan 8.150 nan 0.000 0.412 19 N N 1.331 120.061 118.700 0.051 0.000 2.726 19 N HA -0.154 4.586 4.740 0.000 0.000 0.287 19 N C 1.345 176.880 175.510 0.041 0.000 1.052 19 N CA 2.962 56.038 53.050 0.043 0.000 0.805 19 N CB -0.417 38.092 38.487 0.037 0.000 0.944 19 N HN 2.166 nan 8.380 nan 0.000 0.574 20 G N -1.343 107.478 108.800 0.035 0.000 2.299 20 G HA2 -0.314 3.646 3.960 0.000 0.000 0.237 20 G HA3 -0.314 3.646 3.960 0.000 0.000 0.237 20 G C 0.174 175.078 174.900 0.007 0.000 1.027 20 G CA 0.279 45.390 45.100 0.018 0.000 0.619 20 G HN 0.457 nan 8.290 nan 0.000 0.513 21 L N 0.986 122.224 121.223 0.024 0.000 2.357 21 L HA 0.741 5.081 4.340 0.000 0.000 0.273 21 L C 0.318 177.177 176.870 -0.018 0.000 1.080 21 L CA -0.776 54.049 54.840 -0.026 0.000 0.803 21 L CB 1.402 43.478 42.059 0.028 0.000 1.174 21 L HN 0.171 nan 8.230 nan 0.000 0.443 22 I N 1.843 122.309 120.570 -0.172 0.000 2.499 22 I HA 0.317 4.487 4.170 0.000 0.000 0.288 22 I C -1.234 174.711 176.117 -0.287 0.000 1.048 22 I CA -0.201 61.043 61.300 -0.094 0.000 1.062 22 I CB 1.984 39.940 38.000 -0.073 0.000 1.238 22 I HN 0.294 nan 8.210 nan 0.000 0.426 23 F N 6.295 126.266 119.950 0.035 0.000 2.445 23 F HA 0.494 5.021 4.527 0.000 0.000 0.348 23 F C -0.077 175.741 175.800 0.030 0.000 1.125 23 F CA -0.535 57.487 58.000 0.037 0.000 0.983 23 F CB 1.223 40.244 39.000 0.035 0.000 1.198 23 F HN 0.089 nan 8.300 nan 0.000 0.436 24 L N 2.052 123.362 121.223 0.144 0.000 2.399 24 L HA 0.392 4.732 4.340 0.000 0.000 0.266 24 L C 0.730 177.644 176.870 0.074 0.000 1.114 24 L CA -0.562 54.324 54.840 0.077 0.000 0.804 24 L CB 1.169 43.265 42.059 0.062 0.000 1.146 24 L HN 0.523 nan 8.230 nan 0.000 0.451 25 S N 0.481 116.181 115.700 -0.001 0.000 2.589 25 S HA 0.231 4.701 4.470 0.000 0.000 0.265 25 S C 0.596 175.168 174.600 -0.046 0.000 1.342 25 S CA -0.215 57.961 58.200 -0.040 0.000 1.005 25 S CB 1.157 64.287 63.200 -0.117 0.000 0.909 25 S HN 0.779 nan 8.310 nan 0.000 0.555 29 P HA 0.379 nan 4.420 nan 0.000 0.268 29 P C 0.011 177.151 177.300 -0.267 0.000 1.204 29 P CA 0.352 63.242 63.100 -0.350 0.000 0.768 29 P CB 0.595 32.167 31.700 -0.213 0.000 0.842 30 E N 0.802 120.941 120.200 -0.101 0.000 2.434 30 E HA 0.115 4.465 4.350 0.000 0.000 0.207 30 E C 0.144 176.765 176.600 0.035 0.000 0.929 30 E CA 0.178 56.577 56.400 -0.002 0.000 1.001 30 E CB 0.329 30.035 29.700 0.009 0.000 1.016 30 E HN 0.474 nan 8.360 nan 0.000 0.502 31 N N 0.030 118.738 118.700 0.014 0.000 2.405 31 N HA 0.460 5.201 4.740 0.000 0.000 0.285 31 N C -0.321 175.205 175.510 0.027 0.000 1.262 31 N CA 0.093 53.159 53.050 0.028 0.000 0.773 31 N CB 2.174 40.670 38.487 0.016 0.000 1.490 31 N HN 0.125 nan 8.380 nan 0.000 0.486 32 G N 0.321 109.142 108.800 0.035 0.000 2.692 32 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 32 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 32 G C -0.074 174.857 174.900 0.051 0.000 1.243 32 G CA -0.386 44.734 45.100 0.034 0.000 0.782 32 G HN 0.633 nan 8.290 nan 0.000 0.625 33 E N -0.590 119.637 120.200 0.045 0.000 2.228 33 E HA 0.103 4.454 4.350 0.000 0.000 0.197 33 E C 1.834 178.463 176.600 0.048 0.000 0.909 33 E CA 0.737 57.167 56.400 0.051 0.000 0.911 33 E CB 0.162 29.886 29.700 0.041 0.000 0.887 33 E HN 0.904 nan 8.360 nan 0.000 0.481 34 T N -1.124 113.452 114.554 0.036 0.000 2.828 34 T HA 0.358 4.709 4.350 0.000 0.000 0.290 34 T C 1.294 176.013 174.700 0.032 0.000 1.019 34 T CA -0.015 62.104 62.100 0.033 0.000 1.031 34 T CB 1.592 70.475 68.868 0.025 0.000 1.001 34 T HN 0.067 nan 8.240 nan 0.000 0.531 35 A N 1.619 124.458 122.820 0.032 0.000 1.917 35 A HA 0.064 4.385 4.320 0.000 0.000 0.219 35 A C 2.666 180.259 177.584 0.016 0.000 1.182 35 A CA 2.164 54.218 52.037 0.028 0.000 0.633 35 A CB -1.598 17.420 19.000 0.031 0.000 0.819 35 A HN 1.278 nan 8.150 nan 0.000 0.448 36 A N -0.348 122.481 122.820 0.014 0.000 1.877 36 A HA -0.170 4.150 4.320 0.000 0.000 0.216 36 A C 1.929 179.514 177.584 0.002 0.000 1.186 36 A CA 1.702 53.745 52.037 0.009 0.000 0.620 36 A CB -0.583 18.424 19.000 0.013 0.000 0.822 36 A HN 0.638 nan 8.150 nan 0.000 0.443 37 E N -0.370 119.834 120.200 0.006 0.000 2.077 37 E HA -0.222 4.128 4.350 0.000 0.000 0.193 37 E C 2.346 178.940 176.600 -0.010 0.000 0.989 37 E CA 1.428 57.829 56.400 0.002 0.000 0.800 37 E CB -0.205 29.502 29.700 0.011 0.000 0.746 37 E HN 0.705 nan 8.360 nan 0.000 0.452 38 Q N 0.052 119.850 119.800 -0.004 0.000 2.079 38 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 38 Q C 2.331 178.301 176.000 -0.050 0.000 0.974 38 Q CA 1.659 57.450 55.803 -0.020 0.000 0.840 38 Q CB -0.135 28.605 28.738 0.005 0.000 0.898 38 Q HN 0.262 nan 8.270 nan 0.000 0.430 39 T N 1.311 115.841 114.554 -0.040 0.000 2.652 39 T HA -0.223 4.127 4.350 0.000 0.000 0.267 39 T C 1.961 176.592 174.700 -0.115 0.000 1.039 39 T CA 1.444 63.506 62.100 -0.063 0.000 1.153 39 T CB -0.430 68.423 68.868 -0.025 0.000 0.863 39 T HN 0.422 nan 8.240 nan 0.000 0.428 40 A N 1.535 124.303 122.820 -0.087 0.000 1.892 40 A HA -0.231 4.089 4.320 0.000 0.000 0.218 40 A C 2.103 179.619 177.584 -0.114 0.000 1.188 40 A CA 2.385 54.361 52.037 -0.101 0.000 0.631 40 A CB -1.071 17.903 19.000 -0.043 0.000 0.822 40 A HN 0.579 nan 8.150 nan 0.000 0.447 41 D N -0.993 119.358 120.400 -0.082 0.000 2.117 41 D HA -0.115 4.525 4.640 0.000 0.000 0.197 41 D C 1.747 177.989 176.300 -0.097 0.000 0.987 41 D CA 1.456 55.413 54.000 -0.072 0.000 0.829 41 D CB -0.037 40.730 40.800 -0.054 0.000 0.961 41 D HN 0.140 nan 8.370 nan 0.000 0.460 42 V N 0.287 120.126 119.914 -0.126 0.000 2.358 42 V HA -0.191 3.930 4.120 0.000 0.000 0.246 42 V C 2.463 178.446 176.094 -0.184 0.000 1.047 42 V CA 1.224 63.441 62.300 -0.137 0.000 1.035 42 V CB -0.396 31.344 31.823 -0.137 0.000 0.658 42 V HN 0.335 nan 8.190 nan 0.000 0.452 43 L N -0.094 120.930 121.223 -0.331 0.000 2.141 43 L HA -0.080 4.260 4.340 0.000 0.000 0.209 43 L C 2.649 179.342 176.870 -0.295 0.000 1.094 43 L CA 1.273 55.735 54.840 -0.631 0.000 0.763 43 L CB -0.716 40.553 42.059 -1.316 0.000 0.908 43 L HN 0.347 nan 8.230 nan 0.000 0.437 44 A N -0.452 122.278 122.820 -0.151 0.000 1.930 44 A HA -0.212 4.108 4.320 0.000 0.000 0.217 44 A C 2.238 179.811 177.584 -0.018 0.000 1.175 44 A CA 1.260 53.279 52.037 -0.029 0.000 0.627 44 A CB -0.327 18.654 19.000 -0.031 0.000 0.815 44 A HN 0.433 nan 8.150 nan 0.000 0.443 45 Q N -0.466 119.323 119.800 -0.017 0.000 2.050 45 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 45 Q C 2.030 178.113 176.000 0.139 0.000 0.980 45 Q CA 1.599 57.432 55.803 0.049 0.000 0.840 45 Q CB -0.333 28.473 28.738 0.114 0.000 0.898 45 Q HN 0.723 nan 8.270 nan 0.000 0.424 46 I N 1.168 121.812 120.570 0.122 0.000 2.194 46 I HA -0.318 3.852 4.170 0.000 0.000 0.246 46 I C 1.675 177.914 176.117 0.204 0.000 1.093 46 I CA 1.119 62.529 61.300 0.183 0.000 1.355 46 I CB -0.295 37.764 38.000 0.098 0.000 1.046 46 I HN 0.196 nan 8.210 nan 0.000 0.413 47 D N 0.351 120.864 120.400 0.188 0.000 2.149 47 D HA -0.201 4.439 4.640 0.000 0.000 0.198 47 D C 2.286 178.605 176.300 0.032 0.000 0.990 47 D CA 1.208 55.308 54.000 0.166 0.000 0.839 47 D CB -0.160 40.753 40.800 0.188 0.000 0.948 47 D HN 0.176 nan 8.370 nan 0.000 0.460 48 R N -0.833 119.628 120.500 -0.066 0.000 2.073 48 R HA -0.061 4.279 4.340 0.000 0.000 0.229 48 R C 2.208 178.326 176.300 -0.304 0.000 1.120 48 R CA 1.167 57.113 56.100 -0.257 0.000 0.967 48 R CB -0.330 29.693 30.300 -0.462 0.000 0.862 48 R HN 0.259 nan 8.270 nan 0.000 0.436 49 W N -0.063 121.231 121.300 -0.010 0.000 2.453 49 W HA 0.039 4.699 4.660 0.000 0.000 0.289 49 W C 1.706 178.157 176.519 -0.114 0.000 1.215 49 W CA 0.195 57.510 57.345 -0.051 0.000 1.297 49 W CB -0.169 29.283 29.460 -0.013 0.000 1.113 49 W HN 0.045 nan 8.180 nan 0.000 0.551 50 L N 0.250 121.559 121.223 0.143 0.000 1.990 50 L HA -0.301 4.039 4.340 0.000 0.000 0.213 50 L C 2.686 179.535 176.870 -0.035 0.000 1.072 50 L CA 1.588 56.453 54.840 0.042 0.000 0.755 50 L CB -1.364 40.738 42.059 0.073 0.000 0.889 50 L HN 0.036 nan 8.230 nan 0.000 0.432 51 A N -0.621 122.177 122.820 -0.038 0.000 1.883 51 A HA -0.236 4.084 4.320 0.000 0.000 0.217 51 A C 2.202 179.734 177.584 -0.086 0.000 1.186 51 A CA 1.672 53.669 52.037 -0.066 0.000 0.624 51 A CB -0.513 18.445 19.000 -0.069 0.000 0.822 51 A HN 0.384 nan 8.150 nan 0.000 0.444 52 E N -0.622 119.518 120.200 -0.100 0.000 2.160 52 E HA -0.182 4.168 4.350 0.000 0.000 0.195 52 E C 1.676 178.113 176.600 -0.271 0.000 0.991 52 E CA 1.318 57.660 56.400 -0.098 0.000 0.810 52 E CB -0.345 29.356 29.700 0.002 0.000 0.742 52 E HN 0.653 nan 8.360 nan 0.000 0.466 53 C N -0.176 118.890 119.300 -0.389 0.000 2.791 53 C HA 0.306 4.766 4.460 0.000 0.000 0.270 53 C C 1.346 176.221 174.990 -0.191 0.000 1.257 53 C CA 0.245 58.943 59.018 -0.533 0.000 1.699 53 C CB -0.656 26.776 27.740 -0.513 0.000 1.904 53 C HN 0.547 nan 8.230 nan 0.000 0.603 54 G N 1.572 110.299 108.800 -0.122 0.000 2.248 54 G HA2 -0.146 3.814 3.960 0.000 0.000 0.263 54 G HA3 -0.146 3.814 3.960 0.000 0.000 0.263 54 G C -0.042 174.788 174.900 -0.117 0.000 1.082 54 G CA 0.575 45.623 45.100 -0.086 0.000 0.863 54 G HN 0.642 nan 8.290 nan 0.000 0.495 55 S N -0.945 114.689 115.700 -0.110 0.000 2.794 55 S HA 0.827 5.297 4.470 0.000 0.000 0.299 55 S C -1.019 173.548 174.600 -0.055 0.000 1.179 55 S CA 0.564 58.698 58.200 -0.110 0.000 0.838 55 S CB 1.878 65.035 63.200 -0.071 0.000 1.206 55 S HN 1.096 nan 8.310 nan 0.000 0.523 56 D N -0.719 119.681 120.400 -0.000 0.000 2.692 56 D HA 0.291 4.931 4.640 0.000 0.000 0.303 56 D C 0.163 176.470 176.300 0.012 0.000 1.278 56 D CA -0.693 53.315 54.000 0.014 0.000 0.852 56 D CB 0.361 41.165 40.800 0.006 0.000 1.375 56 D HN 0.527 nan 8.370 nan 0.000 0.453 57 K N -0.702 119.636 120.400 -0.103 0.000 2.283 57 K HA 0.048 4.368 4.320 0.000 0.000 0.202 57 K C 1.409 177.838 176.600 -0.285 0.000 1.048 57 K CA 1.090 57.212 56.287 -0.275 0.000 0.948 57 K CB -0.293 31.719 32.500 -0.814 0.000 0.742 57 K HN 0.324 nan 8.250 nan 0.000 0.458 58 A N 1.151 123.845 122.820 -0.210 0.000 2.235 58 A HA -0.033 4.287 4.320 0.000 0.000 0.208 58 A C 0.335 177.691 177.584 -0.382 0.000 1.172 58 A CA 0.603 52.480 52.037 -0.266 0.000 0.786 58 A CB -0.488 18.371 19.000 -0.235 0.000 0.804 58 A HN 0.486 nan 8.150 nan 0.000 0.479 59 H N -1.880 117.128 119.070 -0.104 0.000 2.649 59 H HA 0.322 4.878 4.556 0.000 0.000 0.258 59 H C -0.538 174.758 175.328 -0.053 0.000 1.165 59 H CA -0.360 55.646 56.048 -0.070 0.000 1.006 59 H CB 0.608 30.333 29.762 -0.062 0.000 1.743 59 H HN 0.132 nan 8.280 nan 0.000 0.609 60 V N 2.217 122.139 119.914 0.014 0.000 2.508 60 V HA -0.009 4.111 4.120 0.000 0.000 0.281 60 V C 1.247 177.355 176.094 0.023 0.000 1.041 60 V CA 0.259 62.582 62.300 0.038 0.000 1.016 60 V CB 1.016 32.894 31.823 0.091 0.000 0.984 60 V HN 0.522 nan 8.190 nan 0.000 0.478 61 L N 2.563 123.793 121.223 0.013 0.000 2.168 61 L HA 0.280 4.621 4.340 0.000 0.000 0.203 61 L C 0.532 177.421 176.870 0.033 0.000 1.078 61 L CA 0.851 55.694 54.840 0.005 0.000 0.780 61 L CB 0.116 42.158 42.059 -0.028 0.000 0.939 61 L HN 0.674 nan 8.230 nan 0.000 0.451 62 D N -0.781 119.646 120.400 0.046 0.000 2.927 62 D HA 0.600 5.241 4.640 0.000 0.000 0.219 62 D C -1.421 174.934 176.300 0.092 0.000 1.248 62 D CA -0.169 53.865 54.000 0.058 0.000 0.861 62 D CB 2.110 42.925 40.800 0.025 0.000 1.677 62 D HN 0.077 nan 8.370 nan 0.000 0.511 63 A N 2.420 125.296 122.820 0.093 0.000 2.381 63 A HA 0.624 4.944 4.320 0.000 0.000 0.299 63 A C -1.372 176.166 177.584 -0.077 0.000 1.049 63 A CA -0.626 51.454 52.037 0.072 0.000 0.715 63 A CB 1.470 20.614 19.000 0.239 0.000 1.222 63 A HN 0.368 nan 8.150 nan 0.000 0.428 64 V N 3.744 123.585 119.914 -0.122 0.000 2.370 64 V HA 0.401 4.522 4.120 0.000 0.000 0.283 64 V C -0.270 175.560 176.094 -0.439 0.000 1.023 64 V CA -0.135 61.980 62.300 -0.308 0.000 0.857 64 V CB 1.148 32.769 31.823 -0.337 0.000 0.985 64 V HN 0.717 nan 8.190 nan 0.000 0.443 65 I N 5.629 125.907 120.570 -0.487 0.000 2.330 65 I HA 0.391 4.561 4.170 0.000 0.000 0.289 65 I C -1.003 174.875 176.117 -0.399 0.000 1.001 65 I CA -0.462 60.610 61.300 -0.381 0.000 1.193 65 I CB 0.955 38.751 38.000 -0.340 0.000 1.345 65 I HN 0.501 nan 8.210 nan 0.000 0.461 66 Y N 6.626 126.904 120.300 -0.037 0.000 2.341 66 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 66 Y C -0.059 175.841 175.900 0.001 0.000 0.997 66 Y CA -0.601 57.492 58.100 -0.013 0.000 1.149 66 Y CB 0.840 39.299 38.460 -0.001 0.000 1.171 66 Y HN 0.341 nan 8.280 nan 0.000 0.494 67 L N 3.863 125.170 121.223 0.139 0.000 2.317 67 L HA 0.483 4.823 4.340 0.000 0.000 0.281 67 L C 1.552 178.485 176.870 0.106 0.000 1.024 67 L CA -0.762 54.142 54.840 0.106 0.000 0.810 67 L CB 1.872 43.982 42.059 0.085 0.000 1.240 67 L HN 0.696 nan 8.230 nan 0.000 0.427 68 R N 0.744 121.303 120.500 0.098 0.000 2.096 68 R HA -0.095 4.245 4.340 0.000 0.000 0.235 68 R C 0.212 176.546 176.300 0.057 0.000 1.127 68 R CA 1.362 57.508 56.100 0.078 0.000 0.968 68 R CB 0.286 30.635 30.300 0.081 0.000 0.861 68 R HN 0.722 nan 8.270 nan 0.000 0.440 72 D N 0.207 120.658 120.400 0.086 0.000 2.328 72 D HA 0.173 4.813 4.640 0.000 0.000 0.221 72 D C 1.362 177.726 176.300 0.106 0.000 1.072 72 D CA -0.439 53.609 54.000 0.080 0.000 0.850 72 D CB 0.304 41.142 40.800 0.064 0.000 0.922 72 D HN 0.317 nan 8.370 nan 0.000 0.516 73 Y N 2.345 122.641 120.300 -0.007 0.000 2.049 73 Y HA -0.285 4.265 4.550 0.000 0.000 0.277 73 Y C 2.314 178.209 175.900 -0.008 0.000 1.143 73 Y CA 1.997 60.085 58.100 -0.020 0.000 1.115 73 Y CB -0.501 37.944 38.460 -0.024 0.000 0.975 73 Y HN 0.019 nan 8.280 nan 0.000 0.487 74 A N 0.149 122.970 122.820 0.002 0.000 1.908 74 A HA -0.184 4.136 4.320 0.000 0.000 0.218 74 A C 1.598 179.143 177.584 -0.065 0.000 1.181 74 A CA 1.253 53.245 52.037 -0.075 0.000 0.627 74 A CB -0.946 18.062 19.000 0.014 0.000 0.818 74 A HN 0.622 nan 8.150 nan 0.000 0.445 78 G N 1.436 110.240 108.800 0.007 0.000 2.469 78 G HA2 -0.192 3.769 3.960 0.000 0.000 0.219 78 G HA3 -0.192 3.769 3.960 0.000 0.000 0.219 78 G C 1.372 176.311 174.900 0.065 0.000 1.150 78 G CA 1.831 46.951 45.100 0.032 0.000 0.763 78 G HN 0.204 nan 8.290 nan 0.000 0.561 79 V N -0.205 119.756 119.914 0.079 0.000 2.446 79 V HA -0.024 4.097 4.120 0.000 0.000 0.244 79 V C 2.248 178.436 176.094 0.157 0.000 1.039 79 V CA 1.227 63.580 62.300 0.087 0.000 1.045 79 V CB -0.552 31.297 31.823 0.044 0.000 0.681 79 V HN 0.654 nan 8.190 nan 0.000 0.459 80 W N 1.761 123.063 121.300 0.004 0.000 2.335 80 W HA -0.212 4.448 4.660 0.000 0.000 0.311 80 W C 1.918 178.524 176.519 0.145 0.000 1.213 80 W CA 2.244 59.631 57.345 0.071 0.000 1.274 80 W CB -0.322 29.138 29.460 -0.001 0.000 1.148 80 W HN 0.351 nan 8.180 nan 0.000 0.498 81 D N 0.640 121.170 120.400 0.216 0.000 2.117 81 D HA -0.137 4.503 4.640 0.000 0.000 0.197 81 D C 2.280 178.578 176.300 -0.003 0.000 0.987 81 D CA 2.167 56.222 54.000 0.091 0.000 0.829 81 D CB -0.875 39.991 40.800 0.110 0.000 0.961 81 D HN 0.169 nan 8.370 nan 0.000 0.460 82 A N -0.831 122.011 122.820 0.036 0.000 2.209 82 A HA -0.050 4.271 4.320 0.000 0.000 0.212 82 A C 1.854 179.454 177.584 0.026 0.000 1.158 82 A CA 0.554 52.603 52.037 0.020 0.000 0.742 82 A CB -0.687 18.337 19.000 0.039 0.000 0.790 82 A HN 0.398 nan 8.150 nan 0.000 0.472 83 W N 0.719 121.893 121.300 -0.210 0.000 2.644 83 W HA 0.179 4.839 4.660 0.000 0.000 0.279 83 W C 0.784 177.101 176.519 -0.336 0.000 1.164 83 W CA 1.040 58.232 57.345 -0.254 0.000 1.457 83 W CB -0.319 28.981 29.460 -0.265 0.000 1.087 83 W HN 0.141 nan 8.180 nan 0.000 0.573 84 V N 2.196 121.812 119.914 -0.497 0.000 3.083 84 V HA 0.310 4.431 4.120 0.000 0.000 0.303 84 V C 0.319 176.098 176.094 -0.524 0.000 1.151 84 V CA -0.577 61.309 62.300 -0.691 0.000 1.275 84 V CB -0.617 30.888 31.823 -0.530 0.000 0.950 84 V HN 0.355 nan 8.190 nan 0.000 0.506 85 A N 4.145 126.664 122.820 -0.502 0.000 2.404 85 A HA 0.695 5.015 4.320 0.000 0.000 0.273 85 A C 0.814 178.260 177.584 -0.230 0.000 1.144 85 A CA 0.022 51.853 52.037 -0.342 0.000 0.806 85 A CB -0.386 18.416 19.000 -0.329 0.000 1.080 85 A HN 2.236 nan 8.150 nan 0.000 0.509 86 A N 2.303 125.016 122.820 -0.178 0.000 2.540 86 A HA 0.462 4.782 4.320 0.000 0.000 0.239 86 A C 1.678 179.197 177.584 -0.108 0.000 1.061 86 A CA 0.759 52.723 52.037 -0.122 0.000 0.758 86 A CB -0.583 18.358 19.000 -0.097 0.000 0.991 86 A HN 2.703 nan 8.150 nan 0.000 0.502 87 G N 2.018 110.768 108.800 -0.082 0.000 2.189 87 G HA2 -0.293 3.667 3.960 0.000 0.000 0.267 87 G HA3 -0.293 3.667 3.960 0.000 0.000 0.267 87 G C 0.591 175.441 174.900 -0.084 0.000 0.975 87 G CA 0.851 45.908 45.100 -0.071 0.000 0.644 87 G HN 0.947 nan 8.290 nan 0.000 0.537 88 R N 0.688 121.122 120.500 -0.110 0.000 2.661 88 R HA 0.246 4.586 4.340 0.000 0.000 0.429 88 R C 0.484 176.713 176.300 -0.119 0.000 1.044 88 R CA 0.382 56.404 56.100 -0.130 0.000 1.065 88 R CB 0.487 30.673 30.300 -0.190 0.000 1.377 88 R HN 0.453 nan 8.270 nan 0.000 0.600 89 T N -0.120 114.393 114.554 -0.069 0.000 2.884 89 T HA 0.332 4.682 4.350 0.000 0.000 0.298 89 T C -1.436 173.290 174.700 0.044 0.000 0.998 89 T CA -1.199 60.892 62.100 -0.016 0.000 1.124 89 T CB 1.122 70.013 68.868 0.038 0.000 0.931 89 T HN -0.013 nan 8.240 nan 0.000 0.531 90 P HA 0.441 nan 4.420 nan 0.000 0.277 90 P C -0.445 176.936 177.300 0.134 0.000 1.271 90 P CA -0.775 62.400 63.100 0.124 0.000 0.795 90 P CB 0.324 32.141 31.700 0.196 0.000 1.101 91 A N 1.094 123.967 122.820 0.088 0.000 2.477 91 A HA 0.317 4.638 4.320 0.000 0.000 0.246 91 A C 0.458 178.082 177.584 0.067 0.000 1.078 91 A CA 0.157 52.232 52.037 0.064 0.000 0.770 91 A CB -0.372 18.651 19.000 0.039 0.000 1.011 91 A HN 0.590 nan 8.150 nan 0.000 0.494 92 R N 0.773 121.289 120.500 0.027 0.000 2.771 92 R HA 0.678 5.018 4.340 0.000 0.000 0.274 92 R C -1.277 174.973 176.300 -0.083 0.000 0.987 92 R CA -0.251 55.820 56.100 -0.047 0.000 0.908 92 R CB 2.143 32.390 30.300 -0.088 0.000 1.213 92 R HN 1.062 nan 8.270 nan 0.000 0.468 93 A N 1.925 124.658 122.820 -0.145 0.000 2.455 93 A HA 0.540 4.860 4.320 0.000 0.000 0.300 93 A C -1.633 175.826 177.584 -0.209 0.000 1.040 93 A CA -0.613 51.339 52.037 -0.142 0.000 0.697 93 A CB 1.540 20.469 19.000 -0.118 0.000 1.265 93 A HN 0.758 nan 8.150 nan 0.000 0.407 94 C N 2.311 121.521 119.300 -0.150 0.000 2.408 94 C HA 0.867 5.327 4.460 0.000 0.000 0.321 94 C C -0.762 174.156 174.990 -0.120 0.000 1.245 94 C CA -0.095 58.841 59.018 -0.137 0.000 1.523 94 C CB 0.324 28.080 27.740 0.026 0.000 2.178 94 C HN 0.898 nan 8.230 nan 0.000 0.488 95 V N 4.729 124.572 119.914 -0.118 0.000 2.971 95 V HA 0.474 4.594 4.120 0.000 0.000 0.309 95 V C -0.612 175.504 176.094 0.036 0.000 1.130 95 V CA -0.498 61.774 62.300 -0.047 0.000 0.964 95 V CB 2.098 33.903 31.823 -0.030 0.000 1.029 95 V HN 0.884 nan 8.190 nan 0.000 0.427 96 E N 2.622 122.845 120.200 0.039 0.000 2.167 96 E HA 0.702 5.052 4.350 0.000 0.000 0.284 96 E C -0.667 175.987 176.600 0.090 0.000 1.016 96 E CA -0.215 56.222 56.400 0.061 0.000 0.817 96 E CB 1.354 31.066 29.700 0.020 0.000 1.080 96 E HN 0.872 nan 8.360 nan 0.000 0.397 97 A N 5.014 127.901 122.820 0.113 0.000 2.513 97 A HA 0.402 4.722 4.320 0.000 0.000 0.296 97 A C -0.801 176.815 177.584 0.053 0.000 1.052 97 A CA -0.814 51.266 52.037 0.072 0.000 0.714 97 A CB 1.064 20.102 19.000 0.064 0.000 1.279 97 A HN 0.709 nan 8.150 nan 0.000 0.397 98 R N 0.919 121.433 120.500 0.024 0.000 2.694 98 R HA 0.528 4.868 4.340 0.000 0.000 0.268 98 R C -0.411 175.899 176.300 0.016 0.000 1.061 98 R CA 0.050 56.164 56.100 0.023 0.000 1.133 98 R CB 0.316 30.618 30.300 0.002 0.000 1.020 98 R HN 0.635 nan 8.270 nan 0.000 0.475 99 L N 0.312 121.567 121.223 0.053 0.000 2.341 99 L HA 0.425 4.765 4.340 0.000 0.000 0.267 99 L C 1.388 178.281 176.870 0.038 0.000 1.022 99 L CA -0.722 54.180 54.840 0.104 0.000 0.844 99 L CB 0.935 43.166 42.059 0.285 0.000 1.436 99 L HN 0.696 nan 8.230 nan 0.000 0.483 100 A N -0.191 122.679 122.820 0.084 0.000 1.972 100 A HA -0.006 4.314 4.320 0.000 0.000 0.219 100 A C 0.845 178.192 177.584 -0.396 0.000 1.169 100 A CA 1.126 53.099 52.037 -0.106 0.000 0.635 100 A CB -0.323 18.694 19.000 0.027 0.000 0.810 100 A HN 0.618 nan 8.150 nan 0.000 0.446 101 R N -1.617 118.427 120.500 -0.760 0.000 2.740 101 R HA 0.381 4.722 4.340 0.000 0.000 0.282 101 R C -2.584 173.434 176.300 -0.470 0.000 0.969 101 R CA -2.061 53.568 56.100 -0.784 0.000 0.918 101 R CB 0.663 30.183 30.300 -1.299 0.000 1.175 101 R HN -0.062 nan 8.270 nan 0.000 0.464 102 P HA -0.108 nan 4.420 nan 0.000 0.220 102 P C 0.280 177.533 177.300 -0.078 0.000 1.148 102 P CA 1.129 64.149 63.100 -0.133 0.000 0.803 102 P CB 0.349 31.988 31.700 -0.102 0.000 0.782 103 E N -1.750 118.374 120.200 -0.126 0.000 2.268 103 E HA -0.120 4.230 4.350 0.000 0.000 0.195 103 E C 0.173 176.888 176.600 0.193 0.000 0.995 103 E CA 0.530 56.936 56.400 0.010 0.000 0.836 103 E CB -0.546 29.160 29.700 0.011 0.000 0.763 103 E HN 0.303 nan 8.360 nan 0.000 0.491 104 W N 1.485 122.789 121.300 0.006 0.000 2.388 104 W HA 0.238 4.898 4.660 0.000 0.000 0.308 104 W C 0.869 177.395 176.519 0.012 0.000 1.263 104 W CA -0.798 56.552 57.345 0.009 0.000 1.286 104 W CB 0.146 29.608 29.460 0.004 0.000 1.294 104 W HN 0.046 nan 8.180 nan 0.000 0.493 105 R N 1.672 122.303 120.500 0.218 0.000 2.265 105 R HA 0.236 4.576 4.340 0.000 0.000 0.194 105 R C -0.094 176.272 176.300 0.109 0.000 0.931 105 R CA 0.102 56.282 56.100 0.133 0.000 1.032 105 R CB 0.823 31.179 30.300 0.093 0.000 0.980 105 R HN 0.166 nan 8.270 nan 0.000 0.497 106 V N 0.752 120.724 119.914 0.096 0.000 2.891 106 V HA 0.312 4.432 4.120 0.000 0.000 0.304 106 V C -1.989 174.121 176.094 0.027 0.000 1.171 106 V CA -0.741 61.594 62.300 0.058 0.000 0.943 106 V CB 2.284 34.118 31.823 0.018 0.000 1.037 106 V HN 0.161 nan 8.190 nan 0.000 0.427 107 E N 5.583 125.826 120.200 0.071 0.000 2.272 107 E HA 0.696 5.046 4.350 0.000 0.000 0.269 107 E C -1.746 174.917 176.600 0.104 0.000 0.877 107 E CA -0.741 55.696 56.400 0.060 0.000 0.755 107 E CB 2.156 31.916 29.700 0.100 0.000 1.192 107 E HN 0.738 nan 8.360 nan 0.000 0.422 108 I N 3.880 124.476 120.570 0.044 0.000 2.466 108 I HA 0.339 4.509 4.170 0.000 0.000 0.289 108 I C -0.571 175.584 176.117 0.064 0.000 1.026 108 I CA -0.876 60.440 61.300 0.028 0.000 1.078 108 I CB 1.933 39.934 38.000 0.001 0.000 1.249 108 I HN 0.353 nan 8.210 nan 0.000 0.429 109 K N 7.393 127.842 120.400 0.081 0.000 2.307 109 K HA 0.544 4.865 4.320 0.000 0.000 0.263 109 K C -1.281 175.376 176.600 0.096 0.000 0.973 109 K CA -0.538 55.815 56.287 0.109 0.000 0.846 109 K CB 1.316 33.927 32.500 0.184 0.000 1.100 109 K HN 0.472 nan 8.250 nan 0.000 0.438 110 I N 3.107 123.739 120.570 0.103 0.000 2.460 110 I HA 0.274 4.444 4.170 0.000 0.000 0.298 110 I C -0.096 176.045 176.117 0.039 0.000 0.989 110 I CA -0.568 60.791 61.300 0.098 0.000 1.173 110 I CB 1.963 40.039 38.000 0.127 0.000 1.338 110 I HN 0.605 nan 8.210 nan 0.000 0.456 111 T N 5.078 119.618 114.554 -0.023 0.000 2.812 111 T HA 0.776 5.126 4.350 0.000 0.000 0.282 111 T C -0.124 174.481 174.700 -0.159 0.000 0.990 111 T CA -0.454 61.515 62.100 -0.217 0.000 0.960 111 T CB 1.954 70.652 68.868 -0.283 0.000 0.948 111 T HN 0.779 nan 8.240 nan 0.000 0.438 112 A N 2.390 125.091 122.820 -0.199 0.000 2.504 112 A HA 0.977 5.297 4.320 0.000 0.000 0.285 112 A C -1.183 176.337 177.584 -0.106 0.000 1.261 112 A CA -0.807 51.175 52.037 -0.092 0.000 0.741 112 A CB 1.565 20.553 19.000 -0.021 0.000 1.327 112 A HN 0.766 nan 8.150 nan 0.000 0.441 113 V N 0.020 119.915 119.914 -0.032 0.000 2.876 113 V HA 0.507 4.628 4.120 0.000 0.000 0.312 113 V C -0.716 175.351 176.094 -0.046 0.000 1.085 113 V CA -0.863 61.420 62.300 -0.028 0.000 0.945 113 V CB 1.926 33.753 31.823 0.007 0.000 1.017 113 V HN 0.889 nan 8.190 nan 0.000 0.428 114 K N 4.284 124.646 120.400 -0.063 0.000 2.355 114 K HA 0.369 4.689 4.320 0.000 0.000 0.270 114 K C -0.111 176.385 176.600 -0.173 0.000 1.003 114 K CA -0.296 55.928 56.287 -0.105 0.000 0.957 114 K CB 0.544 33.011 32.500 -0.054 0.000 0.939 114 K HN 0.615 nan 8.250 nan 0.000 0.482 115 R N 1.939 122.275 120.500 -0.274 0.000 2.491 115 R HA 0.045 4.385 4.340 0.000 0.000 0.283 115 R C -0.099 176.120 176.300 -0.134 0.000 1.072 115 R CA -0.320 55.595 56.100 -0.308 0.000 1.048 115 R CB 0.371 30.461 30.300 -0.349 0.000 0.983 115 R HN 0.531 nan 8.270 nan 0.000 0.450 116 D N 0.000 120.349 120.400 -0.085 0.000 6.856 116 D HA 0.000 4.640 4.640 0.000 0.000 0.175 116 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 116 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683