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 1bjj_1_D DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG WGGQGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.533 175.510 0.038 0.000 1.280 1 N CA 0.000 52.993 53.050 -0.094 0.000 0.885 1 N CB 0.000 38.379 38.487 -0.180 0.000 1.341 2 L N 2.401 123.696 121.223 0.120 0.000 2.151 2 L HA -0.147 4.193 4.340 0.000 0.000 0.215 2 L C 1.743 178.701 176.870 0.147 0.000 1.084 2 L CA 1.340 56.301 54.840 0.202 0.000 0.764 2 L CB -0.478 41.662 42.059 0.136 0.000 0.891 2 L HN 0.724 nan 8.230 nan 0.000 0.435 3 L N -1.172 120.094 121.223 0.072 0.000 2.141 3 L HA -0.189 4.151 4.340 0.000 0.000 0.209 3 L C 2.502 179.419 176.870 0.079 0.000 1.094 3 L CA 1.572 56.446 54.840 0.056 0.000 0.763 3 L CB -0.928 41.150 42.059 0.032 0.000 0.908 3 L HN 0.459 nan 8.230 nan 0.000 0.437 4 Q N -2.515 117.328 119.800 0.072 0.000 2.212 4 Q HA -0.139 4.202 4.340 0.000 0.000 0.199 4 Q C 2.076 178.171 176.000 0.158 0.000 0.950 4 Q CA 0.652 56.520 55.803 0.108 0.000 0.863 4 Q CB -0.265 28.457 28.738 -0.027 0.000 0.944 4 Q HN 0.290 nan 8.270 nan 0.000 0.465 5 F N 2.765 122.727 119.950 0.019 0.000 2.126 5 F HA -0.180 4.348 4.527 0.000 0.000 0.299 5 F C 1.502 177.298 175.800 -0.008 0.000 1.096 5 F CA 1.357 59.369 58.000 0.020 0.000 1.255 5 F CB -0.399 38.641 39.000 0.066 0.000 0.997 5 F HN 0.017 nan 8.300 nan 0.000 0.479 6 N N 0.586 119.288 118.700 0.002 0.000 2.166 6 N HA -0.182 4.558 4.740 0.000 0.000 0.186 6 N C 1.843 177.336 175.510 -0.028 0.000 1.019 6 N CA 1.307 54.294 53.050 -0.104 0.000 0.856 6 N CB -0.371 38.094 38.487 -0.037 0.000 0.993 6 N HN 0.161 nan 8.380 nan 0.000 0.426 7 K N 0.539 120.970 120.400 0.051 0.000 2.026 7 K HA 0.086 4.406 4.320 0.000 0.000 0.208 7 K C 1.904 178.549 176.600 0.075 0.000 1.048 7 K CA 1.085 57.426 56.287 0.091 0.000 0.929 7 K CB -0.179 32.433 32.500 0.186 0.000 0.713 7 K HN 0.125 nan 8.250 nan 0.000 0.439 8 M N -0.149 119.486 119.600 0.059 0.000 2.108 8 M HA -0.165 4.315 4.480 0.000 0.000 0.261 8 M C 2.028 178.329 176.300 0.002 0.000 1.066 8 M CA 1.626 56.946 55.300 0.034 0.000 1.107 8 M CB -0.343 32.282 32.600 0.042 0.000 1.356 8 M HN 0.142 nan 8.290 nan 0.000 0.406 9 I N -0.650 119.884 120.570 -0.061 0.000 2.179 9 I HA -0.241 3.930 4.170 0.000 0.000 0.242 9 I C 1.748 177.840 176.117 -0.041 0.000 1.088 9 I CA 0.783 62.025 61.300 -0.097 0.000 1.357 9 I CB -0.467 37.389 38.000 -0.239 0.000 1.051 9 I HN 0.169 nan 8.210 nan 0.000 0.409 13 E N -0.050 120.138 120.200 -0.020 0.000 2.076 13 E HA -0.015 4.335 4.350 0.000 0.000 0.190 13 E C 1.858 178.434 176.600 -0.039 0.000 0.979 13 E CA 2.043 58.421 56.400 -0.037 0.000 0.807 13 E CB -0.136 29.542 29.700 -0.036 0.000 0.761 13 E HN 0.468 nan 8.360 nan 0.000 0.454 14 T N -3.525 111.009 114.554 -0.034 0.000 3.037 14 T HA 0.249 4.599 4.350 0.000 0.000 0.252 14 T C 1.579 176.224 174.700 -0.092 0.000 1.073 14 T CA 1.157 63.229 62.100 -0.047 0.000 1.091 14 T CB 0.536 69.398 68.868 -0.010 0.000 0.935 14 T HN 0.240 nan 8.240 nan 0.000 0.488 15 G N 1.219 109.973 108.800 -0.076 0.000 2.225 15 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 15 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 15 G C 0.031 174.853 174.900 -0.130 0.000 0.988 15 G CA 0.339 45.383 45.100 -0.093 0.000 0.625 15 G HN 0.726 nan 8.290 nan 0.000 0.527 16 K N 0.288 120.584 120.400 -0.173 0.000 2.168 16 K HA 0.585 4.905 4.320 0.000 0.000 0.239 16 K C -0.031 176.581 176.600 0.019 0.000 0.999 16 K CA -0.730 55.406 56.287 -0.251 0.000 0.900 16 K CB 0.743 32.808 32.500 -0.725 0.000 1.111 16 K HN 0.267 nan 8.250 nan 0.000 0.452 17 N N 0.045 118.876 118.700 0.219 0.000 2.498 17 N HA 0.185 4.925 4.740 0.000 0.000 0.287 17 N C 0.457 176.127 175.510 0.268 0.000 1.097 17 N CA -0.253 52.929 53.050 0.220 0.000 0.973 17 N CB 1.585 40.196 38.487 0.207 0.000 1.153 17 N HN 0.639 nan 8.380 nan 0.000 0.472 18 A N 2.324 125.221 122.820 0.127 0.000 1.892 18 A HA -0.104 4.216 4.320 0.000 0.000 0.218 18 A C 0.742 178.361 177.584 0.058 0.000 1.188 18 A CA 1.127 53.211 52.037 0.078 0.000 0.631 18 A CB -0.570 18.373 19.000 -0.094 0.000 0.822 18 A HN 0.665 nan 8.150 nan 0.000 0.447 19 I N 0.778 121.375 120.570 0.045 0.000 2.325 19 I HA 0.191 4.361 4.170 0.000 0.000 0.291 19 I C -1.392 174.747 176.117 0.037 0.000 1.019 19 I CA -1.606 59.727 61.300 0.055 0.000 1.302 19 I CB 2.035 40.089 38.000 0.090 0.000 1.401 19 I HN 0.180 nan 8.210 nan 0.000 0.485 20 P HA 0.085 nan 4.420 nan 0.000 0.252 20 P C 1.473 178.710 177.300 -0.104 0.000 1.211 20 P CA 0.329 63.481 63.100 0.088 0.000 0.824 20 P CB 0.224 32.025 31.700 0.168 0.000 1.077 21 F N -0.256 119.649 119.950 -0.075 0.000 2.167 21 F HA -0.190 4.337 4.527 0.000 0.000 0.301 21 F C 1.451 176.901 175.800 -0.582 0.000 1.066 21 F CA 1.755 59.544 58.000 -0.351 0.000 1.285 21 F CB -1.206 37.443 39.000 -0.585 0.000 1.032 21 F HN -0.011 nan 8.300 nan 0.000 0.495 22 Y N -3.002 117.302 120.300 0.006 0.000 2.610 22 Y HA 0.494 5.044 4.550 0.000 0.000 0.254 22 Y C 1.691 177.478 175.900 -0.189 0.000 1.110 22 Y CA -0.082 57.919 58.100 -0.164 0.000 1.238 22 Y CB -0.599 37.575 38.460 -0.477 0.000 1.322 22 Y HN -0.088 nan 8.280 nan 0.000 0.547 23 A N 0.101 122.801 122.820 -0.201 0.000 2.015 23 A HA -0.004 4.316 4.320 0.000 0.000 0.219 23 A C 0.289 177.441 177.584 -0.721 0.000 1.163 23 A CA 1.331 52.979 52.037 -0.648 0.000 0.646 23 A CB -0.723 17.606 19.000 -1.119 0.000 0.806 23 A HN 0.298 nan 8.150 nan 0.000 0.448 24 F N -2.338 117.738 119.950 0.211 0.000 2.627 24 F HA 0.396 4.923 4.527 0.000 0.000 0.344 24 F C -0.623 175.288 175.800 0.185 0.000 1.505 24 F CA -1.265 56.888 58.000 0.255 0.000 1.111 24 F CB -0.211 39.001 39.000 0.353 0.000 1.585 24 F HN 0.118 nan 8.300 nan 0.000 0.582 25 Y N 1.140 121.543 120.300 0.171 0.000 2.377 25 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 25 Y C 0.933 176.885 175.900 0.087 0.000 1.011 25 Y CA -0.000 58.154 58.100 0.091 0.000 1.093 25 Y CB 1.345 39.816 38.460 0.018 0.000 1.201 25 Y HN 0.607 nan 8.280 nan 0.000 0.455 26 G N 2.858 111.512 108.800 -0.244 0.000 2.594 26 G HA2 -0.350 3.610 3.960 0.000 0.000 0.297 26 G HA3 -0.350 3.610 3.960 0.000 0.000 0.297 26 G C 0.759 175.650 174.900 -0.015 0.000 1.273 26 G CA 0.313 45.226 45.100 -0.310 0.000 0.974 26 G HN 0.901 nan 8.290 nan 0.000 0.552 27 c N -1.574 117.005 118.600 -0.034 0.000 2.735 27 c HA 0.432 5.002 4.570 0.000 0.000 0.271 27 c C 1.870 175.828 174.090 -0.221 0.000 1.281 27 c CA 1.135 57.429 56.329 -0.060 0.000 1.719 27 c CB -0.893 41.548 42.510 -0.116 0.000 2.024 27 c HN 0.492 nan 8.230 nan 0.000 0.566 28 Y N -1.101 119.303 120.300 0.173 0.000 2.453 28 Y HA 0.277 4.827 4.550 0.000 0.000 0.247 28 Y C 1.170 177.194 175.900 0.206 0.000 1.124 28 Y CA -0.390 57.836 58.100 0.209 0.000 1.243 28 Y CB -0.031 38.587 38.460 0.264 0.000 1.213 28 Y HN 0.131 nan 8.280 nan 0.000 0.523 29 c N 1.925 120.717 118.600 0.319 0.000 2.394 29 c HA 0.705 5.275 4.570 0.000 0.000 0.362 29 c C 1.044 175.243 174.090 0.181 0.000 1.268 29 c CA 0.001 56.485 56.329 0.257 0.000 1.828 29 c CB -0.639 42.045 42.510 0.290 0.000 2.442 29 c HN 0.791 nan 8.230 nan 0.000 0.549 30 G N 2.957 111.806 108.800 0.081 0.000 2.661 30 G HA2 -0.098 3.862 3.960 0.000 0.000 0.685 30 G HA3 -0.098 3.862 3.960 0.000 0.000 0.685 30 G C -0.801 174.152 174.900 0.089 0.000 1.298 30 G CA -0.871 44.214 45.100 -0.025 0.000 0.855 30 G HN 0.923 nan 8.290 nan 0.000 0.560 31 W N 0.654 122.006 121.300 0.087 0.000 2.669 31 W HA 0.313 4.973 4.660 0.000 0.000 0.433 31 W C 1.455 178.032 176.519 0.095 0.000 0.862 31 W CA 1.650 59.055 57.345 0.100 0.000 1.032 31 W CB -1.203 28.320 29.460 0.105 0.000 1.049 31 W HN 2.292 nan 8.180 nan 0.000 0.619 32 G N 0.859 109.804 108.800 0.243 0.000 2.954 32 G HA2 0.353 4.313 3.960 0.000 0.000 0.672 32 G HA3 0.353 4.313 3.960 0.000 0.000 0.672 32 G C 0.070 175.039 174.900 0.113 0.000 1.598 32 G CA -0.493 44.715 45.100 0.181 0.000 1.063 32 G HN 1.354 nan 8.290 nan 0.000 0.584 33 G N -0.162 108.655 108.800 0.030 0.000 2.684 33 G HA2 0.995 4.955 3.960 0.000 0.000 0.290 33 G HA3 0.995 4.955 3.960 0.000 0.000 0.290 33 G C -0.795 173.905 174.900 -0.333 0.000 1.425 33 G CA 0.383 45.314 45.100 -0.282 0.000 0.822 33 G HN 1.605 nan 8.290 nan 0.000 0.482 34 Q N -0.999 118.478 119.800 -0.538 0.000 2.630 34 Q HA 0.724 5.064 4.340 0.000 0.000 0.295 34 Q C 0.206 176.138 176.000 -0.113 0.000 0.944 34 Q CA -0.570 55.142 55.803 -0.151 0.000 0.766 34 Q CB 1.652 30.375 28.738 -0.024 0.000 1.471 34 Q HN 2.396 nan 8.270 nan 0.000 0.416 35 G N 0.817 109.686 108.800 0.115 0.000 2.527 35 G HA2 -0.163 3.798 3.960 0.000 0.000 0.227 35 G HA3 -0.163 3.798 3.960 0.000 0.000 0.227 35 G C -1.328 173.719 174.900 0.245 0.000 1.291 35 G CA -0.311 44.865 45.100 0.128 0.000 0.904 35 G HN 0.633 nan 8.290 nan 0.000 0.577 36 K N 1.012 121.504 120.400 0.152 0.000 2.259 36 K HA 0.543 4.863 4.320 0.000 0.000 0.252 36 K C -2.809 173.834 176.600 0.071 0.000 0.936 36 K CA -1.765 54.562 56.287 0.067 0.000 0.810 36 K CB 2.289 34.768 32.500 -0.035 0.000 1.143 36 K HN 0.262 nan 8.250 nan 0.000 0.427 37 P HA -0.056 nan 4.420 nan 0.000 0.261 37 P C 0.148 177.379 177.300 -0.116 0.000 1.173 37 P CA 0.046 63.135 63.100 -0.019 0.000 0.760 37 P CB 0.493 32.087 31.700 -0.177 0.000 0.783 38 K N 2.004 122.271 120.400 -0.222 0.000 2.062 38 K HA -0.029 4.291 4.320 0.000 0.000 0.205 38 K C 0.778 177.196 176.600 -0.303 0.000 1.051 38 K CA 1.589 57.605 56.287 -0.452 0.000 0.941 38 K CB -0.346 31.488 32.500 -1.109 0.000 0.719 38 K HN 0.688 nan 8.250 nan 0.000 0.440 39 D N -4.295 116.002 120.400 -0.172 0.000 2.838 39 D HA 0.193 4.833 4.640 0.000 0.000 0.334 39 D C 1.220 177.535 176.300 0.025 0.000 1.315 39 D CA -0.126 53.854 54.000 -0.034 0.000 0.917 39 D CB -0.218 40.614 40.800 0.052 0.000 1.435 39 D HN -0.047 nan 8.370 nan 0.000 0.517 40 G N -0.509 108.325 108.800 0.056 0.000 2.476 40 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 40 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 40 G C 1.202 176.163 174.900 0.102 0.000 1.164 40 G CA 2.012 47.152 45.100 0.066 0.000 0.768 40 G HN 0.536 nan 8.290 nan 0.000 0.560 41 T N 0.467 115.093 114.554 0.120 0.000 2.708 41 T HA -0.112 4.238 4.350 0.000 0.000 0.266 41 T C 2.048 176.849 174.700 0.169 0.000 1.037 41 T CA 1.524 63.706 62.100 0.136 0.000 1.146 41 T CB -0.315 68.506 68.868 -0.078 0.000 0.865 41 T HN 0.259 nan 8.240 nan 0.000 0.435 42 D N 0.789 121.289 120.400 0.166 0.000 2.144 42 D HA -0.086 4.555 4.640 0.000 0.000 0.199 42 D C 2.254 178.692 176.300 0.229 0.000 0.984 42 D CA 0.907 55.055 54.000 0.246 0.000 0.834 42 D CB -0.188 40.715 40.800 0.171 0.000 0.955 42 D HN 0.274 nan 8.370 nan 0.000 0.465 43 R N -0.569 120.012 120.500 0.135 0.000 2.148 43 R HA -0.068 4.272 4.340 0.000 0.000 0.227 43 R C 2.246 178.644 176.300 0.163 0.000 1.103 43 R CA 1.170 57.337 56.100 0.112 0.000 0.983 43 R CB -0.400 29.916 30.300 0.025 0.000 0.874 43 R HN 0.228 nan 8.270 nan 0.000 0.451 44 c N -0.355 118.333 118.600 0.145 0.000 2.413 44 c HA -0.158 4.412 4.570 0.000 0.000 0.276 44 c C 2.875 177.013 174.090 0.079 0.000 1.236 44 c CA 0.580 56.936 56.329 0.044 0.000 1.735 44 c CB -1.011 41.492 42.510 -0.011 0.000 2.031 44 c HN 0.683 nan 8.230 nan 0.000 0.474 45 c N -0.024 118.731 118.600 0.258 0.000 2.432 45 c HA -0.126 4.444 4.570 0.000 0.000 0.277 45 c C 2.428 176.654 174.090 0.225 0.000 1.249 45 c CA 1.157 57.657 56.329 0.284 0.000 1.725 45 c CB -1.651 41.086 42.510 0.379 0.000 2.028 45 c HN 0.684 nan 8.230 nan 0.000 0.477 46 F N 1.935 121.899 119.950 0.025 0.000 2.065 46 F HA -0.199 4.329 4.527 0.000 0.000 0.298 46 F C 2.209 177.918 175.800 -0.152 0.000 1.112 46 F CA 2.169 60.020 58.000 -0.248 0.000 1.212 46 F CB -0.687 37.993 39.000 -0.534 0.000 0.975 46 F HN 0.058 nan 8.300 nan 0.000 0.476 47 V N 0.652 120.495 119.914 -0.119 0.000 2.332 47 V HA -0.362 3.758 4.120 0.000 0.000 0.248 47 V C 2.584 178.540 176.094 -0.229 0.000 1.055 47 V CA 2.357 64.529 62.300 -0.214 0.000 1.038 47 V CB -1.220 30.577 31.823 -0.043 0.000 0.651 47 V HN 0.558 nan 8.190 nan 0.000 0.450 48 H N 0.109 119.024 119.070 -0.259 0.000 2.353 48 H HA -0.212 4.345 4.556 0.000 0.000 0.298 48 H C 2.244 177.341 175.328 -0.386 0.000 1.103 48 H CA 2.134 57.975 56.048 -0.346 0.000 1.293 48 H CB -0.002 29.568 29.762 -0.319 0.000 1.372 48 H HN 0.501 nan 8.280 nan 0.000 0.501 49 D N -0.089 120.162 120.400 -0.248 0.000 2.104 49 D HA -0.154 4.486 4.640 0.000 0.000 0.194 49 D C 2.425 178.573 176.300 -0.253 0.000 0.994 49 D CA 1.427 55.294 54.000 -0.222 0.000 0.830 49 D CB -0.200 40.530 40.800 -0.116 0.000 0.959 49 D HN 0.411 nan 8.370 nan 0.000 0.452 50 c N 0.571 118.945 118.600 -0.376 0.000 2.429 50 c HA -0.141 4.429 4.570 0.000 0.000 0.277 50 c C 3.052 177.019 174.090 -0.205 0.000 1.262 50 c CA -0.059 56.080 56.329 -0.315 0.000 1.733 50 c CB -1.065 41.196 42.510 -0.416 0.000 2.010 50 c HN 0.523 nan 8.230 nan 0.000 0.483 51 c N -0.205 118.255 118.600 -0.233 0.000 2.413 51 c HA -0.154 4.416 4.570 0.000 0.000 0.278 51 c C 2.633 176.678 174.090 -0.074 0.000 1.224 51 c CA 1.152 57.374 56.329 -0.178 0.000 1.732 51 c CB -1.486 40.871 42.510 -0.255 0.000 2.050 51 c HN 0.646 nan 8.230 nan 0.000 0.463 52 Y N 1.383 121.486 120.300 -0.329 0.000 2.181 52 Y HA 0.004 4.554 4.550 0.000 0.000 0.288 52 Y C 2.717 178.516 175.900 -0.169 0.000 1.146 52 Y CA 1.370 59.311 58.100 -0.264 0.000 1.164 52 Y CB -1.530 36.766 38.460 -0.275 0.000 0.982 52 Y HN 0.439 nan 8.280 nan 0.000 0.515 53 G N -0.328 108.482 108.800 0.017 0.000 2.507 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 53 G C 1.860 176.739 174.900 -0.035 0.000 1.119 53 G CA 0.859 45.948 45.100 -0.018 0.000 0.751 53 G HN 0.333 nan 8.290 nan 0.000 0.574 54 R N -0.558 119.913 120.500 -0.049 0.000 2.276 54 R HA 0.190 4.530 4.340 0.000 0.000 0.203 54 R C 0.739 177.006 176.300 -0.055 0.000 1.017 54 R CA 0.084 56.153 56.100 -0.052 0.000 1.010 54 R CB -0.062 30.202 30.300 -0.060 0.000 0.900 54 R HN 0.326 nan 8.270 nan 0.000 0.469 55 L N 2.105 123.289 121.223 -0.065 0.000 3.029 55 L HA 0.174 4.514 4.340 0.000 0.000 0.231 55 L C 0.653 177.475 176.870 -0.080 0.000 1.327 55 L CA -0.570 54.218 54.840 -0.086 0.000 1.166 55 L CB 0.382 42.360 42.059 -0.135 0.000 1.532 55 L HN -0.059 nan 8.230 nan 0.000 0.473 68 T N -1.187 113.191 114.554 -0.293 0.000 2.760 68 T HA -0.203 4.147 4.350 0.000 0.000 0.269 68 T C 1.485 175.953 174.700 -0.388 0.000 1.047 68 T CA 1.191 62.941 62.100 -0.582 0.000 1.139 68 T CB 0.125 68.291 68.868 -1.170 0.000 0.855 68 T HN 0.320 nan 8.240 nan 0.000 0.471 69 K N 0.944 121.245 120.400 -0.165 0.000 2.067 69 K HA 0.060 4.381 4.320 0.000 0.000 0.203 69 K C 2.730 179.329 176.600 -0.001 0.000 1.048 69 K CA 1.508 57.791 56.287 -0.007 0.000 0.954 69 K CB -0.001 32.519 32.500 0.034 0.000 0.737 69 K HN 0.549 nan 8.250 nan 0.000 0.444 70 S N 0.343 116.027 115.700 -0.026 0.000 2.502 70 S HA 0.003 4.473 4.470 0.000 0.000 0.215 70 S C 0.461 175.037 174.600 -0.040 0.000 1.009 70 S CA -0.346 57.841 58.200 -0.022 0.000 0.908 70 S CB 0.049 63.243 63.200 -0.010 0.000 0.801 70 S HN 0.132 nan 8.310 nan 0.000 0.505 71 D N 2.520 122.893 120.400 -0.044 0.000 2.502 71 D HA 0.059 4.699 4.640 0.000 0.000 0.249 71 D C -0.425 175.838 176.300 -0.061 0.000 1.188 71 D CA 0.301 54.281 54.000 -0.032 0.000 0.890 71 D CB 0.144 40.934 40.800 -0.016 0.000 1.140 71 D HN 0.297 nan 8.370 nan 0.000 0.505 72 I N 5.787 126.314 120.570 -0.071 0.000 2.379 72 I HA 0.026 4.196 4.170 0.000 0.000 0.290 72 I C 0.131 176.212 176.117 -0.060 0.000 1.063 72 I CA -0.655 60.560 61.300 -0.141 0.000 1.351 72 I CB 0.037 37.989 38.000 -0.079 0.000 1.410 72 I HN 0.291 nan 8.210 nan 0.000 0.505 73 Y N 4.097 124.436 120.300 0.066 0.000 2.654 73 Y HA 0.693 5.243 4.550 0.000 0.000 0.327 73 Y C 0.131 176.107 175.900 0.126 0.000 1.122 73 Y CA -1.905 56.238 58.100 0.072 0.000 1.227 73 Y CB 0.591 39.084 38.460 0.055 0.000 1.370 73 Y HN 0.400 nan 8.280 nan 0.000 0.528 74 S N 1.128 117.087 115.700 0.431 0.000 2.451 74 S HA 0.732 5.202 4.470 0.000 0.000 0.301 74 S C -1.386 173.453 174.600 0.399 0.000 1.116 74 S CA -0.358 58.022 58.200 0.301 0.000 1.093 74 S CB -0.002 63.281 63.200 0.138 0.000 1.017 74 S HN 0.946 nan 8.310 nan 0.000 0.482 75 Y N 0.975 121.392 120.300 0.194 0.000 2.638 75 Y HA 0.790 5.340 4.550 0.000 0.000 0.335 75 Y C -0.908 175.053 175.900 0.103 0.000 1.155 75 Y CA -0.598 57.586 58.100 0.141 0.000 1.046 75 Y CB 0.890 39.467 38.460 0.195 0.000 1.303 75 Y HN 0.849 nan 8.280 nan 0.000 0.460 76 S N 1.750 117.500 115.700 0.084 0.000 2.565 76 S HA 0.539 5.009 4.470 0.000 0.000 0.269 76 S C -2.146 172.524 174.600 0.117 0.000 1.153 76 S CA -0.973 57.203 58.200 -0.041 0.000 0.835 76 S CB 1.597 64.773 63.200 -0.039 0.000 1.122 76 S HN 0.765 nan 8.310 nan 0.000 0.462 77 L N 1.969 123.237 121.223 0.075 0.000 2.466 77 L HA 0.445 4.785 4.340 0.000 0.000 0.248 77 L C 0.403 177.328 176.870 0.093 0.000 1.240 77 L CA 0.231 55.136 54.840 0.109 0.000 1.180 77 L CB -0.544 41.564 42.059 0.083 0.000 1.413 77 L HN 0.774 nan 8.230 nan 0.000 0.406 78 K N 2.670 123.137 120.400 0.112 0.000 2.228 78 K HA 0.066 4.386 4.320 0.000 0.000 0.284 78 K C 0.356 177.040 176.600 0.140 0.000 1.088 78 K CA 0.136 56.480 56.287 0.094 0.000 0.941 78 K CB 0.081 32.624 32.500 0.071 0.000 1.158 78 K HN 0.208 nan 8.250 nan 0.000 0.438 79 E N 2.806 123.077 120.200 0.118 0.000 2.298 79 E HA -0.159 4.191 4.350 0.000 0.000 0.235 79 E C 0.174 176.910 176.600 0.227 0.000 1.167 79 E CA 0.942 57.435 56.400 0.154 0.000 0.708 79 E CB -1.574 28.216 29.700 0.149 0.000 1.236 79 E HN 1.069 nan 8.360 nan 0.000 0.386 80 G N 0.397 109.264 108.800 0.112 0.000 2.296 80 G HA2 -0.337 3.623 3.960 0.000 0.000 0.282 80 G HA3 -0.337 3.623 3.960 0.000 0.000 0.282 80 G C -0.211 174.631 174.900 -0.097 0.000 1.014 80 G CA 0.982 46.090 45.100 0.014 0.000 0.812 80 G HN 0.359 nan 8.290 nan 0.000 0.508 81 Y N -1.016 119.303 120.300 0.032 0.000 2.338 81 Y HA 0.516 5.066 4.550 0.000 0.000 0.333 81 Y C 0.888 176.820 175.900 0.055 0.000 0.968 81 Y CA -1.174 56.945 58.100 0.031 0.000 1.123 81 Y CB 1.273 39.745 38.460 0.019 0.000 1.165 81 Y HN 0.116 nan 8.280 nan 0.000 0.452 82 I N 4.876 125.541 120.570 0.158 0.000 2.576 82 I HA 0.010 4.180 4.170 0.000 0.000 0.288 82 I C -0.179 176.041 176.117 0.172 0.000 1.126 82 I CA 0.811 62.214 61.300 0.171 0.000 1.362 82 I CB -0.092 37.962 38.000 0.089 0.000 1.419 82 I HN 0.586 nan 8.210 nan 0.000 0.533 83 T N 4.887 119.555 114.554 0.190 0.000 2.823 83 T HA 0.323 4.673 4.350 0.000 0.000 0.279 83 T C -0.273 174.511 174.700 0.140 0.000 0.998 83 T CA -0.543 61.634 62.100 0.129 0.000 0.994 83 T CB 1.215 70.142 68.868 0.099 0.000 0.960 83 T HN 0.439 nan 8.240 nan 0.000 0.448 84 c N 3.043 121.682 118.600 0.064 0.000 2.435 84 c HA 0.710 5.280 4.570 0.000 0.000 0.375 84 c C 1.551 175.671 174.090 0.051 0.000 1.281 84 c CA -0.481 55.873 56.329 0.042 0.000 1.963 84 c CB -0.250 42.216 42.510 -0.073 0.000 2.490 84 c HN 1.091 nan 8.230 nan 0.000 0.557 85 G N 2.516 111.370 108.800 0.089 0.000 2.580 85 G HA2 0.350 4.310 3.960 0.000 0.000 0.278 85 G HA3 0.350 4.310 3.960 0.000 0.000 0.278 85 G C -0.316 174.608 174.900 0.039 0.000 1.212 85 G CA -0.300 44.840 45.100 0.065 0.000 0.939 85 G HN 0.729 nan 8.290 nan 0.000 0.513 89 T N -0.890 113.673 114.554 0.014 0.000 2.927 89 T HA 0.359 4.709 4.350 0.000 0.000 0.281 89 T C 1.178 175.872 174.700 -0.010 0.000 0.998 89 T CA 0.402 62.503 62.100 0.002 0.000 1.019 89 T CB 1.813 70.683 68.868 0.003 0.000 1.061 89 T HN 0.523 nan 8.240 nan 0.000 0.518 90 N N -0.132 118.556 118.700 -0.019 0.000 2.149 90 N HA -0.161 4.579 4.740 0.000 0.000 0.188 90 N C 1.607 177.092 175.510 -0.042 0.000 1.019 90 N CA 1.401 54.432 53.050 -0.031 0.000 0.857 90 N CB -0.333 38.135 38.487 -0.032 0.000 0.997 90 N HN 0.699 nan 8.380 nan 0.000 0.426 91 c N 0.901 119.478 118.600 -0.038 0.000 2.453 91 c HA 0.017 4.587 4.570 0.000 0.000 0.277 91 c C 2.546 176.612 174.090 -0.040 0.000 1.262 91 c CA 0.307 56.605 56.329 -0.051 0.000 1.718 91 c CB -0.996 41.485 42.510 -0.048 0.000 2.031 91 c HN 0.536 nan 8.230 nan 0.000 0.480 92 E N 0.695 120.896 120.200 0.002 0.000 2.058 92 E HA -0.244 4.106 4.350 0.000 0.000 0.194 92 E C 2.055 178.633 176.600 -0.038 0.000 0.997 92 E CA 1.489 57.924 56.400 0.059 0.000 0.801 92 E CB -0.191 29.565 29.700 0.094 0.000 0.746 92 E HN 0.671 nan 8.360 nan 0.000 0.450 93 E N 0.204 120.370 120.200 -0.056 0.000 2.072 93 E HA -0.218 4.132 4.350 0.000 0.000 0.191 93 E C 2.192 178.706 176.600 -0.144 0.000 0.985 93 E CA 0.834 57.173 56.400 -0.100 0.000 0.801 93 E CB 0.031 29.694 29.700 -0.061 0.000 0.750 93 E HN 0.053 nan 8.360 nan 0.000 0.452 94 Q N 0.679 120.409 119.800 -0.117 0.000 2.016 94 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 94 Q C 2.054 177.961 176.000 -0.155 0.000 0.978 94 Q CA 1.237 56.967 55.803 -0.122 0.000 0.833 94 Q CB -0.186 28.492 28.738 -0.101 0.000 0.895 94 Q HN 0.305 nan 8.270 nan 0.000 0.427 95 I N -0.653 119.818 120.570 -0.165 0.000 2.208 95 I HA -0.357 3.813 4.170 0.000 0.000 0.245 95 I C 2.540 178.495 176.117 -0.270 0.000 1.097 95 I CA 1.034 62.235 61.300 -0.165 0.000 1.363 95 I CB -0.418 37.527 38.000 -0.093 0.000 1.051 95 I HN 0.327 nan 8.210 nan 0.000 0.413 96 c N 1.050 119.307 118.600 -0.572 0.000 2.413 96 c HA -0.169 4.401 4.570 0.000 0.000 0.276 96 c C 2.849 176.667 174.090 -0.454 0.000 1.248 96 c CA 1.196 56.959 56.329 -0.944 0.000 1.742 96 c CB -0.954 40.976 42.510 -0.967 0.000 2.017 96 c HN 0.446 nan 8.230 nan 0.000 0.481 97 E N -0.051 119.975 120.200 -0.291 0.000 2.051 97 E HA -0.174 4.176 4.350 0.000 0.000 0.192 97 E C 2.296 178.790 176.600 -0.176 0.000 0.991 97 E CA 1.691 57.976 56.400 -0.192 0.000 0.799 97 E CB -0.777 28.837 29.700 -0.144 0.000 0.748 97 E HN 0.762 nan 8.360 nan 0.000 0.449 98 c N 1.299 119.797 118.600 -0.170 0.000 2.413 98 c HA -0.153 4.417 4.570 0.000 0.000 0.276 98 c C 2.287 176.271 174.090 -0.177 0.000 1.248 98 c CA 0.739 56.959 56.329 -0.181 0.000 1.742 98 c CB -0.874 41.515 42.510 -0.202 0.000 2.017 98 c HN 0.405 nan 8.230 nan 0.000 0.481 99 D N 0.110 120.365 120.400 -0.242 0.000 2.078 99 D HA -0.118 4.522 4.640 0.000 0.000 0.193 99 D C 2.282 178.469 176.300 -0.189 0.000 0.990 99 D CA 1.001 54.759 54.000 -0.404 0.000 0.827 99 D CB -0.562 40.054 40.800 -0.307 0.000 0.975 99 D HN 0.448 nan 8.370 nan 0.000 0.451 100 R N 0.750 121.144 120.500 -0.176 0.000 2.097 100 R HA -0.153 4.187 4.340 0.000 0.000 0.236 100 R C 2.184 178.417 176.300 -0.112 0.000 1.135 100 R CA 1.547 57.575 56.100 -0.121 0.000 0.934 100 R CB -0.530 29.699 30.300 -0.118 0.000 0.846 100 R HN 0.044 nan 8.270 nan 0.000 0.431 101 V N 1.142 120.982 119.914 -0.125 0.000 2.380 101 V HA -0.277 3.843 4.120 0.000 0.000 0.251 101 V C 2.521 178.497 176.094 -0.197 0.000 1.063 101 V CA 1.979 64.202 62.300 -0.128 0.000 1.055 101 V CB -0.882 30.872 31.823 -0.114 0.000 0.657 101 V HN 0.590 nan 8.190 nan 0.000 0.455 102 A N -0.018 122.657 122.820 -0.241 0.000 1.873 102 A HA -0.050 4.270 4.320 0.000 0.000 0.215 102 A C 2.470 179.607 177.584 -0.745 0.000 1.186 102 A CA 1.942 53.686 52.037 -0.488 0.000 0.616 102 A CB -0.860 17.884 19.000 -0.426 0.000 0.823 102 A HN 0.563 nan 8.150 nan 0.000 0.442 103 A N 0.242 122.866 122.820 -0.327 0.000 1.883 103 A HA -0.232 4.089 4.320 0.000 0.000 0.217 103 A C 1.909 179.377 177.584 -0.193 0.000 1.186 103 A CA 1.797 53.709 52.037 -0.208 0.000 0.624 103 A CB -0.663 18.326 19.000 -0.020 0.000 0.822 103 A HN 0.664 nan 8.150 nan 0.000 0.444 104 E N -1.124 118.979 120.200 -0.162 0.000 2.150 104 E HA -0.172 4.178 4.350 0.000 0.000 0.193 104 E C 2.047 178.579 176.600 -0.114 0.000 0.985 104 E CA 0.940 57.276 56.400 -0.107 0.000 0.814 104 E CB -0.493 29.161 29.700 -0.077 0.000 0.752 104 E HN 0.694 nan 8.360 nan 0.000 0.466 105 c N 0.702 119.177 118.600 -0.207 0.000 2.425 105 c HA -0.142 4.428 4.570 0.000 0.000 0.277 105 c C 2.354 176.409 174.090 -0.059 0.000 1.280 105 c CA 0.465 56.692 56.329 -0.170 0.000 1.744 105 c CB -1.134 41.213 42.510 -0.272 0.000 1.989 105 c HN 0.289 nan 8.230 nan 0.000 0.491 106 F N 1.002 120.872 119.950 -0.134 0.000 2.146 106 F HA 0.035 4.562 4.527 0.000 0.000 0.298 106 F C 2.672 178.423 175.800 -0.081 0.000 1.096 106 F CA 1.304 59.202 58.000 -0.170 0.000 1.275 106 F CB -1.155 37.568 39.000 -0.461 0.000 1.008 106 F HN 0.227 nan 8.300 nan 0.000 0.480 107 R N 0.652 121.212 120.500 0.100 0.000 2.080 107 R HA -0.143 4.197 4.340 0.000 0.000 0.236 107 R C 2.333 178.654 176.300 0.035 0.000 1.137 107 R CA 1.518 57.640 56.100 0.037 0.000 0.943 107 R CB -0.285 30.009 30.300 -0.011 0.000 0.846 107 R HN 0.213 nan 8.270 nan 0.000 0.431 108 R N -0.053 120.462 120.500 0.025 0.000 2.159 108 R HA -0.045 4.295 4.340 0.000 0.000 0.237 108 R C 1.399 177.729 176.300 0.051 0.000 1.131 108 R CA 0.983 57.098 56.100 0.025 0.000 0.982 108 R CB -0.182 30.124 30.300 0.011 0.000 0.868 108 R HN 0.333 nan 8.270 nan 0.000 0.453 109 N N 0.342 119.094 118.700 0.087 0.000 2.270 109 N HA -0.009 4.732 4.740 0.000 0.000 0.198 109 N C 1.020 176.616 175.510 0.142 0.000 1.117 109 N CA -0.007 53.112 53.050 0.114 0.000 0.845 109 N CB 0.433 39.005 38.487 0.141 0.000 0.980 109 N HN 0.057 nan 8.380 nan 0.000 0.486 110 L N 1.944 123.234 121.223 0.112 0.000 2.129 110 L HA -0.191 4.149 4.340 0.000 0.000 0.212 110 L C 1.260 178.194 176.870 0.106 0.000 1.087 110 L CA 1.840 56.735 54.840 0.092 0.000 0.757 110 L CB -0.968 41.097 42.059 0.010 0.000 0.896 110 L HN 0.216 nan 8.230 nan 0.000 0.434 111 D N -2.537 117.913 120.400 0.083 0.000 2.310 111 D HA -0.122 4.518 4.640 0.000 0.000 0.212 111 D C 1.605 177.966 176.300 0.102 0.000 0.965 111 D CA 1.216 55.261 54.000 0.075 0.000 0.879 111 D CB -0.553 40.278 40.800 0.052 0.000 0.921 111 D HN 0.439 nan 8.370 nan 0.000 0.510 112 T N -4.296 110.338 114.554 0.134 0.000 3.040 112 T HA 0.069 4.419 4.350 0.000 0.000 0.266 112 T C 0.372 175.191 174.700 0.199 0.000 1.005 112 T CA -0.746 61.439 62.100 0.142 0.000 0.906 112 T CB -0.780 68.159 68.868 0.120 0.000 1.082 112 T HN 0.120 nan 8.240 nan 0.000 0.531 113 Y N 3.516 123.876 120.300 0.101 0.000 2.805 113 Y HA 0.112 4.663 4.550 0.000 0.000 0.331 113 Y C 0.369 176.378 175.900 0.182 0.000 1.241 113 Y CA -0.252 57.927 58.100 0.132 0.000 1.546 113 Y CB 0.090 38.564 38.460 0.023 0.000 1.248 113 Y HN 0.272 nan 8.280 nan 0.000 0.559 114 N N 5.431 124.080 118.700 -0.084 0.000 2.479 114 N HA 0.136 4.876 4.740 0.000 0.000 0.261 114 N C 0.020 175.396 175.510 -0.224 0.000 0.979 114 N CA -0.477 52.516 53.050 -0.095 0.000 0.930 114 N CB 0.634 39.008 38.487 -0.188 0.000 1.172 114 N HN 0.897 nan 8.380 nan 0.000 0.499 115 N N 2.026 120.707 118.700 -0.032 0.000 2.334 115 N HA -0.150 4.590 4.740 0.000 0.000 0.187 115 N C 1.539 176.969 175.510 -0.134 0.000 1.016 115 N CA 0.736 53.797 53.050 0.018 0.000 0.879 115 N CB 0.090 38.640 38.487 0.106 0.000 0.965 115 N HN 0.584 nan 8.380 nan 0.000 0.438 116 G N -0.902 107.746 108.800 -0.253 0.000 2.744 116 G HA2 -0.152 3.808 3.960 0.000 0.000 0.211 116 G HA3 -0.152 3.808 3.960 0.000 0.000 0.211 116 G C 0.576 175.281 174.900 -0.325 0.000 1.143 116 G CA 0.230 45.158 45.100 -0.287 0.000 0.788 116 G HN 0.322 nan 8.290 nan 0.000 0.534 117 Y N -0.521 119.562 120.300 -0.361 0.000 2.449 117 Y HA 0.430 4.981 4.550 0.000 0.000 0.254 117 Y C 1.472 176.971 175.900 -0.668 0.000 1.140 117 Y CA -1.206 56.514 58.100 -0.634 0.000 1.272 117 Y CB 0.093 37.763 38.460 -1.316 0.000 1.114 117 Y HN 0.039 nan 8.280 nan 0.000 0.525 118 M N 0.324 119.705 119.600 -0.365 0.000 2.219 118 M HA 0.090 4.570 4.480 0.000 0.000 0.353 118 M C -0.585 175.512 176.300 -0.338 0.000 1.304 118 M CA 0.270 55.320 55.300 -0.416 0.000 1.115 118 M CB 0.049 32.323 32.600 -0.543 0.000 1.664 118 M HN 0.326 nan 8.290 nan 0.000 0.459 119 F N 2.413 122.441 119.950 0.129 0.000 3.058 119 F HA -0.278 4.249 4.527 0.000 0.000 0.295 119 F C -0.716 175.121 175.800 0.062 0.000 0.875 119 F CA 0.293 58.320 58.000 0.044 0.000 1.150 119 F CB -3.167 35.788 39.000 -0.074 0.000 1.175 119 F HN 0.552 nan 8.300 nan 0.000 0.599 120 Y N 2.510 122.871 120.300 0.101 0.000 2.480 120 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 120 Y C 1.199 177.146 175.900 0.077 0.000 1.031 120 Y CA -0.634 57.501 58.100 0.059 0.000 1.295 120 Y CB 0.379 38.839 38.460 -0.001 0.000 1.162 120 Y HN 0.061 nan 8.280 nan 0.000 0.523 121 R N 4.874 125.205 120.500 -0.282 0.000 2.480 121 R HA -0.078 4.262 4.340 0.000 0.000 0.303 121 R C 0.134 176.377 176.300 -0.096 0.000 0.985 121 R CA -0.005 55.995 56.100 -0.167 0.000 1.051 121 R CB 0.109 30.278 30.300 -0.218 0.000 0.935 121 R HN 0.772 nan 8.270 nan 0.000 0.410 125 K N 0.933 121.298 120.400 -0.058 0.000 2.525 125 K HA 0.324 4.645 4.320 0.000 0.000 0.192 125 K C -0.149 176.539 176.600 0.146 0.000 1.029 125 K CA 0.611 56.893 56.287 -0.009 0.000 1.029 125 K CB -0.287 32.105 32.500 -0.180 0.000 0.814 125 K HN 0.424 nan 8.250 nan 0.000 0.503 126 c N 2.040 120.721 118.600 0.135 0.000 2.447 126 c HA 0.167 4.737 4.570 0.000 0.000 0.402 126 c C 0.284 174.416 174.090 0.069 0.000 1.356 126 c CA -0.680 55.725 56.329 0.128 0.000 1.712 126 c CB -1.334 41.232 42.510 0.094 0.000 2.540 126 c HN 0.193 nan 8.230 nan 0.000 0.593 127 T N 3.785 118.377 114.554 0.064 0.000 2.891 127 T HA 0.386 4.736 4.350 0.000 0.000 0.315 127 T C -0.096 174.631 174.700 0.046 0.000 1.054 127 T CA 0.169 62.297 62.100 0.046 0.000 0.958 127 T CB -0.104 68.785 68.868 0.035 0.000 1.008 127 T HN 0.794 nan 8.240 nan 0.000 0.521 128 E N 0.790 121.019 120.200 0.048 0.000 2.389 128 E HA 0.143 4.493 4.350 0.000 0.000 0.281 128 E C -1.321 175.310 176.600 0.052 0.000 1.072 128 E CA -1.136 55.290 56.400 0.044 0.000 0.845 128 E CB 0.238 29.962 29.700 0.041 0.000 1.239 128 E HN 0.265 nan 8.360 nan 0.000 0.434 129 T N 1.591 116.172 114.554 0.045 0.000 2.750 129 T HA 0.054 4.405 4.350 0.000 0.000 0.277 129 T C 0.433 175.177 174.700 0.073 0.000 0.996 129 T CA 0.236 62.368 62.100 0.053 0.000 1.195 129 T CB -0.007 68.885 68.868 0.040 0.000 0.963 129 T HN 0.402 nan 8.240 nan 0.000 0.516 130 S N 2.998 118.762 115.700 0.106 0.000 2.558 130 S HA 0.026 4.496 4.470 0.000 0.000 0.288 130 S C 0.725 175.414 174.600 0.147 0.000 1.318 130 S CA -0.409 57.896 58.200 0.175 0.000 1.056 130 S CB 0.412 63.741 63.200 0.215 0.000 0.853 130 S HN 0.738 nan 8.310 nan 0.000 0.505 131 E N 1.049 121.330 120.200 0.135 0.000 2.390 131 E HA 0.073 4.423 4.350 0.000 0.000 0.261 131 E C -0.272 176.456 176.600 0.214 0.000 1.076 131 E CA -0.436 55.986 56.400 0.037 0.000 0.905 131 E CB 0.515 30.011 29.700 -0.339 0.000 0.984 131 E HN 0.381 nan 8.360 nan 0.000 0.427 132 E N 0.994 121.296 120.200 0.170 0.000 2.277 132 E HA 0.169 4.519 4.350 0.000 0.000 0.274 132 E C -0.569 176.186 176.600 0.259 0.000 1.022 132 E CA -0.525 55.983 56.400 0.181 0.000 0.853 132 E CB 1.101 30.858 29.700 0.096 0.000 1.086 132 E HN 0.475 nan 8.360 nan 0.000 0.397 133 c N 0.000 118.679 118.600 0.132 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.344 56.329 0.026 0.000 1.963 133 c CB 0.000 42.452 42.510 -0.097 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568