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 3m17_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.138 176.117 0.034 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 1 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 2 Q N 2.032 121.884 119.800 0.088 0.000 2.337 2 Q HA 0.728 5.073 4.340 0.008 0.000 0.266 2 Q C -1.187 174.928 176.000 0.193 0.000 1.023 2 Q CA -0.976 54.937 55.803 0.182 0.000 0.829 2 Q CB 2.950 31.779 28.738 0.152 0.000 1.306 2 Q HN 0.519 nan 8.270 nan 0.000 0.449 3 R N 0.823 121.498 120.500 0.291 0.000 2.561 3 R HA 0.369 4.713 4.340 0.008 0.000 0.297 3 R C -0.645 175.809 176.300 0.257 0.000 0.969 3 R CA -0.597 55.646 56.100 0.237 0.000 0.879 3 R CB 2.281 32.713 30.300 0.220 0.000 1.178 3 R HN 0.456 nan 8.270 nan 0.000 0.445 4 T N 4.237 118.899 114.554 0.179 0.000 2.884 4 T HA 0.247 4.602 4.350 0.008 0.000 0.298 4 T C -2.081 172.677 174.700 0.097 0.000 0.998 4 T CA -1.535 60.648 62.100 0.139 0.000 1.124 4 T CB 0.652 69.585 68.868 0.108 0.000 0.931 4 T HN 0.311 nan 8.240 nan 0.000 0.531 5 P HA 0.216 nan 4.420 nan 0.000 0.271 5 P C -0.832 176.487 177.300 0.032 0.000 1.216 5 P CA -0.366 62.750 63.100 0.026 0.000 0.776 5 P CB 0.593 32.153 31.700 -0.234 0.000 0.881 6 K N 3.172 123.604 120.400 0.054 0.000 2.183 6 K HA 0.458 4.783 4.320 0.008 0.000 0.274 6 K C -0.696 175.905 176.600 0.001 0.000 1.009 6 K CA -0.722 55.583 56.287 0.030 0.000 0.888 6 K CB 0.386 32.908 32.500 0.037 0.000 1.078 6 K HN 0.422 nan 8.250 nan 0.000 0.459 7 I N 4.114 124.699 120.570 0.024 0.000 2.410 7 I HA 0.232 4.407 4.170 0.008 0.000 0.286 7 I C -0.620 175.556 176.117 0.098 0.000 1.009 7 I CA -0.690 60.630 61.300 0.034 0.000 1.111 7 I CB 1.888 39.896 38.000 0.013 0.000 1.262 7 I HN 0.498 nan 8.210 nan 0.000 0.443 8 Q N 5.076 124.970 119.800 0.157 0.000 2.365 8 Q HA 0.750 5.094 4.340 0.008 0.000 0.269 8 Q C -1.310 174.806 176.000 0.194 0.000 1.061 8 Q CA -0.934 55.025 55.803 0.259 0.000 0.816 8 Q CB 3.590 32.594 28.738 0.444 0.000 1.325 8 Q HN 0.433 nan 8.270 nan 0.000 0.446 9 V N 2.895 122.950 119.914 0.235 0.000 2.525 9 V HA 0.621 4.746 4.120 0.008 0.000 0.299 9 V C -1.217 175.095 176.094 0.365 0.000 1.034 9 V CA -0.825 61.548 62.300 0.122 0.000 0.863 9 V CB 0.386 32.316 31.823 0.178 0.000 0.999 9 V HN 0.776 nan 8.190 nan 0.000 0.423 10 Y N 1.625 122.044 120.300 0.198 0.000 2.656 10 Y HA 0.811 5.366 4.550 0.007 0.000 0.334 10 Y C -0.180 175.757 175.900 0.061 0.000 1.179 10 Y CA -1.110 57.168 58.100 0.296 0.000 1.050 10 Y CB 1.140 39.736 38.460 0.227 0.000 1.308 10 Y HN 0.553 nan 8.280 nan 0.000 0.456 11 S N 0.923 116.861 115.700 0.396 0.000 2.687 11 S HA 0.441 4.916 4.470 0.008 0.000 0.283 11 S C 0.759 175.526 174.600 0.278 0.000 1.170 11 S CA -0.777 57.558 58.200 0.224 0.000 1.008 11 S CB 2.104 65.507 63.200 0.338 0.000 1.026 11 S HN 0.962 nan 8.310 nan 0.000 0.541 12 R N 0.299 120.893 120.500 0.156 0.000 2.081 12 R HA -0.045 4.299 4.340 0.008 0.000 0.235 12 R C 0.022 176.189 176.300 -0.221 0.000 1.131 12 R CA 1.213 57.278 56.100 -0.057 0.000 0.960 12 R CB -0.195 30.005 30.300 -0.168 0.000 0.856 12 R HN 0.747 nan 8.270 nan 0.000 0.436 13 H N -0.842 118.334 119.070 0.176 0.000 2.771 13 H HA 0.356 4.916 4.556 0.008 0.000 0.367 13 H C -2.335 173.093 175.328 0.167 0.000 1.172 13 H CA -2.702 53.428 56.048 0.137 0.000 1.186 13 H CB 1.426 31.255 29.762 0.112 0.000 1.790 13 H HN -0.019 nan 8.280 nan 0.000 0.556 14 P HA 0.023 nan 4.420 nan 0.000 0.262 14 P C -0.615 176.815 177.300 0.216 0.000 1.182 14 P CA 0.039 63.265 63.100 0.211 0.000 0.761 14 P CB 0.268 32.053 31.700 0.140 0.000 0.795 15 A N 2.667 125.641 122.820 0.256 0.000 2.450 15 A HA 0.497 4.821 4.320 0.008 0.000 0.255 15 A C 0.522 178.189 177.584 0.140 0.000 1.096 15 A CA 0.173 52.366 52.037 0.261 0.000 0.778 15 A CB -0.489 18.776 19.000 0.442 0.000 1.031 15 A HN 0.565 nan 8.150 nan 0.000 0.494 16 E N 3.056 123.307 120.200 0.086 0.000 2.274 16 E HA 0.476 4.830 4.350 0.008 0.000 0.269 16 E C -0.894 175.714 176.600 0.013 0.000 0.891 16 E CA -0.996 55.429 56.400 0.042 0.000 0.784 16 E CB 0.580 30.294 29.700 0.024 0.000 1.225 16 E HN 0.733 nan 8.360 nan 0.000 0.412 17 N N 0.993 119.706 118.700 0.023 0.000 2.411 17 N HA 0.358 5.102 4.740 0.008 0.000 0.261 17 N C 1.434 176.938 175.510 -0.010 0.000 1.248 17 N CA 1.759 54.816 53.050 0.012 0.000 0.885 17 N CB 1.299 39.803 38.487 0.028 0.000 1.062 17 N HN 1.334 nan 8.380 nan 0.000 0.471 18 G N 1.427 110.209 108.800 -0.029 0.000 2.299 18 G HA2 -0.307 3.658 3.960 0.008 0.000 0.237 18 G HA3 -0.307 3.658 3.960 0.008 0.000 0.237 18 G C 0.294 175.163 174.900 -0.051 0.000 1.027 18 G CA 0.245 45.325 45.100 -0.033 0.000 0.619 18 G HN 0.619 nan 8.290 nan 0.000 0.513 19 K N 1.605 121.970 120.400 -0.058 0.000 2.234 19 K HA 0.548 4.872 4.320 0.008 0.000 0.282 19 K C 0.676 177.211 176.600 -0.109 0.000 1.039 19 K CA 0.255 56.504 56.287 -0.063 0.000 0.928 19 K CB 0.809 33.285 32.500 -0.040 0.000 1.039 19 K HN 0.192 nan 8.250 nan 0.000 0.470 20 S N 3.149 118.791 115.700 -0.097 0.000 2.560 20 S HA 0.093 4.568 4.470 0.008 0.000 0.284 20 S C -0.288 174.258 174.600 -0.090 0.000 1.327 20 S CA -0.192 57.931 58.200 -0.128 0.000 1.055 20 S CB 0.314 63.463 63.200 -0.085 0.000 0.868 20 S HN 0.797 nan 8.310 nan 0.000 0.506 21 N N 1.402 120.013 118.700 -0.150 0.000 3.449 21 N HA 0.518 5.263 4.740 0.008 0.000 0.312 21 N C -2.134 173.407 175.510 0.051 0.000 1.582 21 N CA -0.581 52.498 53.050 0.047 0.000 0.850 21 N CB 0.662 39.138 38.487 -0.018 0.000 1.822 21 N HN 0.544 nan 8.380 nan 0.000 0.577 22 F N 0.668 120.778 119.950 0.267 0.000 2.561 22 F HA 0.502 5.034 4.527 0.008 0.000 0.313 22 F C -0.469 175.354 175.800 0.039 0.000 1.126 22 F CA -0.782 57.336 58.000 0.196 0.000 0.918 22 F CB 1.778 40.809 39.000 0.052 0.000 1.199 22 F HN 0.229 nan 8.300 nan 0.000 0.444 23 L N 5.240 126.311 121.223 -0.255 0.000 2.272 23 L HA 0.524 4.869 4.340 0.008 0.000 0.289 23 L C -0.907 175.735 176.870 -0.380 0.000 1.032 23 L CA -0.234 54.152 54.840 -0.756 0.000 0.810 23 L CB 0.449 41.472 42.059 -1.726 0.000 1.205 23 L HN 0.445 nan 8.230 nan 0.000 0.422 24 N N 4.049 122.515 118.700 -0.390 0.000 2.399 24 N HA 0.339 5.084 4.740 0.008 0.000 0.295 24 N C -1.313 173.960 175.510 -0.395 0.000 1.048 24 N CA -0.352 52.500 53.050 -0.331 0.000 0.886 24 N CB 1.921 40.112 38.487 -0.493 0.000 1.185 24 N HN 0.608 nan 8.380 nan 0.000 0.487 25 c N 3.906 122.424 118.600 -0.138 0.000 2.316 25 c HA 0.389 4.964 4.570 0.008 0.000 0.324 25 c C -0.857 173.316 174.090 0.138 0.000 1.226 25 c CA -0.760 55.539 56.329 -0.050 0.000 1.450 25 c CB -1.321 41.179 42.510 -0.016 0.000 2.123 25 c HN 0.672 nan 8.230 nan 0.000 0.454 26 Y N 6.089 126.386 120.300 -0.005 0.000 2.353 26 Y HA 0.633 5.187 4.550 0.007 0.000 0.340 26 Y C -0.544 175.463 175.900 0.179 0.000 0.972 26 Y CA -0.590 57.592 58.100 0.138 0.000 1.157 26 Y CB 1.096 39.676 38.460 0.200 0.000 1.157 26 Y HN 0.529 nan 8.280 nan 0.000 0.495 27 V N 6.598 126.480 119.914 -0.053 0.000 2.370 27 V HA 0.638 4.762 4.120 0.008 0.000 0.283 27 V C -0.456 175.609 176.094 -0.048 0.000 1.023 27 V CA -0.351 61.908 62.300 -0.068 0.000 0.857 27 V CB 0.919 32.740 31.823 -0.004 0.000 0.985 27 V HN 0.848 nan 8.190 nan 0.000 0.443 28 S N 2.152 117.813 115.700 -0.064 0.000 2.618 28 S HA 0.812 5.287 4.470 0.008 0.000 0.277 28 S C 0.396 175.094 174.600 0.165 0.000 1.138 28 S CA -0.108 58.099 58.200 0.010 0.000 0.844 28 S CB 1.854 64.837 63.200 -0.361 0.000 1.127 28 S HN 2.221 nan 8.310 nan 0.000 0.474 29 G N 0.587 109.446 108.800 0.099 0.000 2.198 29 G HA2 -0.143 3.821 3.960 0.008 0.000 0.257 29 G HA3 -0.143 3.821 3.960 0.008 0.000 0.257 29 G C -0.346 174.652 174.900 0.162 0.000 1.042 29 G CA 0.462 45.620 45.100 0.098 0.000 0.791 29 G HN 1.686 nan 8.290 nan 0.000 0.502 30 F N -1.198 118.810 119.950 0.098 0.000 2.556 30 F HA 0.932 5.464 4.527 0.009 0.000 0.327 30 F C -0.106 175.859 175.800 0.275 0.000 1.059 30 F CA -1.888 56.138 58.000 0.043 0.000 0.953 30 F CB 1.694 40.522 39.000 -0.287 0.000 1.227 30 F HN 0.201 nan 8.300 nan 0.000 0.478 31 H N 1.097 120.416 119.070 0.415 0.000 3.123 31 H HA 0.315 4.875 4.556 0.007 0.000 0.346 31 H C -3.036 172.579 175.328 0.478 0.000 1.138 31 H CA -1.367 54.944 56.048 0.438 0.000 1.273 31 H CB 3.125 33.052 29.762 0.275 0.000 1.926 31 H HN 0.484 nan 8.280 nan 0.000 0.524 32 P HA 0.032 nan 4.420 nan 0.000 0.286 32 P C 0.675 178.005 177.300 0.050 0.000 1.293 32 P CA -0.097 63.046 63.100 0.071 0.000 0.770 32 P CB 0.815 32.556 31.700 0.068 0.000 1.206 33 S N -2.493 112.938 115.700 -0.447 0.000 2.461 33 S HA -0.040 4.435 4.470 0.008 0.000 0.228 33 S C 0.476 175.039 174.600 -0.061 0.000 1.005 33 S CA 0.375 58.202 58.200 -0.623 0.000 0.942 33 S CB -0.956 61.366 63.200 -1.463 0.000 0.776 33 S HN 0.331 nan 8.310 nan 0.000 0.514 34 D N 1.582 121.960 120.400 -0.037 0.000 2.434 34 D HA 0.515 5.159 4.640 0.008 0.000 0.252 34 D C -0.574 175.765 176.300 0.064 0.000 1.185 34 D CA 0.558 54.553 54.000 -0.009 0.000 0.886 34 D CB 0.474 41.248 40.800 -0.044 0.000 1.148 34 D HN 0.390 nan 8.370 nan 0.000 0.483 35 I N 1.117 121.678 120.570 -0.014 0.000 2.918 35 I HA 0.200 4.375 4.170 0.008 0.000 0.301 35 I C -1.392 174.660 176.117 -0.107 0.000 1.312 35 I CA -0.594 60.650 61.300 -0.094 0.000 1.007 35 I CB 2.041 39.812 38.000 -0.380 0.000 1.281 35 I HN 0.033 nan 8.210 nan 0.000 0.440 36 E N 5.489 125.608 120.200 -0.135 0.000 2.185 36 E HA 0.525 4.880 4.350 0.008 0.000 0.261 36 E C -1.822 174.641 176.600 -0.228 0.000 0.879 36 E CA -0.460 55.852 56.400 -0.148 0.000 0.756 36 E CB 2.208 31.844 29.700 -0.107 0.000 1.152 36 E HN 0.361 nan 8.360 nan 0.000 0.416 37 V N 4.148 123.843 119.914 -0.364 0.000 2.588 37 V HA 0.405 4.529 4.120 0.008 0.000 0.304 37 V C -0.471 175.280 176.094 -0.572 0.000 1.042 37 V CA -0.886 61.094 62.300 -0.532 0.000 0.877 37 V CB 2.109 33.446 31.823 -0.810 0.000 0.996 37 V HN 0.547 nan 8.190 nan 0.000 0.425 38 D N 3.690 123.876 120.400 -0.357 0.000 2.619 38 D HA 0.593 5.237 4.640 0.008 0.000 0.241 38 D C -0.808 175.376 176.300 -0.192 0.000 1.087 38 D CA -0.334 53.515 54.000 -0.253 0.000 0.851 38 D CB 3.015 43.726 40.800 -0.149 0.000 1.474 38 D HN 0.300 nan 8.370 nan 0.000 0.478 39 L N 1.792 122.931 121.223 -0.141 0.000 2.282 39 L HA 0.418 4.762 4.340 0.008 0.000 0.288 39 L C -0.228 176.624 176.870 -0.029 0.000 1.033 39 L CA -0.592 54.198 54.840 -0.085 0.000 0.807 39 L CB 1.069 43.074 42.059 -0.091 0.000 1.209 39 L HN 0.119 nan 8.230 nan 0.000 0.423 40 L N 4.122 125.349 121.223 0.007 0.000 2.309 40 L HA 0.489 4.834 4.340 0.008 0.000 0.282 40 L C -0.056 176.854 176.870 0.066 0.000 1.036 40 L CA -0.539 54.315 54.840 0.022 0.000 0.806 40 L CB 1.575 43.636 42.059 0.004 0.000 1.220 40 L HN 0.522 nan 8.230 nan 0.000 0.429 41 K N 3.918 124.325 120.400 0.012 0.000 2.527 41 K HA 0.229 4.553 4.320 0.008 0.000 0.240 41 K C -0.492 176.028 176.600 -0.133 0.000 0.989 41 K CA -0.409 55.814 56.287 -0.107 0.000 0.985 41 K CB 0.350 32.864 32.500 0.025 0.000 1.221 41 K HN 0.640 nan 8.250 nan 0.000 0.458 42 N N 2.950 121.546 118.700 -0.173 0.000 2.754 42 N HA -0.211 4.534 4.740 0.008 0.000 0.248 42 N C 0.531 176.009 175.510 -0.054 0.000 1.093 42 N CA 1.457 54.444 53.050 -0.104 0.000 0.699 42 N CB -1.203 37.225 38.487 -0.098 0.000 1.016 42 N HN 1.071 nan 8.380 nan 0.000 0.552 43 G N -2.439 106.337 108.800 -0.040 0.000 2.308 43 G HA2 -0.237 3.727 3.960 0.008 0.000 0.221 43 G HA3 -0.237 3.727 3.960 0.008 0.000 0.221 43 G C 0.061 174.948 174.900 -0.021 0.000 1.032 43 G CA 1.154 46.239 45.100 -0.024 0.000 0.623 43 G HN 1.010 nan 8.290 nan 0.000 0.506 44 E N 1.418 121.605 120.200 -0.022 0.000 2.313 44 E HA 0.721 5.076 4.350 0.008 0.000 0.272 44 E C 0.453 177.046 176.600 -0.012 0.000 1.038 44 E CA -0.250 56.141 56.400 -0.015 0.000 0.863 44 E CB 0.290 29.983 29.700 -0.011 0.000 1.060 44 E HN 0.704 nan 8.360 nan 0.000 0.402 45 R N 0.598 121.089 120.500 -0.014 0.000 2.570 45 R HA 0.228 4.573 4.340 0.008 0.000 0.277 45 R C -0.007 176.292 176.300 -0.003 0.000 1.039 45 R CA 0.017 56.107 56.100 -0.017 0.000 1.065 45 R CB 0.120 30.405 30.300 -0.024 0.000 0.964 45 R HN 0.599 nan 8.270 nan 0.000 0.428 46 I N 2.871 123.441 120.570 0.001 0.000 2.441 46 I HA 0.011 4.186 4.170 0.008 0.000 0.287 46 I C 1.892 178.013 176.117 0.006 0.000 1.049 46 I CA 0.232 61.541 61.300 0.014 0.000 1.381 46 I CB 1.400 39.412 38.000 0.020 0.000 1.409 46 I HN 0.819 nan 8.210 nan 0.000 0.523 47 E N 5.354 125.561 120.200 0.012 0.000 2.001 47 E HA -0.103 4.251 4.350 0.008 0.000 0.193 47 E C 1.442 178.049 176.600 0.011 0.000 0.994 47 E CA 1.652 58.058 56.400 0.010 0.000 0.815 47 E CB -0.447 29.261 29.700 0.012 0.000 0.770 47 E HN 0.638 nan 8.360 nan 0.000 0.453 48 K N 0.753 121.160 120.400 0.012 0.000 2.262 48 K HA 0.579 4.903 4.320 0.008 0.000 0.288 48 K C -0.696 175.907 176.600 0.004 0.000 1.090 48 K CA 0.055 56.347 56.287 0.009 0.000 0.918 48 K CB 0.184 32.690 32.500 0.011 0.000 1.139 48 K HN 0.385 nan 8.250 nan 0.000 0.462 49 V N 3.355 123.271 119.914 0.004 0.000 2.577 49 V HA 0.342 4.467 4.120 0.008 0.000 0.303 49 V C -0.402 175.656 176.094 -0.060 0.000 1.042 49 V CA -0.912 61.388 62.300 -0.001 0.000 0.872 49 V CB 1.684 33.544 31.823 0.061 0.000 0.998 49 V HN 0.936 nan 8.190 nan 0.000 0.423 50 E N 2.645 122.685 120.200 -0.267 0.000 2.232 50 E HA 0.706 5.061 4.350 0.008 0.000 0.265 50 E C -1.221 174.856 176.600 -0.872 0.000 1.001 50 E CA -0.716 55.353 56.400 -0.551 0.000 0.870 50 E CB 1.923 31.272 29.700 -0.585 0.000 1.175 50 E HN 0.945 nan 8.360 nan 0.000 0.407 51 H N -2.213 116.406 119.070 -0.752 0.000 2.961 51 H HA 0.425 4.985 4.556 0.007 0.000 0.371 51 H C -0.756 174.417 175.328 -0.258 0.000 1.190 51 H CA -1.050 54.553 56.048 -0.740 0.000 1.138 51 H CB 0.832 29.878 29.762 -1.192 0.000 1.816 51 H HN 0.411 nan 8.280 nan 0.000 0.551 52 S N 0.895 116.684 115.700 0.148 0.000 2.617 52 S HA 0.149 4.623 4.470 0.008 0.000 0.259 52 S C -0.227 174.492 174.600 0.199 0.000 1.301 52 S CA -0.694 57.623 58.200 0.195 0.000 0.984 52 S CB 0.380 63.719 63.200 0.232 0.000 0.954 52 S HN 0.692 nan 8.310 nan 0.000 0.572 53 D N 0.653 121.130 120.400 0.128 0.000 2.389 53 D HA 0.146 4.791 4.640 0.008 0.000 0.247 53 D C -0.065 176.271 176.300 0.059 0.000 1.128 53 D CA -0.093 53.966 54.000 0.098 0.000 0.884 53 D CB 0.282 41.111 40.800 0.048 0.000 1.194 53 D HN 0.514 nan 8.370 nan 0.000 0.441 54 L N 2.389 123.642 121.223 0.049 0.000 2.678 54 L HA -0.024 4.321 4.340 0.008 0.000 0.276 54 L C 0.573 177.455 176.870 0.021 0.000 1.142 54 L CA 0.514 55.377 54.840 0.039 0.000 0.961 54 L CB -0.129 41.944 42.059 0.022 0.000 1.291 54 L HN 0.252 nan 8.230 nan 0.000 0.476 55 S N 4.044 119.632 115.700 -0.188 0.000 2.768 55 S HA 0.800 5.274 4.470 0.008 0.000 0.300 55 S C -0.725 173.630 174.600 -0.407 0.000 1.122 55 S CA -0.613 57.348 58.200 -0.400 0.000 0.995 55 S CB 1.337 64.120 63.200 -0.695 0.000 1.195 55 S HN 0.402 nan 8.310 nan 0.000 0.547 56 F N 0.015 119.682 119.950 -0.472 0.000 2.619 56 F HA 0.783 5.313 4.527 0.005 0.000 0.308 56 F C -0.281 175.459 175.800 -0.101 0.000 1.097 56 F CA -0.928 56.833 58.000 -0.397 0.000 0.953 56 F CB 0.793 39.420 39.000 -0.620 0.000 1.287 56 F HN 0.497 nan 8.300 nan 0.000 0.446 57 S N 0.522 116.379 115.700 0.261 0.000 2.719 57 S HA 0.603 5.077 4.470 0.008 0.000 0.285 57 S C 1.132 175.718 174.600 -0.022 0.000 1.137 57 S CA -0.246 58.051 58.200 0.163 0.000 1.012 57 S CB 0.939 64.245 63.200 0.177 0.000 1.134 57 S HN 1.130 nan 8.310 nan 0.000 0.544 58 K N 0.342 120.671 120.400 -0.118 0.000 2.281 58 K HA -0.134 4.191 4.320 0.008 0.000 0.203 58 K C 1.071 177.438 176.600 -0.388 0.000 1.046 58 K CA 1.849 57.977 56.287 -0.266 0.000 0.938 58 K CB -1.438 30.960 32.500 -0.171 0.000 0.737 58 K HN 0.875 nan 8.250 nan 0.000 0.458 59 D N -3.114 117.166 120.400 -0.200 0.000 2.336 59 D HA 0.020 4.664 4.640 0.008 0.000 0.228 59 D C 0.063 176.379 176.300 0.027 0.000 1.120 59 D CA -0.312 53.631 54.000 -0.095 0.000 0.839 59 D CB -0.785 40.020 40.800 0.007 0.000 0.932 59 D HN 0.638 nan 8.370 nan 0.000 0.509 60 W N 0.160 121.443 121.300 -0.029 0.000 2.062 60 W HA -0.284 4.378 4.660 0.003 0.000 0.257 60 W C 0.222 176.542 176.519 -0.332 0.000 1.024 60 W CA 0.559 57.761 57.345 -0.239 0.000 0.471 60 W CB -2.524 26.754 29.460 -0.304 0.000 2.039 60 W HN 0.223 nan 8.180 nan 0.000 1.321 61 S N 0.464 116.165 115.700 0.001 0.000 2.537 61 S HA 0.640 5.115 4.470 0.008 0.000 0.275 61 S C -0.215 174.264 174.600 -0.201 0.000 1.272 61 S CA -0.824 57.350 58.200 -0.043 0.000 1.050 61 S CB 0.805 64.033 63.200 0.047 0.000 0.961 61 S HN 0.061 nan 8.310 nan 0.000 0.496 62 F N 2.345 122.094 119.950 -0.336 0.000 2.410 62 F HA 0.482 5.014 4.527 0.008 0.000 0.334 62 F C 0.401 175.819 175.800 -0.636 0.000 1.134 62 F CA -0.396 57.258 58.000 -0.577 0.000 1.227 62 F CB 0.531 38.992 39.000 -0.899 0.000 1.194 62 F HN 0.760 nan 8.300 nan 0.000 0.571 63 Y N 0.166 120.440 120.300 -0.044 0.000 2.609 63 Y HA 0.859 5.413 4.550 0.007 0.000 0.342 63 Y C -1.836 174.247 175.900 0.305 0.000 1.058 63 Y CA -1.896 56.280 58.100 0.127 0.000 1.055 63 Y CB 1.464 40.021 38.460 0.161 0.000 1.292 63 Y HN 0.559 nan 8.280 nan 0.000 0.476 64 L N 2.721 124.288 121.223 0.573 0.000 2.565 64 L HA 0.479 4.823 4.340 0.008 0.000 0.261 64 L C -2.058 175.112 176.870 0.498 0.000 0.932 64 L CA -0.930 54.170 54.840 0.435 0.000 0.878 64 L CB 2.385 44.653 42.059 0.349 0.000 1.333 64 L HN 0.837 nan 8.230 nan 0.000 0.409 65 L N 3.757 125.230 121.223 0.416 0.000 2.305 65 L HA 0.528 4.873 4.340 0.008 0.000 0.284 65 L C -1.490 175.526 176.870 0.243 0.000 1.013 65 L CA 0.109 55.197 54.840 0.413 0.000 0.819 65 L CB 1.188 43.468 42.059 0.368 0.000 1.227 65 L HN 0.369 nan 8.230 nan 0.000 0.417 66 Y N 5.193 125.614 120.300 0.203 0.000 2.341 66 Y HA 0.589 5.144 4.550 0.008 0.000 0.337 66 Y C -0.789 175.162 175.900 0.086 0.000 1.014 66 Y CA -0.072 58.064 58.100 0.060 0.000 1.111 66 Y CB 1.455 39.911 38.460 -0.007 0.000 1.194 66 Y HN 0.579 nan 8.280 nan 0.000 0.462 67 Y N -0.316 120.058 120.300 0.123 0.000 2.534 67 Y HA 0.727 5.281 4.550 0.007 0.000 0.345 67 Y C -0.882 175.064 175.900 0.076 0.000 1.031 67 Y CA -1.315 56.817 58.100 0.053 0.000 1.022 67 Y CB 1.698 40.192 38.460 0.057 0.000 1.292 67 Y HN 0.456 nan 8.280 nan 0.000 0.459 68 T N 1.592 116.230 114.554 0.141 0.000 2.916 68 T HA 0.266 4.620 4.350 0.008 0.000 0.298 68 T C -1.313 173.374 174.700 -0.022 0.000 1.031 68 T CA -0.639 61.492 62.100 0.052 0.000 0.993 68 T CB 1.377 70.197 68.868 -0.079 0.000 1.045 68 T HN 0.887 nan 8.240 nan 0.000 0.454 69 E N 3.387 123.489 120.200 -0.164 0.000 2.384 69 E HA 0.472 4.826 4.350 0.008 0.000 0.266 69 E C -0.797 175.724 176.600 -0.132 0.000 1.012 69 E CA -0.304 55.736 56.400 -0.600 0.000 0.901 69 E CB 0.326 29.603 29.700 -0.705 0.000 0.967 69 E HN 0.468 nan 8.360 nan 0.000 0.435 70 F N 0.301 120.002 119.950 -0.414 0.000 2.741 70 F HA 0.489 5.021 4.527 0.008 0.000 0.313 70 F C -1.655 174.030 175.800 -0.192 0.000 1.153 70 F CA -1.285 56.558 58.000 -0.261 0.000 0.931 70 F CB 1.178 39.982 39.000 -0.325 0.000 1.335 70 F HN 0.114 nan 8.300 nan 0.000 0.460 71 T N 3.247 117.564 114.554 -0.395 0.000 2.864 71 T HA 0.491 4.846 4.350 0.008 0.000 0.299 71 T C -2.985 171.498 174.700 -0.363 0.000 1.011 71 T CA -1.099 60.737 62.100 -0.441 0.000 0.975 71 T CB 1.355 70.117 68.868 -0.176 0.000 0.962 71 T HN 0.499 nan 8.240 nan 0.000 0.448 72 P HA 0.388 nan 4.420 nan 0.000 0.282 72 P C 0.096 177.446 177.300 0.084 0.000 1.274 72 P CA -0.152 62.920 63.100 -0.047 0.000 0.770 72 P CB 0.292 32.023 31.700 0.052 0.000 0.867 73 T N 0.656 115.312 114.554 0.171 0.000 2.849 73 T HA 0.491 4.845 4.350 0.008 0.000 0.276 73 T C 1.455 176.228 174.700 0.123 0.000 0.971 73 T CA 0.223 62.389 62.100 0.111 0.000 0.949 73 T CB 0.044 68.966 68.868 0.090 0.000 1.093 73 T HN 0.269 nan 8.240 nan 0.000 0.545 74 E N -0.297 119.948 120.200 0.075 0.000 2.107 74 E HA 0.140 4.495 4.350 0.008 0.000 0.191 74 E C 2.138 178.773 176.600 0.058 0.000 0.982 74 E CA 1.968 58.404 56.400 0.060 0.000 0.809 74 E CB -1.144 28.578 29.700 0.035 0.000 0.756 74 E HN 0.899 nan 8.360 nan 0.000 0.459 75 K N 1.082 121.512 120.400 0.050 0.000 2.374 75 K HA 0.149 4.474 4.320 0.008 0.000 0.196 75 K C 0.469 177.081 176.600 0.019 0.000 1.023 75 K CA 0.432 56.737 56.287 0.029 0.000 1.103 75 K CB -0.055 32.454 32.500 0.016 0.000 0.848 75 K HN 0.327 nan 8.250 nan 0.000 0.528 76 D N 2.118 122.549 120.400 0.052 0.000 2.336 76 D HA 0.334 4.979 4.640 0.008 0.000 0.249 76 D C -0.119 176.159 176.300 -0.037 0.000 1.213 76 D CA 0.251 54.231 54.000 -0.034 0.000 0.870 76 D CB 0.972 41.816 40.800 0.073 0.000 1.076 76 D HN 0.584 nan 8.370 nan 0.000 0.483 77 E N 2.447 122.558 120.200 -0.149 0.000 2.216 77 E HA 0.456 4.811 4.350 0.008 0.000 0.279 77 E C -1.110 175.375 176.600 -0.191 0.000 0.997 77 E CA -0.545 55.833 56.400 -0.036 0.000 0.817 77 E CB 0.995 30.691 29.700 -0.006 0.000 1.096 77 E HN 0.401 nan 8.360 nan 0.000 0.393 78 Y N -0.283 120.188 120.300 0.286 0.000 2.524 78 Y HA 0.746 5.300 4.550 0.008 0.000 0.344 78 Y C 0.510 176.514 175.900 0.173 0.000 1.012 78 Y CA -0.264 57.958 58.100 0.204 0.000 1.068 78 Y CB 2.656 41.218 38.460 0.170 0.000 1.249 78 Y HN 0.877 nan 8.280 nan 0.000 0.468 79 A N 0.484 123.441 122.820 0.229 0.000 2.593 79 A HA 0.724 5.048 4.320 0.008 0.000 0.290 79 A C -1.862 175.753 177.584 0.052 0.000 1.126 79 A CA -0.734 51.382 52.037 0.132 0.000 0.695 79 A CB 1.299 20.348 19.000 0.080 0.000 1.290 79 A HN 0.841 nan 8.150 nan 0.000 0.414 80 c N 1.043 119.657 118.600 0.023 0.000 2.383 80 c HA 0.732 5.307 4.570 0.008 0.000 0.330 80 c C -0.167 173.895 174.090 -0.047 0.000 1.168 80 c CA -0.517 55.792 56.329 -0.034 0.000 1.374 80 c CB -0.018 42.469 42.510 -0.037 0.000 2.014 80 c HN 0.864 nan 8.230 nan 0.000 0.439 81 R N 4.820 125.273 120.500 -0.078 0.000 2.254 81 R HA 0.733 5.078 4.340 0.008 0.000 0.318 81 R C -1.252 174.974 176.300 -0.123 0.000 1.031 81 R CA -0.150 55.901 56.100 -0.081 0.000 0.905 81 R CB 1.122 31.377 30.300 -0.074 0.000 1.050 81 R HN 0.683 nan 8.270 nan 0.000 0.456 82 V N 3.922 123.773 119.914 -0.105 0.000 2.735 82 V HA 0.409 4.534 4.120 0.008 0.000 0.310 82 V C -0.706 175.329 176.094 -0.097 0.000 1.061 82 V CA -0.981 61.239 62.300 -0.133 0.000 0.913 82 V CB 2.052 33.790 31.823 -0.142 0.000 1.005 82 V HN 0.786 nan 8.190 nan 0.000 0.428 83 N N 1.597 120.236 118.700 -0.101 0.000 2.235 83 N HA 0.547 5.291 4.740 0.008 0.000 0.293 83 N C -1.388 174.117 175.510 -0.008 0.000 1.083 83 N CA -0.492 52.527 53.050 -0.052 0.000 0.801 83 N CB 1.863 40.316 38.487 -0.057 0.000 1.559 83 N HN 0.932 nan 8.380 nan 0.000 0.472 84 H N 1.412 120.416 119.070 -0.110 0.000 3.042 84 H HA 0.201 4.762 4.556 0.007 0.000 0.346 84 H C 0.641 175.941 175.328 -0.047 0.000 1.294 84 H CA -0.463 55.524 56.048 -0.102 0.000 1.141 84 H CB 1.499 31.181 29.762 -0.133 0.000 1.872 84 H HN 0.278 nan 8.280 nan 0.000 0.541 85 V N 0.663 120.219 119.914 -0.596 0.000 2.453 85 V HA -0.219 3.906 4.120 0.008 0.000 0.252 85 V C 2.066 178.071 176.094 -0.149 0.000 1.068 85 V CA 2.394 64.492 62.300 -0.337 0.000 1.070 85 V CB -1.725 29.896 31.823 -0.338 0.000 0.664 85 V HN 0.827 nan 8.190 nan 0.000 0.461 86 T N -1.743 112.785 114.554 -0.043 0.000 3.113 86 T HA 0.192 4.547 4.350 0.008 0.000 0.263 86 T C 0.495 175.247 174.700 0.086 0.000 1.143 86 T CA 0.456 62.627 62.100 0.117 0.000 1.090 86 T CB -0.699 68.339 68.868 0.283 0.000 0.922 86 T HN 0.476 nan 8.240 nan 0.000 0.521 87 L N 1.149 122.407 121.223 0.058 0.000 2.322 87 L HA 0.436 4.781 4.340 0.008 0.000 0.281 87 L C 1.156 178.031 176.870 0.009 0.000 1.014 87 L CA -0.818 54.044 54.840 0.037 0.000 0.815 87 L CB 2.032 44.115 42.059 0.039 0.000 1.247 87 L HN -0.008 nan 8.230 nan 0.000 0.421 88 S N 1.114 116.818 115.700 0.008 0.000 2.357 88 S HA -0.087 4.388 4.470 0.008 0.000 0.221 88 S C 0.405 175.001 174.600 -0.006 0.000 1.031 88 S CA 0.803 59.002 58.200 -0.000 0.000 0.982 88 S CB -0.121 63.081 63.200 0.003 0.000 0.853 88 S HN 0.751 nan 8.310 nan 0.000 0.458 89 Q N 0.784 120.581 119.800 -0.004 0.000 2.433 89 Q HA 0.537 4.882 4.340 0.008 0.000 0.279 89 Q C -3.275 172.719 176.000 -0.011 0.000 1.105 89 Q CA -2.653 53.145 55.803 -0.009 0.000 0.815 89 Q CB 0.961 29.695 28.738 -0.007 0.000 1.403 89 Q HN -0.035 nan 8.270 nan 0.000 0.435 90 P HA -0.058 nan 4.420 nan 0.000 0.266 90 P C -0.796 176.492 177.300 -0.020 0.000 1.195 90 P CA -0.113 62.971 63.100 -0.026 0.000 0.768 90 P CB 0.739 32.417 31.700 -0.036 0.000 0.838 91 K N 3.488 123.874 120.400 -0.024 0.000 2.185 91 K HA 0.468 4.792 4.320 0.008 0.000 0.269 91 K C -0.327 176.261 176.600 -0.019 0.000 0.987 91 K CA -0.700 55.578 56.287 -0.015 0.000 0.865 91 K CB -0.005 32.488 32.500 -0.011 0.000 1.090 91 K HN 0.406 nan 8.250 nan 0.000 0.450 92 I N 3.675 124.242 120.570 -0.006 0.000 2.362 92 I HA 0.394 4.569 4.170 0.008 0.000 0.289 92 I C -0.679 175.449 176.117 0.020 0.000 0.994 92 I CA -1.058 60.243 61.300 0.000 0.000 1.158 92 I CB 2.170 40.171 38.000 0.002 0.000 1.315 92 I HN 0.296 nan 8.210 nan 0.000 0.451 93 V N 5.306 125.238 119.914 0.030 0.000 2.378 93 V HA 0.264 4.389 4.120 0.008 0.000 0.288 93 V C 0.260 176.410 176.094 0.093 0.000 1.016 93 V CA -0.872 61.463 62.300 0.058 0.000 0.840 93 V CB 1.357 33.218 31.823 0.063 0.000 0.994 93 V HN 0.584 nan 8.190 nan 0.000 0.431 94 K N 2.542 123.004 120.400 0.104 0.000 2.319 94 K HA 0.108 4.433 4.320 0.008 0.000 0.265 94 K C -0.440 176.302 176.600 0.237 0.000 1.000 94 K CA -0.597 55.780 56.287 0.149 0.000 0.943 94 K CB 0.779 33.341 32.500 0.104 0.000 0.950 94 K HN 0.753 nan 8.250 nan 0.000 0.485 95 W N 3.214 124.571 121.300 0.095 0.000 2.422 95 W HA 0.221 4.886 4.660 0.008 0.000 0.349 95 W C -0.414 176.177 176.519 0.120 0.000 1.062 95 W CA -1.417 55.996 57.345 0.113 0.000 1.497 95 W CB -0.530 29.018 29.460 0.146 0.000 1.407 95 W HN 0.683 nan 8.180 nan 0.000 0.393 96 D N 4.994 125.376 120.400 -0.030 0.000 2.346 96 D HA 0.062 4.707 4.640 0.008 0.000 0.260 96 D C 0.266 176.281 176.300 -0.475 0.000 1.252 96 D CA 0.180 54.069 54.000 -0.185 0.000 0.895 96 D CB 0.584 41.368 40.800 -0.027 0.000 1.097 96 D HN 0.322 nan 8.370 nan 0.000 0.489 97 R N 3.077 123.187 120.500 -0.650 0.000 2.442 97 R HA 0.387 4.732 4.340 0.008 0.000 0.291 97 R C 0.319 176.453 176.300 -0.276 0.000 1.069 97 R CA 0.602 56.249 56.100 -0.756 0.000 1.022 97 R CB 0.147 30.037 30.300 -0.683 0.000 0.976 97 R HN 0.685 nan 8.270 nan 0.000 0.443 98 D N 1.904 122.239 120.400 -0.107 0.000 3.241 98 D HA -0.117 4.527 4.640 0.008 0.000 0.248 98 D C -0.426 175.891 176.300 0.029 0.000 1.093 98 D CA 1.276 55.285 54.000 0.015 0.000 0.940 98 D CB -1.002 39.795 40.800 -0.005 0.000 0.980 98 D HN 0.465 nan 8.370 nan 0.000 0.421 99 M N 0.000 119.661 119.600 0.102 0.000 2.572 99 M HA 0.000 4.485 4.480 0.008 0.000 0.227 99 M CA 0.000 55.366 55.300 0.109 0.000 0.988 99 M CB 0.000 32.673 32.600 0.122 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411