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 2nnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSHKVTKAHN GATLTVAVGE LVEIQLPSNP TTGFAWYFEG GTKESPNESM DATA SEQUENCE FTVENKYFPP DSKLLGAGGT EHFHVTVKAA GTHAVNLTYM RPWTGPSHDS DATA SEQUENCE ERFTVYLKAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.188 176.300 -0.187 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 S N 0.411 116.014 115.700 -0.162 0.000 2.549 2 S HA 0.211 4.685 4.470 0.007 0.000 0.286 2 S C -0.272 174.230 174.600 -0.164 0.000 1.314 2 S CA -0.018 58.070 58.200 -0.187 0.000 1.062 2 S CB -0.134 62.975 63.200 -0.152 0.000 0.865 2 S HN 0.456 nan 8.310 nan 0.000 0.498 3 H N 1.993 121.016 119.070 -0.078 0.000 3.004 3 H HA 0.169 4.729 4.556 0.007 0.000 0.316 3 H C 0.214 175.479 175.328 -0.106 0.000 1.014 3 H CA 0.324 56.316 56.048 -0.093 0.000 1.454 3 H CB 0.415 30.120 29.762 -0.095 0.000 1.472 3 H HN 0.496 nan 8.280 nan 0.000 0.571 4 K N 3.550 123.954 120.400 0.008 0.000 2.367 4 K HA 0.320 4.645 4.320 0.007 0.000 0.263 4 K C -0.868 175.674 176.600 -0.096 0.000 1.000 4 K CA -0.725 55.532 56.287 -0.050 0.000 0.891 4 K CB 2.161 34.627 32.500 -0.058 0.000 1.117 4 K HN 0.318 nan 8.250 nan 0.000 0.443 5 V N 1.341 121.196 119.914 -0.099 0.000 2.581 5 V HA 0.634 4.759 4.120 0.007 0.000 0.303 5 V C -0.157 175.958 176.094 0.035 0.000 1.041 5 V CA -0.049 62.201 62.300 -0.083 0.000 0.907 5 V CB 1.609 33.372 31.823 -0.100 0.000 0.994 5 V HN 0.929 nan 8.190 nan 0.000 0.442 6 T N 1.832 116.566 114.554 0.301 0.000 2.773 6 T HA 0.411 4.765 4.350 0.007 0.000 0.278 6 T C 0.866 175.528 174.700 -0.063 0.000 1.011 6 T CA -0.034 62.049 62.100 -0.029 0.000 1.014 6 T CB 1.451 70.295 68.868 -0.041 0.000 1.293 6 T HN 0.799 nan 8.240 nan 0.000 0.554 7 K N -0.042 120.233 120.400 -0.209 0.000 2.152 7 K HA -0.067 4.258 4.320 0.007 0.000 0.206 7 K C 2.266 178.898 176.600 0.054 0.000 1.048 7 K CA 1.315 57.547 56.287 -0.091 0.000 0.933 7 K CB -0.852 31.575 32.500 -0.121 0.000 0.721 7 K HN 0.661 nan 8.250 nan 0.000 0.447 8 A N 0.699 123.451 122.820 -0.113 0.000 2.076 8 A HA -0.158 4.166 4.320 0.007 0.000 0.220 8 A C 1.140 178.577 177.584 -0.246 0.000 1.160 8 A CA 1.242 53.146 52.037 -0.223 0.000 0.653 8 A CB -0.569 18.209 19.000 -0.371 0.000 0.801 8 A HN 0.427 nan 8.150 nan 0.000 0.455 9 H N -0.708 118.428 119.070 0.110 0.000 2.524 9 H HA 0.067 4.628 4.556 0.008 0.000 0.280 9 H C 0.161 175.486 175.328 -0.004 0.000 1.018 9 H CA -0.252 55.839 56.048 0.071 0.000 1.165 9 H CB -0.406 29.400 29.762 0.073 0.000 1.411 9 H HN 0.405 nan 8.280 nan 0.000 0.569 10 N N 1.216 119.963 118.700 0.078 0.000 2.301 10 N HA -0.082 4.663 4.740 0.007 0.000 0.267 10 N C 1.393 176.774 175.510 -0.214 0.000 1.304 10 N CA 1.505 54.382 53.050 -0.289 0.000 0.851 10 N CB 0.160 38.605 38.487 -0.071 0.000 1.070 10 N HN 0.621 nan 8.380 nan 0.000 0.483 11 G N 1.342 109.953 108.800 -0.315 0.000 2.199 11 G HA2 -0.197 3.768 3.960 0.007 0.000 0.254 11 G HA3 -0.197 3.768 3.960 0.007 0.000 0.254 11 G C 0.285 175.207 174.900 0.036 0.000 0.982 11 G CA 0.401 45.452 45.100 -0.083 0.000 0.632 11 G HN 0.998 nan 8.290 nan 0.000 0.529 12 A N 0.076 122.886 122.820 -0.017 0.000 2.445 12 A HA 0.633 4.957 4.320 0.007 0.000 0.242 12 A C 0.608 178.244 177.584 0.086 0.000 1.075 12 A CA 1.330 53.390 52.037 0.038 0.000 0.777 12 A CB 0.382 19.409 19.000 0.045 0.000 1.013 12 A HN 0.790 nan 8.150 nan 0.000 0.493 13 T N 2.682 117.275 114.554 0.065 0.000 2.758 13 T HA 0.505 4.859 4.350 0.007 0.000 0.285 13 T C -0.722 173.961 174.700 -0.029 0.000 0.981 13 T CA -0.169 61.967 62.100 0.060 0.000 0.965 13 T CB 0.483 69.363 68.868 0.019 0.000 0.927 13 T HN 0.335 nan 8.240 nan 0.000 0.448 14 L N 3.368 124.555 121.223 -0.060 0.000 2.296 14 L HA 0.434 4.778 4.340 0.007 0.000 0.286 14 L C 0.739 177.549 176.870 -0.099 0.000 1.023 14 L CA -0.277 54.465 54.840 -0.163 0.000 0.812 14 L CB 1.419 43.314 42.059 -0.272 0.000 1.223 14 L HN 0.596 nan 8.230 nan 0.000 0.421 15 T N 2.823 117.321 114.554 -0.093 0.000 2.794 15 T HA 0.558 4.913 4.350 0.007 0.000 0.296 15 T C -0.338 174.386 174.700 0.040 0.000 0.949 15 T CA -0.137 61.954 62.100 -0.014 0.000 1.101 15 T CB 1.130 69.998 68.868 -0.001 0.000 0.905 15 T HN 0.345 nan 8.240 nan 0.000 0.516 16 V N 2.062 122.020 119.914 0.074 0.000 3.007 16 V HA 0.820 4.944 4.120 0.007 0.000 0.311 16 V C -0.781 175.366 176.094 0.088 0.000 1.120 16 V CA -0.954 61.418 62.300 0.120 0.000 0.980 16 V CB 2.141 34.030 31.823 0.110 0.000 1.033 16 V HN 1.053 nan 8.190 nan 0.000 0.429 17 A N 3.801 126.666 122.820 0.075 0.000 2.316 17 A HA 0.707 5.032 4.320 0.007 0.000 0.284 17 A C -0.252 177.365 177.584 0.055 0.000 1.115 17 A CA -0.375 51.694 52.037 0.055 0.000 0.812 17 A CB 0.992 20.013 19.000 0.035 0.000 1.064 17 A HN 1.025 nan 8.150 nan 0.000 0.489 18 V N 1.818 121.766 119.914 0.056 0.000 2.617 18 V HA 0.373 4.498 4.120 0.007 0.000 0.304 18 V C 1.629 177.746 176.094 0.038 0.000 1.040 18 V CA 1.901 64.234 62.300 0.054 0.000 1.149 18 V CB 0.087 31.945 31.823 0.057 0.000 0.914 18 V HN 1.933 nan 8.190 nan 0.000 0.487 19 G N 3.425 112.247 108.800 0.036 0.000 2.217 19 G HA2 -0.245 3.719 3.960 0.007 0.000 0.246 19 G HA3 -0.245 3.719 3.960 0.007 0.000 0.246 19 G C 0.234 175.147 174.900 0.022 0.000 0.990 19 G CA 0.291 45.408 45.100 0.028 0.000 0.627 19 G HN 0.789 nan 8.290 nan 0.000 0.522 20 E N 0.381 120.595 120.200 0.023 0.000 2.313 20 E HA 0.534 4.888 4.350 0.007 0.000 0.276 20 E C 0.226 176.834 176.600 0.013 0.000 1.031 20 E CA -0.744 55.661 56.400 0.009 0.000 0.857 20 E CB 0.625 30.334 29.700 0.014 0.000 1.040 20 E HN 0.393 nan 8.360 nan 0.000 0.408 21 L N 5.134 126.348 121.223 -0.015 0.000 2.305 21 L HA 0.348 4.692 4.340 0.007 0.000 0.281 21 L C -1.182 175.671 176.870 -0.029 0.000 1.085 21 L CA -0.619 54.208 54.840 -0.021 0.000 0.813 21 L CB 1.101 43.119 42.059 -0.068 0.000 1.157 21 L HN 0.357 nan 8.230 nan 0.000 0.436 22 V N 4.710 124.630 119.914 0.009 0.000 2.495 22 V HA 0.343 4.467 4.120 0.007 0.000 0.298 22 V C -0.334 175.779 176.094 0.031 0.000 1.031 22 V CA -0.647 61.672 62.300 0.032 0.000 0.871 22 V CB 1.725 33.576 31.823 0.046 0.000 0.988 22 V HN 0.767 nan 8.190 nan 0.000 0.432 23 E N 4.595 124.801 120.200 0.010 0.000 2.092 23 E HA 0.527 4.881 4.350 0.007 0.000 0.271 23 E C -1.175 175.442 176.600 0.029 0.000 0.919 23 E CA -0.499 55.945 56.400 0.073 0.000 0.760 23 E CB 1.043 30.744 29.700 0.003 0.000 1.106 23 E HN 0.635 nan 8.360 nan 0.000 0.408 24 I N 4.213 124.822 120.570 0.064 0.000 2.336 24 I HA 0.186 4.360 4.170 0.007 0.000 0.292 24 I C -0.137 175.894 176.117 -0.145 0.000 0.991 24 I CA -0.489 60.766 61.300 -0.076 0.000 1.227 24 I CB 1.515 39.445 38.000 -0.116 0.000 1.366 24 I HN 0.438 nan 8.210 nan 0.000 0.466 25 Q N 7.212 126.838 119.800 -0.290 0.000 2.341 25 Q HA 0.642 4.986 4.340 0.007 0.000 0.268 25 Q C -1.320 174.466 176.000 -0.358 0.000 1.013 25 Q CA -0.503 55.083 55.803 -0.361 0.000 0.798 25 Q CB 2.578 31.038 28.738 -0.463 0.000 1.253 25 Q HN 0.550 nan 8.270 nan 0.000 0.457 26 L N 3.638 124.670 121.223 -0.318 0.000 2.365 26 L HA 0.590 4.934 4.340 0.007 0.000 0.273 26 L C -2.388 174.434 176.870 -0.081 0.000 1.000 26 L CA -2.564 52.016 54.840 -0.432 0.000 0.819 26 L CB 2.002 43.410 42.059 -1.085 0.000 1.284 26 L HN 0.342 nan 8.230 nan 0.000 0.418 27 P HA 0.104 nan 4.420 nan 0.000 0.268 27 P C -0.828 176.633 177.300 0.268 0.000 1.204 27 P CA -0.024 63.139 63.100 0.106 0.000 0.768 27 P CB 1.150 32.868 31.700 0.030 0.000 0.842 28 S N 2.279 118.173 115.700 0.324 0.000 2.543 28 S HA 0.443 4.917 4.470 0.007 0.000 0.273 28 S C -1.621 173.222 174.600 0.405 0.000 1.152 28 S CA -0.617 57.855 58.200 0.453 0.000 0.910 28 S CB 0.495 64.083 63.200 0.647 0.000 1.105 28 S HN 0.376 nan 8.310 nan 0.000 0.465 29 N N 4.231 123.148 118.700 0.361 0.000 2.617 29 N HA 0.431 5.175 4.740 0.007 0.000 0.263 29 N C -2.092 173.499 175.510 0.134 0.000 1.074 29 N CA -2.064 51.125 53.050 0.231 0.000 0.841 29 N CB 1.831 40.435 38.487 0.194 0.000 1.221 29 N HN 0.324 nan 8.380 nan 0.000 0.529 30 P HA -0.053 nan 4.420 nan 0.000 0.230 30 P C 1.006 178.314 177.300 0.014 0.000 1.158 30 P CA 0.956 64.004 63.100 -0.088 0.000 0.769 30 P CB -0.057 31.446 31.700 -0.328 0.000 0.807 31 T N -3.449 111.135 114.554 0.050 0.000 3.113 31 T HA -0.068 4.287 4.350 0.007 0.000 0.263 31 T C 1.509 176.272 174.700 0.105 0.000 1.143 31 T CA 1.549 63.691 62.100 0.069 0.000 1.090 31 T CB -1.397 67.512 68.868 0.069 0.000 0.922 31 T HN 0.242 nan 8.240 nan 0.000 0.521 32 T N -2.875 111.765 114.554 0.143 0.000 3.065 32 T HA 0.450 4.805 4.350 0.007 0.000 0.252 32 T C 2.049 176.914 174.700 0.274 0.000 1.099 32 T CA 0.645 62.879 62.100 0.224 0.000 1.063 32 T CB -0.424 68.608 68.868 0.274 0.000 0.948 32 T HN 0.821 nan 8.240 nan 0.000 0.506 33 G N 0.853 109.766 108.800 0.187 0.000 2.205 33 G HA2 -0.234 3.731 3.960 0.007 0.000 0.261 33 G HA3 -0.234 3.731 3.960 0.007 0.000 0.261 33 G C -0.020 174.806 174.900 -0.123 0.000 0.980 33 G CA 0.046 45.254 45.100 0.179 0.000 0.632 33 G HN 0.585 nan 8.290 nan 0.000 0.533 34 F N 1.478 121.257 119.950 -0.286 0.000 2.382 34 F HA 0.628 5.160 4.527 0.007 0.000 0.331 34 F C 0.817 176.277 175.800 -0.566 0.000 1.121 34 F CA 0.537 58.145 58.000 -0.653 0.000 1.183 34 F CB 1.513 39.774 39.000 -1.231 0.000 1.207 34 F HN 0.440 nan 8.300 nan 0.000 0.555 35 A N 1.870 124.453 122.820 -0.395 0.000 2.588 35 A HA 0.621 4.945 4.320 0.007 0.000 0.290 35 A C -2.221 175.193 177.584 -0.284 0.000 1.136 35 A CA -0.856 51.041 52.037 -0.234 0.000 0.681 35 A CB 0.438 19.306 19.000 -0.220 0.000 1.282 35 A HN 0.725 nan 8.150 nan 0.000 0.421 36 W N 0.094 121.369 121.300 -0.042 0.000 2.316 36 W HA 0.639 5.303 4.660 0.007 0.000 0.311 36 W C -0.856 175.455 176.519 -0.347 0.000 1.217 36 W CA 0.721 58.064 57.345 -0.002 0.000 1.199 36 W CB 0.780 30.328 29.460 0.147 0.000 1.202 36 W HN 0.560 nan 8.180 nan 0.000 0.528 37 Y N 1.263 121.719 120.300 0.261 0.000 2.581 37 Y HA 0.425 4.979 4.550 0.006 0.000 0.345 37 Y C -0.292 175.635 175.900 0.045 0.000 1.036 37 Y CA -1.905 56.302 58.100 0.178 0.000 1.042 37 Y CB 0.978 39.514 38.460 0.127 0.000 1.289 37 Y HN 0.108 nan 8.280 nan 0.000 0.471 38 F N 1.933 122.080 119.950 0.330 0.000 2.572 38 F HA 0.003 4.536 4.527 0.010 0.000 0.370 38 F C 1.654 177.572 175.800 0.197 0.000 1.103 38 F CA 0.222 58.353 58.000 0.218 0.000 1.286 38 F CB 0.704 39.824 39.000 0.200 0.000 1.105 38 F HN 0.673 nan 8.300 nan 0.000 0.583 39 E N 1.381 121.753 120.200 0.288 0.000 2.277 39 E HA -0.274 4.080 4.350 0.007 0.000 0.216 39 E C 1.591 178.292 176.600 0.168 0.000 1.068 39 E CA 1.536 58.056 56.400 0.199 0.000 0.866 39 E CB -0.569 29.235 29.700 0.173 0.000 0.749 39 E HN 0.781 nan 8.360 nan 0.000 0.465 40 G N -0.120 108.799 108.800 0.198 0.000 3.820 40 G HA2 0.440 4.404 3.960 0.007 0.000 0.293 40 G HA3 0.440 4.404 3.960 0.007 0.000 0.293 40 G C 0.345 175.308 174.900 0.105 0.000 1.152 40 G CA -0.228 44.948 45.100 0.126 0.000 0.921 40 G HN 0.649 nan 8.290 nan 0.000 0.544 41 G N -0.406 108.463 108.800 0.115 0.000 2.963 41 G HA2 0.335 4.299 3.960 0.007 0.000 0.262 41 G HA3 0.335 4.299 3.960 0.007 0.000 0.262 41 G C -0.156 174.800 174.900 0.093 0.000 1.043 41 G CA 0.181 45.303 45.100 0.036 0.000 1.223 41 G HN 1.816 nan 8.290 nan 0.000 0.574 42 T N -0.893 113.788 114.554 0.212 0.000 2.722 42 T HA 0.153 4.508 4.350 0.007 0.000 0.266 42 T C 0.624 175.696 174.700 0.621 0.000 1.806 42 T CA 0.393 62.696 62.100 0.337 0.000 0.998 42 T CB -0.332 68.658 68.868 0.203 0.000 2.150 42 T HN 0.365 nan 8.240 nan 0.000 0.501 43 K N 0.532 121.267 120.400 0.558 0.000 2.459 43 K HA 0.192 4.517 4.320 0.007 0.000 0.193 43 K C 0.484 177.439 176.600 0.591 0.000 1.030 43 K CA 0.417 57.060 56.287 0.592 0.000 1.026 43 K CB 0.054 32.775 32.500 0.369 0.000 0.809 43 K HN 0.535 nan 8.250 nan 0.000 0.504 44 E N 1.105 121.509 120.200 0.340 0.000 2.313 44 E HA 0.065 4.420 4.350 0.007 0.000 0.272 44 E C -0.350 176.076 176.600 -0.290 0.000 1.038 44 E CA -0.212 56.242 56.400 0.089 0.000 0.863 44 E CB 1.085 30.808 29.700 0.038 0.000 1.060 44 E HN -0.104 nan 8.360 nan 0.000 0.402 45 S N 3.095 118.569 115.700 -0.376 0.000 2.558 45 S HA 0.000 4.474 4.470 0.007 0.000 0.293 45 S C -1.421 172.836 174.600 -0.573 0.000 1.292 45 S CA -1.179 56.606 58.200 -0.692 0.000 1.063 45 S CB 0.455 63.347 63.200 -0.513 0.000 0.831 45 S HN 0.348 nan 8.310 nan 0.000 0.499 46 P HA -0.014 nan 4.420 nan 0.000 0.220 46 P C -0.052 177.071 177.300 -0.296 0.000 1.148 46 P CA 0.999 63.900 63.100 -0.330 0.000 0.803 46 P CB -0.141 31.431 31.700 -0.212 0.000 0.782 47 N N -0.799 117.638 118.700 -0.438 0.000 2.697 47 N HA 0.060 4.804 4.740 0.007 0.000 0.271 47 N C 0.037 175.324 175.510 -0.372 0.000 1.149 47 N CA -0.102 52.759 53.050 -0.314 0.000 0.939 47 N CB 0.884 39.243 38.487 -0.213 0.000 1.534 47 N HN -0.384 nan 8.380 nan 0.000 0.556 48 E N 0.151 120.207 120.200 -0.240 0.000 2.358 48 E HA -0.024 4.330 4.350 0.007 0.000 0.195 48 E C 1.330 177.853 176.600 -0.128 0.000 1.010 48 E CA 0.959 57.245 56.400 -0.191 0.000 0.856 48 E CB 0.217 29.852 29.700 -0.110 0.000 0.795 48 E HN 0.674 nan 8.360 nan 0.000 0.504 49 S N -0.563 115.075 115.700 -0.103 0.000 2.522 49 S HA 0.002 4.476 4.470 0.007 0.000 0.227 49 S C 1.636 176.213 174.600 -0.038 0.000 0.986 49 S CA 0.444 58.614 58.200 -0.050 0.000 0.929 49 S CB 0.055 63.240 63.200 -0.026 0.000 0.769 49 S HN 0.058 nan 8.310 nan 0.000 0.529 50 M N 0.880 120.420 119.600 -0.100 0.000 2.556 50 M HA 0.409 4.893 4.480 0.007 0.000 0.259 50 M C 0.155 176.366 176.300 -0.147 0.000 1.175 50 M CA 0.768 56.029 55.300 -0.064 0.000 1.202 50 M CB -0.721 31.886 32.600 0.011 0.000 1.298 50 M HN 0.543 nan 8.290 nan 0.000 0.492 51 F N -0.999 118.845 119.950 -0.178 0.000 2.641 51 F HA 0.620 5.151 4.527 0.006 0.000 0.308 51 F C -0.353 175.409 175.800 -0.062 0.000 1.105 51 F CA -1.634 56.279 58.000 -0.146 0.000 0.964 51 F CB 0.514 39.414 39.000 -0.167 0.000 1.294 51 F HN -0.021 nan 8.300 nan 0.000 0.442 52 T N -0.105 114.558 114.554 0.182 0.000 2.927 52 T HA 0.864 5.218 4.350 0.007 0.000 0.281 52 T C -0.905 173.966 174.700 0.285 0.000 0.998 52 T CA -0.779 61.403 62.100 0.137 0.000 1.019 52 T CB 1.826 70.749 68.868 0.092 0.000 1.061 52 T HN 0.789 nan 8.240 nan 0.000 0.518 53 V N 0.976 121.037 119.914 0.245 0.000 2.808 53 V HA 0.582 4.706 4.120 0.007 0.000 0.308 53 V C -0.769 175.475 176.094 0.250 0.000 1.099 53 V CA -0.929 61.579 62.300 0.345 0.000 0.920 53 V CB 1.950 34.089 31.823 0.527 0.000 1.014 53 V HN 1.049 nan 8.190 nan 0.000 0.425 54 E N 2.746 123.083 120.200 0.229 0.000 2.312 54 E HA 0.561 4.915 4.350 0.007 0.000 0.267 54 E C -1.011 175.589 176.600 -0.001 0.000 0.894 54 E CA -0.786 55.679 56.400 0.108 0.000 0.773 54 E CB 2.604 32.351 29.700 0.078 0.000 1.241 54 E HN 0.711 nan 8.360 nan 0.000 0.432 55 N N 1.891 120.508 118.700 -0.138 0.000 2.277 55 N HA 0.375 5.120 4.740 0.007 0.000 0.286 55 N C -1.738 173.585 175.510 -0.312 0.000 1.140 55 N CA -0.511 52.308 53.050 -0.385 0.000 0.799 55 N CB 2.062 40.224 38.487 -0.541 0.000 1.596 55 N HN 0.392 nan 8.380 nan 0.000 0.473 56 K N 2.131 122.326 120.400 -0.343 0.000 2.542 56 K HA 0.200 4.524 4.320 0.007 0.000 0.259 56 K C -1.961 174.477 176.600 -0.270 0.000 0.932 56 K CA -0.638 55.453 56.287 -0.327 0.000 0.820 56 K CB 1.755 33.988 32.500 -0.444 0.000 1.345 56 K HN 0.516 nan 8.250 nan 0.000 0.432 57 Y N 3.381 123.453 120.300 -0.380 0.000 2.342 57 Y HA 0.514 5.068 4.550 0.006 0.000 0.334 57 Y C -1.602 174.038 175.900 -0.434 0.000 1.067 57 Y CA -0.542 57.418 58.100 -0.233 0.000 1.128 57 Y CB 0.752 39.141 38.460 -0.118 0.000 1.200 57 Y HN 0.436 nan 8.280 nan 0.000 0.464 58 F N 7.727 127.093 119.950 -0.974 0.000 2.449 58 F HA 0.467 4.998 4.527 0.006 0.000 0.342 58 F C -2.104 173.078 175.800 -1.030 0.000 1.127 58 F CA -2.263 55.274 58.000 -0.772 0.000 0.975 58 F CB 1.399 40.094 39.000 -0.508 0.000 1.146 58 F HN 0.426 nan 8.300 nan 0.000 0.444 59 P HA 0.157 nan 4.420 nan 0.000 0.274 59 P C -2.644 174.627 177.300 -0.048 0.000 1.256 59 P CA -1.445 61.553 63.100 -0.170 0.000 0.795 59 P CB -0.024 31.717 31.700 0.069 0.000 1.038 60 P HA 0.082 nan 4.420 nan 0.000 0.271 60 P C 0.158 177.474 177.300 0.027 0.000 1.216 60 P CA 0.139 63.259 63.100 0.034 0.000 0.776 60 P CB 0.444 32.180 31.700 0.060 0.000 0.881 61 D N 0.743 121.152 120.400 0.015 0.000 2.309 61 D HA -0.118 4.527 4.640 0.007 0.000 0.212 61 D C 1.762 178.073 176.300 0.018 0.000 0.968 61 D CA 1.375 55.383 54.000 0.013 0.000 0.882 61 D CB -0.241 40.560 40.800 0.002 0.000 0.918 61 D HN 0.432 nan 8.370 nan 0.000 0.503 62 S N -0.001 115.712 115.700 0.022 0.000 2.489 62 S HA -0.053 4.422 4.470 0.007 0.000 0.228 62 S C 1.041 175.657 174.600 0.028 0.000 0.995 62 S CA 0.170 58.384 58.200 0.023 0.000 0.934 62 S CB -0.033 63.181 63.200 0.024 0.000 0.771 62 S HN 0.149 nan 8.310 nan 0.000 0.522 63 K N 0.019 120.440 120.400 0.036 0.000 3.274 63 K HA -0.134 4.191 4.320 0.007 0.000 0.300 63 K C -0.669 175.957 176.600 0.042 0.000 1.230 63 K CA 0.730 57.041 56.287 0.041 0.000 0.884 63 K CB -2.153 30.366 32.500 0.032 0.000 1.242 63 K HN 0.482 nan 8.250 nan 0.000 0.467 64 L N 1.500 122.749 121.223 0.043 0.000 2.349 64 L HA 0.247 4.591 4.340 0.007 0.000 0.275 64 L C 0.852 177.751 176.870 0.049 0.000 1.115 64 L CA -0.653 54.211 54.840 0.040 0.000 0.820 64 L CB 0.504 42.584 42.059 0.035 0.000 1.135 64 L HN 0.068 nan 8.230 nan 0.000 0.445 65 L N 3.253 124.502 121.223 0.043 0.000 2.490 65 L HA 0.129 4.473 4.340 0.007 0.000 0.274 65 L C 1.338 178.238 176.870 0.050 0.000 1.201 65 L CA 0.733 55.601 54.840 0.047 0.000 0.869 65 L CB 0.298 42.379 42.059 0.037 0.000 1.123 65 L HN 0.987 nan 8.230 nan 0.000 0.484 66 G N 2.086 110.922 108.800 0.059 0.000 2.179 66 G HA2 -0.268 3.696 3.960 0.007 0.000 0.260 66 G HA3 -0.268 3.696 3.960 0.007 0.000 0.260 66 G C 0.335 175.278 174.900 0.072 0.000 0.977 66 G CA 0.047 45.184 45.100 0.062 0.000 0.641 66 G HN 0.960 nan 8.290 nan 0.000 0.533 67 A N 0.490 123.356 122.820 0.078 0.000 2.331 67 A HA 0.749 5.074 4.320 0.007 0.000 0.283 67 A C 1.070 178.726 177.584 0.120 0.000 1.142 67 A CA 0.741 52.827 52.037 0.082 0.000 0.812 67 A CB 0.649 19.689 19.000 0.067 0.000 1.074 67 A HN 1.737 nan 8.150 nan 0.000 0.497 68 G N 0.722 109.593 108.800 0.119 0.000 2.491 68 G HA2 0.473 4.438 3.960 0.007 0.000 0.242 68 G HA3 0.473 4.438 3.960 0.007 0.000 0.242 68 G C 0.461 175.478 174.900 0.195 0.000 1.266 68 G CA 0.300 45.503 45.100 0.171 0.000 0.844 68 G HN 1.125 nan 8.290 nan 0.000 0.571 69 G N -0.836 108.156 108.800 0.319 0.000 3.039 69 G HA2 0.667 4.631 3.960 0.007 0.000 0.159 69 G HA3 0.667 4.631 3.960 0.007 0.000 0.159 69 G C -0.747 174.269 174.900 0.194 0.000 1.284 69 G CA -0.317 44.893 45.100 0.183 0.000 0.996 69 G HN 0.774 nan 8.290 nan 0.000 0.592 70 T N 0.718 115.317 114.554 0.075 0.000 2.971 70 T HA 0.436 4.790 4.350 0.007 0.000 0.304 70 T C -1.092 173.783 174.700 0.292 0.000 1.038 70 T CA -0.462 61.752 62.100 0.190 0.000 1.007 70 T CB 2.223 71.182 68.868 0.152 0.000 1.055 70 T HN 0.420 nan 8.240 nan 0.000 0.451 71 E N 1.887 122.308 120.200 0.367 0.000 2.249 71 E HA 0.258 4.612 4.350 0.007 0.000 0.280 71 E C -0.417 176.372 176.600 0.316 0.000 1.016 71 E CA -0.604 55.992 56.400 0.326 0.000 0.830 71 E CB 0.954 30.837 29.700 0.306 0.000 1.081 71 E HN 0.583 nan 8.360 nan 0.000 0.395 72 H N 2.722 121.785 119.070 -0.013 0.000 2.481 72 H HA 0.259 4.819 4.556 0.006 0.000 0.333 72 H C -0.893 174.307 175.328 -0.213 0.000 1.066 72 H CA -0.659 55.383 56.048 -0.010 0.000 1.209 72 H CB 0.836 30.642 29.762 0.074 0.000 1.445 72 H HN 0.342 nan 8.280 nan 0.000 0.488 73 F N 2.023 122.016 119.950 0.073 0.000 2.426 73 F HA 0.213 4.743 4.527 0.005 0.000 0.348 73 F C 0.510 176.442 175.800 0.221 0.000 1.124 73 F CA -0.558 57.492 58.000 0.083 0.000 1.008 73 F CB 1.006 40.022 39.000 0.027 0.000 1.139 73 F HN 0.497 nan 8.300 nan 0.000 0.452 74 H N 3.118 122.330 119.070 0.237 0.000 2.597 74 H HA 0.481 5.041 4.556 0.005 0.000 0.303 74 H C -0.829 174.615 175.328 0.193 0.000 1.057 74 H CA -0.851 55.302 56.048 0.174 0.000 1.261 74 H CB 1.281 31.123 29.762 0.133 0.000 1.397 74 H HN 0.282 nan 8.280 nan 0.000 0.461 75 V N 4.147 124.221 119.914 0.266 0.000 2.417 75 V HA 0.210 4.334 4.120 0.007 0.000 0.291 75 V C 0.179 176.350 176.094 0.128 0.000 1.024 75 V CA -0.548 61.875 62.300 0.205 0.000 0.861 75 V CB 1.786 33.655 31.823 0.077 0.000 0.985 75 V HN 0.780 nan 8.190 nan 0.000 0.436 76 T N 4.054 118.700 114.554 0.154 0.000 2.833 76 T HA 0.410 4.764 4.350 0.007 0.000 0.297 76 T C -0.209 174.555 174.700 0.107 0.000 1.015 76 T CA -0.368 61.792 62.100 0.101 0.000 0.963 76 T CB 1.412 70.334 68.868 0.091 0.000 0.955 76 T HN 0.322 nan 8.240 nan 0.000 0.449 77 V N 4.684 124.628 119.914 0.050 0.000 2.637 77 V HA 0.174 4.299 4.120 0.007 0.000 0.296 77 V C 1.109 177.213 176.094 0.016 0.000 1.046 77 V CA 0.088 62.386 62.300 -0.004 0.000 1.066 77 V CB 0.877 32.686 31.823 -0.024 0.000 0.968 77 V HN 0.773 nan 8.190 nan 0.000 0.483 78 K N 2.799 123.196 120.400 -0.005 0.000 2.412 78 K HA 0.463 4.788 4.320 0.007 0.000 0.202 78 K C 0.172 176.800 176.600 0.046 0.000 1.102 78 K CA 0.383 56.684 56.287 0.023 0.000 1.027 78 K CB 1.490 33.997 32.500 0.013 0.000 0.931 78 K HN 0.695 nan 8.250 nan 0.000 0.557 79 A N 0.827 123.695 122.820 0.082 0.000 2.486 79 A HA 0.712 5.037 4.320 0.007 0.000 0.300 79 A C -0.887 176.851 177.584 0.257 0.000 1.048 79 A CA -0.649 51.477 52.037 0.149 0.000 0.696 79 A CB 1.326 20.425 19.000 0.164 0.000 1.278 79 A HN 0.097 nan 8.150 nan 0.000 0.405 80 A N 0.636 123.558 122.820 0.170 0.000 2.520 80 A HA 0.641 4.965 4.320 0.007 0.000 0.235 80 A C 1.005 178.668 177.584 0.131 0.000 1.065 80 A CA 1.122 53.247 52.037 0.147 0.000 0.764 80 A CB -0.214 18.833 19.000 0.078 0.000 1.002 80 A HN 2.862 nan 8.150 nan 0.000 0.502 81 G N -0.278 108.557 108.800 0.059 0.000 2.346 81 G HA2 0.404 4.368 3.960 0.007 0.000 0.294 81 G HA3 0.404 4.368 3.960 0.007 0.000 0.294 81 G C -0.686 174.100 174.900 -0.191 0.000 1.294 81 G CA -0.218 44.813 45.100 -0.115 0.000 0.962 81 G HN 1.126 nan 8.290 nan 0.000 0.508 82 T N 1.716 116.109 114.554 -0.270 0.000 2.791 82 T HA 0.616 4.970 4.350 0.007 0.000 0.288 82 T C -0.695 173.894 174.700 -0.184 0.000 0.999 82 T CA -0.416 61.600 62.100 -0.140 0.000 0.952 82 T CB 0.575 69.404 68.868 -0.064 0.000 0.938 82 T HN 0.502 nan 8.240 nan 0.000 0.444 83 H N 1.756 120.912 119.070 0.144 0.000 2.504 83 H HA 0.530 5.091 4.556 0.009 0.000 0.322 83 H C -0.036 175.367 175.328 0.125 0.000 1.055 83 H CA -0.658 55.495 56.048 0.174 0.000 1.231 83 H CB 1.354 31.228 29.762 0.187 0.000 1.417 83 H HN 0.709 nan 8.280 nan 0.000 0.472 84 A N 3.992 126.969 122.820 0.263 0.000 2.354 84 A HA 0.322 4.646 4.320 0.007 0.000 0.281 84 A C 0.208 177.812 177.584 0.033 0.000 1.174 84 A CA -0.531 51.533 52.037 0.046 0.000 0.828 84 A CB 0.156 19.225 19.000 0.116 0.000 1.099 84 A HN 0.472 nan 8.150 nan 0.000 0.516 85 V N 4.427 124.239 119.914 -0.169 0.000 2.318 85 V HA 0.187 4.312 4.120 0.007 0.000 0.271 85 V C -0.150 175.892 176.094 -0.087 0.000 1.030 85 V CA -0.352 61.910 62.300 -0.063 0.000 0.844 85 V CB 0.368 32.063 31.823 -0.214 0.000 1.015 85 V HN 0.932 nan 8.190 nan 0.000 0.460 86 N N 5.613 124.362 118.700 0.083 0.000 2.479 86 N HA 0.694 5.439 4.740 0.007 0.000 0.261 86 N C -1.116 174.403 175.510 0.014 0.000 0.979 86 N CA -0.530 52.530 53.050 0.017 0.000 0.930 86 N CB 1.789 40.325 38.487 0.082 0.000 1.172 86 N HN 0.497 nan 8.380 nan 0.000 0.499 87 L N 1.249 122.462 121.223 -0.016 0.000 2.333 87 L HA 0.675 5.020 4.340 0.007 0.000 0.269 87 L C -0.232 176.836 176.870 0.330 0.000 1.010 87 L CA -0.699 54.144 54.840 0.004 0.000 0.818 87 L CB 2.266 44.201 42.059 -0.206 0.000 1.306 87 L HN 0.403 nan 8.230 nan 0.000 0.430 88 T N -0.269 114.507 114.554 0.371 0.000 2.916 88 T HA 0.280 4.634 4.350 0.007 0.000 0.298 88 T C -1.403 173.364 174.700 0.112 0.000 1.031 88 T CA -0.450 61.814 62.100 0.273 0.000 0.993 88 T CB 1.302 70.263 68.868 0.156 0.000 1.045 88 T HN 0.250 nan 8.240 nan 0.000 0.454 89 Y N 5.836 125.847 120.300 -0.481 0.000 2.452 89 Y HA 0.614 5.168 4.550 0.007 0.000 0.348 89 Y C -0.044 175.790 175.900 -0.111 0.000 0.985 89 Y CA -0.931 56.715 58.100 -0.757 0.000 1.214 89 Y CB 0.126 37.810 38.460 -1.294 0.000 1.136 89 Y HN 0.648 nan 8.280 nan 0.000 0.523 90 M N 4.054 123.520 119.600 -0.224 0.000 2.622 90 M HA 0.628 5.112 4.480 0.007 0.000 0.276 90 M C -1.562 174.263 176.300 -0.791 0.000 1.265 90 M CA -1.127 53.971 55.300 -0.337 0.000 0.850 90 M CB 2.306 34.763 32.600 -0.240 0.000 1.720 90 M HN 0.335 nan 8.290 nan 0.000 0.465 91 R N 1.559 121.254 120.500 -1.341 0.000 2.234 91 R HA 0.336 4.680 4.340 0.007 0.000 0.324 91 R C -1.772 173.695 176.300 -1.389 0.000 1.054 91 R CA -1.534 53.600 56.100 -1.611 0.000 0.912 91 R CB 0.880 30.059 30.300 -1.868 0.000 1.030 91 R HN 0.462 nan 8.270 nan 0.000 0.455 92 P HA -0.148 nan 4.420 nan 0.000 0.222 92 P C 0.374 177.362 177.300 -0.520 0.000 1.147 92 P CA 1.100 63.700 63.100 -0.834 0.000 0.790 92 P CB 0.038 31.305 31.700 -0.722 0.000 0.780 93 W N -0.907 120.255 121.300 -0.231 0.000 3.047 93 W HA 0.266 4.930 4.660 0.007 0.000 0.250 93 W C 0.995 177.423 176.519 -0.151 0.000 1.314 93 W CA 0.639 57.885 57.345 -0.165 0.000 1.540 93 W CB -1.665 27.714 29.460 -0.135 0.000 1.127 93 W HN -0.256 nan 8.180 nan 0.000 0.679 94 T N -0.289 113.981 114.554 -0.472 0.000 3.038 94 T HA 0.422 4.776 4.350 0.007 0.000 0.244 94 T C 1.277 175.842 174.700 -0.225 0.000 1.016 94 T CA 0.981 62.922 62.100 -0.265 0.000 1.098 94 T CB -0.404 68.261 68.868 -0.338 0.000 0.954 94 T HN 0.433 nan 8.240 nan 0.000 0.469 95 G N 2.677 111.286 108.800 -0.317 0.000 2.741 95 G HA2 -0.111 3.854 3.960 0.007 0.000 0.222 95 G HA3 -0.111 3.854 3.960 0.007 0.000 0.222 95 G C -2.840 171.970 174.900 -0.149 0.000 1.364 95 G CA -0.632 44.341 45.100 -0.212 0.000 0.866 95 G HN 0.362 nan 8.290 nan 0.000 0.555 96 P HA 0.594 nan 4.420 nan 0.000 0.278 96 P C -0.119 177.181 177.300 -0.001 0.000 1.258 96 P CA 0.437 63.522 63.100 -0.025 0.000 0.811 96 P CB 1.746 33.449 31.700 0.006 0.000 1.063 97 S N -1.361 114.354 115.700 0.026 0.000 2.752 97 S HA 0.175 4.649 4.470 0.007 0.000 0.284 97 S C 1.097 175.744 174.600 0.078 0.000 1.189 97 S CA -0.544 57.690 58.200 0.057 0.000 0.835 97 S CB 0.589 63.826 63.200 0.061 0.000 1.192 97 S HN 0.644 nan 8.310 nan 0.000 0.506 98 H N 0.623 119.708 119.070 0.026 0.000 2.353 98 H HA -0.100 4.460 4.556 0.007 0.000 0.298 98 H C 0.173 175.522 175.328 0.034 0.000 1.103 98 H CA 2.272 58.337 56.048 0.028 0.000 1.293 98 H CB -0.243 29.533 29.762 0.024 0.000 1.372 98 H HN 0.621 nan 8.280 nan 0.000 0.501 99 D N 0.838 121.270 120.400 0.053 0.000 2.328 99 D HA 0.048 4.692 4.640 0.007 0.000 0.221 99 D C 0.087 176.388 176.300 0.001 0.000 1.072 99 D CA 0.079 54.083 54.000 0.007 0.000 0.850 99 D CB 0.198 41.054 40.800 0.094 0.000 0.922 99 D HN 0.131 nan 8.370 nan 0.000 0.516 100 S N 0.883 116.589 115.700 0.009 0.000 2.549 100 S HA 0.018 4.492 4.470 0.007 0.000 0.279 100 S C 0.437 175.049 174.600 0.020 0.000 1.321 100 S CA -0.328 57.894 58.200 0.037 0.000 1.054 100 S CB 1.679 64.904 63.200 0.043 0.000 0.899 100 S HN 0.199 nan 8.310 nan 0.000 0.497 101 E N 2.113 122.331 120.200 0.031 0.000 2.344 101 E HA 0.157 4.511 4.350 0.007 0.000 0.270 101 E C -0.274 176.412 176.600 0.143 0.000 1.021 101 E CA -0.159 56.273 56.400 0.054 0.000 0.887 101 E CB 0.485 30.185 29.700 0.000 0.000 0.997 101 E HN 0.426 nan 8.360 nan 0.000 0.429 102 R N 3.122 123.752 120.500 0.216 0.000 2.803 102 R HA 0.508 4.852 4.340 0.007 0.000 0.276 102 R C -1.253 175.271 176.300 0.374 0.000 0.978 102 R CA -0.815 55.461 56.100 0.294 0.000 0.939 102 R CB 1.505 31.885 30.300 0.134 0.000 1.179 102 R HN 0.444 nan 8.270 nan 0.000 0.472 103 F N 0.181 120.223 119.950 0.153 0.000 2.569 103 F HA 0.481 5.012 4.527 0.006 0.000 0.312 103 F C -1.217 174.495 175.800 -0.147 0.000 1.109 103 F CA -0.221 57.737 58.000 -0.070 0.000 0.919 103 F CB 2.498 41.302 39.000 -0.327 0.000 1.211 103 F HN 0.306 nan 8.300 nan 0.000 0.446 104 T N 5.539 119.490 114.554 -1.004 0.000 2.881 104 T HA 0.592 4.946 4.350 0.007 0.000 0.290 104 T C -1.657 172.353 174.700 -1.151 0.000 1.000 104 T CA -0.592 60.990 62.100 -0.863 0.000 0.978 104 T CB 1.703 70.223 68.868 -0.580 0.000 0.997 104 T HN 0.548 nan 8.240 nan 0.000 0.443 105 V N 3.905 123.312 119.914 -0.845 0.000 2.735 105 V HA 0.653 4.778 4.120 0.007 0.000 0.310 105 V C -1.766 173.989 176.094 -0.564 0.000 1.061 105 V CA -0.804 61.145 62.300 -0.585 0.000 0.913 105 V CB 1.662 33.325 31.823 -0.266 0.000 1.005 105 V HN 0.868 nan 8.190 nan 0.000 0.428 106 Y N 5.836 126.055 120.300 -0.136 0.000 2.328 106 Y HA 0.616 5.169 4.550 0.006 0.000 0.337 106 Y C 0.110 175.969 175.900 -0.067 0.000 1.008 106 Y CA -0.645 57.406 58.100 -0.083 0.000 1.129 106 Y CB 1.387 39.804 38.460 -0.072 0.000 1.185 106 Y HN 0.389 nan 8.280 nan 0.000 0.476 107 L N 4.619 125.905 121.223 0.105 0.000 2.294 107 L HA 0.465 4.809 4.340 0.007 0.000 0.283 107 L C -0.264 176.699 176.870 0.154 0.000 1.015 107 L CA -0.728 54.160 54.840 0.080 0.000 0.831 107 L CB 1.342 43.409 42.059 0.014 0.000 1.217 107 L HN 0.509 nan 8.230 nan 0.000 0.420 108 K N 3.450 123.906 120.400 0.093 0.000 2.281 108 K HA 0.712 5.037 4.320 0.007 0.000 0.272 108 K C -0.786 175.865 176.600 0.086 0.000 1.048 108 K CA -0.307 56.025 56.287 0.075 0.000 0.898 108 K CB 1.330 33.845 32.500 0.024 0.000 1.128 108 K HN 0.685 nan 8.250 nan 0.000 0.460 109 A N 4.281 127.175 122.820 0.123 0.000 2.337 109 A HA 0.436 4.761 4.320 0.007 0.000 0.329 109 A C -0.711 176.921 177.584 0.080 0.000 1.146 109 A CA -0.889 51.214 52.037 0.110 0.000 0.800 109 A CB 0.830 19.921 19.000 0.151 0.000 1.220 109 A HN 0.880 nan 8.150 nan 0.000 0.472 110 N N 0.000 118.736 118.700 0.060 0.000 1.763 110 N HA 0.000 4.744 4.740 0.007 0.000 0.220 110 N CA 0.000 53.075 53.050 0.042 0.000 0.885 110 N CB 0.000 38.505 38.487 0.031 0.000 1.341 110 N HN 0.000 nan 8.380 nan 0.000 0.667