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 2qn5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERPWKccDN IKRLPTKPDP PQWRcNDELE PSQcXXXcKS cRXXXXXXXX DATA SEQUENCE XXIcEDIYWG ADPGPFcTPR PWGDccDKAF cNKMNPPTcR cXXXVKEcAD DATA SEQUENCE AcKDcQRVES SEXXXXXcKD RFTGHPGPVc K 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 E N 2.501 122.740 120.200 0.065 0.000 2.046 2 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 2 E C -1.053 175.509 176.600 -0.064 0.000 0.989 2 E CA -0.231 56.171 56.400 0.003 0.000 0.798 2 E CB 1.301 30.986 29.700 -0.026 0.000 1.086 2 E HN 0.438 nan 8.360 nan 0.000 0.399 3 R N 5.119 125.459 120.500 -0.266 0.000 2.483 3 R HA -0.009 4.331 4.340 -0.000 0.000 0.329 3 R C -1.454 174.460 176.300 -0.643 0.000 0.961 3 R CA -0.701 54.912 56.100 -0.812 0.000 1.041 3 R CB 0.393 30.070 30.300 -1.039 0.000 0.930 3 R HN 0.218 nan 8.270 nan 0.000 0.413 4 P HA -0.042 nan 4.420 nan 0.000 0.279 4 P C -1.358 175.920 177.300 -0.036 0.000 1.451 4 P CA 0.269 63.209 63.100 -0.267 0.000 0.783 4 P CB -0.321 31.324 31.700 -0.091 0.000 1.490 5 W N -2.885 118.360 121.300 -0.092 0.000 3.499 5 W HA 0.442 5.102 4.660 -0.000 0.000 0.288 5 W C 0.069 176.515 176.519 -0.122 0.000 1.258 5 W CA -1.064 56.228 57.345 -0.088 0.000 1.203 5 W CB -0.107 29.305 29.460 -0.080 0.000 1.325 5 W HN -0.508 nan 8.180 nan 0.000 0.564 6 K N 1.535 122.061 120.400 0.209 0.000 2.044 6 K HA 0.180 4.500 4.320 -0.000 0.000 0.204 6 K C 0.792 177.480 176.600 0.148 0.000 1.049 6 K CA 2.054 58.402 56.287 0.103 0.000 0.945 6 K CB -0.307 32.226 32.500 0.055 0.000 0.724 6 K HN 0.604 nan 8.250 nan 0.000 0.440 7 c N -3.452 115.242 118.600 0.158 0.000 3.154 7 c HA 0.840 5.410 4.570 -0.000 0.000 0.312 7 c C -0.716 173.322 174.090 -0.086 0.000 1.349 7 c CA -1.567 54.798 56.329 0.060 0.000 1.518 7 c CB 1.394 43.920 42.510 0.028 0.000 1.934 7 c HN 0.391 nan 8.230 nan 0.000 0.462 8 c N 1.505 119.986 118.600 -0.197 0.000 3.199 8 c HA 0.534 5.104 4.570 -0.000 0.000 0.392 8 c C 0.182 174.144 174.090 -0.212 0.000 1.050 8 c CA -0.162 55.946 56.329 -0.368 0.000 1.222 8 c CB 1.129 43.126 42.510 -0.854 0.000 1.595 8 c HN 1.047 nan 8.230 nan 0.000 0.560 9 D N 1.379 121.735 120.400 -0.074 0.000 2.584 9 D HA 0.065 4.705 4.640 -0.000 0.000 0.254 9 D C 0.064 176.251 176.300 -0.188 0.000 1.085 9 D CA 0.749 54.845 54.000 0.161 0.000 0.971 9 D CB -0.019 40.938 40.800 0.262 0.000 1.103 9 D HN 0.578 nan 8.370 nan 0.000 0.453 10 N N 1.796 120.445 118.700 -0.085 0.000 2.498 10 N HA 0.133 4.873 4.740 -0.000 0.000 0.277 10 N C -0.445 174.938 175.510 -0.212 0.000 1.208 10 N CA 0.285 53.284 53.050 -0.085 0.000 1.029 10 N CB 0.294 38.856 38.487 0.124 0.000 1.403 10 N HN 0.246 nan 8.380 nan 0.000 0.500 11 I N 1.831 122.218 120.570 -0.305 0.000 2.312 11 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 11 I C 0.476 176.607 176.117 0.023 0.000 1.008 11 I CA -0.805 60.391 61.300 -0.173 0.000 1.226 11 I CB 1.069 38.930 38.000 -0.232 0.000 1.371 11 I HN 0.002 nan 8.210 nan 0.000 0.468 12 K N 6.980 127.436 120.400 0.095 0.000 2.110 12 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 12 K C -0.602 176.156 176.600 0.262 0.000 0.975 12 K CA -0.593 55.786 56.287 0.154 0.000 0.895 12 K CB 1.185 33.745 32.500 0.101 0.000 1.060 12 K HN 0.543 nan 8.250 nan 0.000 0.448 13 R N 4.505 125.126 120.500 0.202 0.000 2.387 13 R HA 0.337 4.677 4.340 -0.000 0.000 0.314 13 R C -0.821 175.454 176.300 -0.042 0.000 0.958 13 R CA -0.729 55.428 56.100 0.096 0.000 0.846 13 R CB 0.525 30.828 30.300 0.005 0.000 1.147 13 R HN 0.494 nan 8.270 nan 0.000 0.447 14 L N 6.356 127.510 121.223 -0.114 0.000 2.499 14 L HA 0.132 4.472 4.340 -0.000 0.000 0.281 14 L C -1.118 175.659 176.870 -0.155 0.000 1.234 14 L CA -1.018 53.747 54.840 -0.125 0.000 0.839 14 L CB 0.382 42.338 42.059 -0.171 0.000 1.104 14 L HN 0.682 nan 8.230 nan 0.000 0.500 15 P HA -0.033 nan 4.420 nan 0.000 0.231 15 P C 0.305 177.522 177.300 -0.138 0.000 1.168 15 P CA 0.264 63.298 63.100 -0.109 0.000 0.779 15 P CB -0.291 31.364 31.700 -0.074 0.000 0.844 16 T N -0.598 113.853 114.554 -0.171 0.000 2.856 16 T HA 0.031 4.381 4.350 -0.000 0.000 0.329 16 T C 0.534 175.105 174.700 -0.216 0.000 1.094 16 T CA -0.017 61.965 62.100 -0.197 0.000 1.112 16 T CB 0.432 69.149 68.868 -0.252 0.000 1.009 16 T HN 0.070 nan 8.240 nan 0.000 0.550 17 K N 2.006 122.294 120.400 -0.185 0.000 3.010 17 K HA 0.279 4.598 4.320 -0.000 0.000 0.211 17 K C -1.814 174.704 176.600 -0.136 0.000 1.146 17 K CA -1.217 54.978 56.287 -0.153 0.000 1.070 17 K CB 0.276 32.715 32.500 -0.100 0.000 0.908 17 K HN 0.629 nan 8.250 nan 0.000 0.463 18 P HA 0.264 nan 4.420 nan 0.000 0.306 18 P C -1.040 176.268 177.300 0.013 0.000 1.309 18 P CA -0.263 62.791 63.100 -0.077 0.000 0.759 18 P CB 0.761 32.328 31.700 -0.222 0.000 1.314 19 D N -0.213 120.295 120.400 0.180 0.000 2.686 19 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 19 D C -2.336 174.129 176.300 0.275 0.000 1.260 19 D CA -1.664 52.435 54.000 0.164 0.000 0.910 19 D CB 0.950 41.803 40.800 0.088 0.000 1.323 19 D HN 0.166 nan 8.370 nan 0.000 0.561 20 P HA 0.415 nan 4.420 nan 0.000 0.277 20 P C -2.676 174.741 177.300 0.195 0.000 1.271 20 P CA -1.267 61.986 63.100 0.254 0.000 0.795 20 P CB 0.087 31.942 31.700 0.259 0.000 1.101 21 P HA 0.112 nan 4.420 nan 0.000 0.270 21 P C -0.609 176.320 177.300 -0.619 0.000 1.227 21 P CA 0.318 63.083 63.100 -0.558 0.000 0.788 21 P CB 0.250 31.267 31.700 -1.139 0.000 0.926 22 Q N 0.784 120.122 119.800 -0.770 0.000 2.333 22 Q HA 0.391 4.731 4.340 -0.000 0.000 0.268 22 Q C -1.205 174.620 176.000 -0.292 0.000 1.007 22 Q CA -0.437 55.089 55.803 -0.463 0.000 0.810 22 Q CB 1.239 29.635 28.738 -0.570 0.000 1.264 22 Q HN 0.428 nan 8.270 nan 0.000 0.452 23 W N 1.222 122.582 121.300 0.100 0.000 2.820 23 W HA 0.661 5.321 4.660 -0.000 0.000 0.350 23 W C -0.173 176.528 176.519 0.303 0.000 1.116 23 W CA -1.011 56.448 57.345 0.190 0.000 1.146 23 W CB 1.050 30.667 29.460 0.263 0.000 1.433 23 W HN 0.433 nan 8.180 nan 0.000 0.561 24 R N 0.793 121.585 120.500 0.487 0.000 2.803 24 R HA 0.759 5.099 4.340 -0.000 0.000 0.276 24 R C -1.458 174.919 176.300 0.128 0.000 0.978 24 R CA -0.559 55.760 56.100 0.364 0.000 0.939 24 R CB 1.871 32.289 30.300 0.197 0.000 1.179 24 R HN 0.783 nan 8.270 nan 0.000 0.472 25 c N 3.630 122.125 118.600 -0.174 0.000 2.345 25 c HA 0.454 5.024 4.570 -0.000 0.000 0.323 25 c C 0.554 174.451 174.090 -0.321 0.000 1.276 25 c CA -0.577 55.363 56.329 -0.648 0.000 1.543 25 c CB 0.209 41.576 42.510 -1.905 0.000 2.211 25 c HN 1.072 nan 8.230 nan 0.000 0.493 26 N N 1.601 120.166 118.700 -0.225 0.000 2.220 26 N HA 0.081 4.821 4.740 -0.000 0.000 0.193 26 N C -0.701 174.741 175.510 -0.114 0.000 1.052 26 N CA 0.313 53.299 53.050 -0.107 0.000 0.898 26 N CB -0.154 38.311 38.487 -0.037 0.000 1.080 26 N HN 0.789 nan 8.380 nan 0.000 0.467 27 D N 0.382 120.723 120.400 -0.098 0.000 10.553 27 D HA -0.128 4.512 4.640 -0.000 0.000 0.332 27 D C 0.608 176.887 176.300 -0.033 0.000 2.964 27 D CA 0.431 54.389 54.000 -0.070 0.000 2.597 27 D CB 0.357 41.079 40.800 -0.129 0.000 1.115 27 D HN 0.256 nan 8.370 nan 0.000 0.882 28 E N 2.247 122.443 120.200 -0.007 0.000 2.013 28 E HA -0.064 4.286 4.350 -0.000 0.000 0.202 28 E C 1.364 177.964 176.600 -0.001 0.000 1.018 28 E CA 1.085 57.486 56.400 0.002 0.000 0.834 28 E CB -0.207 29.500 29.700 0.011 0.000 0.770 28 E HN 0.653 nan 8.360 nan 0.000 0.459 29 L N -0.457 120.765 121.223 -0.002 0.000 0.596 29 L HA -0.201 4.139 4.340 -0.000 0.000 0.356 29 L C 0.188 177.064 176.870 0.009 0.000 0.994 29 L CA 0.706 55.547 54.840 0.003 0.000 1.223 29 L CB -0.534 41.526 42.059 0.001 0.000 0.044 29 L HN 0.227 nan 8.230 nan 0.000 0.093 30 E N 1.360 121.568 120.200 0.012 0.000 2.293 30 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 30 E C -2.337 174.274 176.600 0.017 0.000 0.879 30 E CA -1.771 54.637 56.400 0.013 0.000 0.756 30 E CB 2.209 31.917 29.700 0.012 0.000 1.208 30 E HN 0.398 nan 8.360 nan 0.000 0.428 31 P HA -0.049 nan 4.420 nan 0.000 0.251 31 P C 0.849 178.162 177.300 0.021 0.000 1.624 31 P CA 0.266 63.379 63.100 0.021 0.000 0.907 31 P CB -0.439 31.272 31.700 0.019 0.000 1.867 32 S N 0.369 116.082 115.700 0.022 0.000 2.392 32 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 32 S C 1.720 176.334 174.600 0.023 0.000 1.041 32 S CA 1.419 59.633 58.200 0.022 0.000 1.100 32 S CB -0.652 62.562 63.200 0.025 0.000 1.029 32 S HN 0.400 nan 8.310 nan 0.000 0.424 33 Q N -0.170 119.648 119.800 0.029 0.000 2.063 33 Q HA 0.145 4.485 4.340 -0.000 0.000 0.234 33 Q C 0.776 176.799 176.000 0.038 0.000 0.748 33 Q CA 0.452 56.273 55.803 0.030 0.000 0.915 33 Q CB -0.041 28.714 28.738 0.029 0.000 1.188 33 Q HN 0.666 nan 8.270 nan 0.000 0.456 39 K N 0.075 120.517 120.400 0.069 0.000 2.612 39 K HA 0.267 4.587 4.320 -0.000 0.000 0.199 39 K C -0.876 175.756 176.600 0.054 0.000 1.520 39 K CA 0.872 57.191 56.287 0.055 0.000 1.039 39 K CB 1.026 33.557 32.500 0.053 0.000 1.286 39 K HN 0.838 nan 8.250 nan 0.000 0.622 40 S N -0.684 115.052 115.700 0.061 0.000 2.669 40 S HA 0.416 4.886 4.470 -0.000 0.000 0.304 40 S C -1.027 173.608 174.600 0.059 0.000 1.021 40 S CA -0.969 57.263 58.200 0.054 0.000 0.854 40 S CB 0.863 64.094 63.200 0.053 0.000 1.048 40 S HN 0.087 nan 8.310 nan 0.000 0.452 41 c N 1.882 120.511 118.600 0.048 0.000 2.994 41 c HA 0.785 5.355 4.570 -0.000 0.000 0.305 41 c C 0.398 174.509 174.090 0.036 0.000 1.251 41 c CA -0.872 55.484 56.329 0.045 0.000 1.478 41 c CB 1.973 44.509 42.510 0.043 0.000 1.922 41 c HN 1.099 nan 8.230 nan 0.000 0.472 54 c N 4.234 122.860 118.600 0.043 0.000 2.258 54 c HA 0.596 5.166 4.570 -0.000 0.000 0.321 54 c C 0.519 174.689 174.090 0.134 0.000 1.168 54 c CA -0.204 56.185 56.329 0.100 0.000 1.531 54 c CB -0.590 42.013 42.510 0.155 0.000 2.095 54 c HN 0.798 nan 8.230 nan 0.000 0.449 55 E N 3.262 123.528 120.200 0.110 0.000 1.972 55 E HA 0.264 4.614 4.350 -0.000 0.000 0.292 55 E C -0.654 176.030 176.600 0.141 0.000 1.193 55 E CA 0.077 56.547 56.400 0.116 0.000 1.228 55 E CB 0.120 29.867 29.700 0.079 0.000 1.167 55 E HN 0.634 nan 8.360 nan 0.000 0.479 56 D N 2.604 123.130 120.400 0.210 0.000 2.896 56 D HA 0.324 4.964 4.640 -0.000 0.000 0.241 56 D C -0.751 175.716 176.300 0.278 0.000 1.188 56 D CA -0.658 53.464 54.000 0.204 0.000 0.879 56 D CB 1.699 42.614 40.800 0.192 0.000 1.553 56 D HN 0.353 nan 8.370 nan 0.000 0.515 57 I N 3.474 124.172 120.570 0.214 0.000 2.336 57 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 57 I C -0.418 175.848 176.117 0.250 0.000 0.991 57 I CA -0.908 60.543 61.300 0.252 0.000 1.227 57 I CB 1.077 39.171 38.000 0.156 0.000 1.366 57 I HN 0.291 nan 8.210 nan 0.000 0.466 58 Y N 7.218 127.609 120.300 0.152 0.000 2.308 58 Y HA 0.315 4.865 4.550 -0.000 0.000 0.329 58 Y C -1.065 175.043 175.900 0.347 0.000 1.111 58 Y CA -0.703 57.443 58.100 0.076 0.000 1.179 58 Y CB 1.124 39.450 38.460 -0.223 0.000 1.201 58 Y HN 0.554 nan 8.280 nan 0.000 0.483 59 W N 7.517 128.458 121.300 -0.597 0.000 2.391 59 W HA 0.665 5.326 4.660 0.000 0.000 0.312 59 W C -1.174 174.914 176.519 -0.719 0.000 1.003 59 W CA -1.093 55.998 57.345 -0.423 0.000 1.375 59 W CB 1.009 30.331 29.460 -0.232 0.000 1.253 59 W HN 0.884 nan 8.180 nan 0.000 0.416 60 G N 2.072 110.821 108.800 -0.085 0.000 2.506 60 G HA2 0.460 4.419 3.960 -0.000 0.000 0.292 60 G HA3 0.460 4.419 3.960 -0.000 0.000 0.292 60 G C -0.032 175.110 174.900 0.403 0.000 1.425 60 G CA -0.060 45.011 45.100 -0.047 0.000 0.788 60 G HN 0.610 nan 8.290 nan 0.000 0.490 61 A N -0.498 122.496 122.820 0.289 0.000 1.851 61 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 61 A C 1.112 178.893 177.584 0.328 0.000 1.195 61 A CA 2.299 54.522 52.037 0.310 0.000 0.622 61 A CB -0.417 18.690 19.000 0.179 0.000 0.831 61 A HN 0.608 nan 8.150 nan 0.000 0.444 62 D N -0.644 119.883 120.400 0.211 0.000 2.317 62 D HA 0.294 4.934 4.640 -0.000 0.000 0.234 62 D C -2.071 174.159 176.300 -0.116 0.000 1.112 62 D CA -2.193 51.817 54.000 0.017 0.000 0.840 62 D CB 1.375 42.173 40.800 -0.003 0.000 1.078 62 D HN 0.110 nan 8.370 nan 0.000 0.486 63 P HA 0.186 nan 4.420 nan 0.000 0.253 63 P C 0.373 177.474 177.300 -0.332 0.000 1.281 63 P CA 0.070 62.732 63.100 -0.730 0.000 0.792 63 P CB 0.077 30.827 31.700 -1.584 0.000 1.193 64 G N 1.264 109.886 108.800 -0.297 0.000 2.662 64 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 64 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 64 G C -3.202 171.536 174.900 -0.270 0.000 1.271 64 G CA -0.787 44.196 45.100 -0.195 0.000 0.816 64 G HN 0.066 nan 8.290 nan 0.000 0.608 65 P HA 0.675 nan 4.420 nan 0.000 0.279 65 P C -0.195 176.961 177.300 -0.240 0.000 1.276 65 P CA -0.545 62.453 63.100 -0.171 0.000 0.801 65 P CB 0.676 32.355 31.700 -0.034 0.000 1.127 66 F N -1.062 118.895 119.950 0.012 0.000 2.375 66 F HA 0.150 4.677 4.527 -0.000 0.000 0.313 66 F C 1.922 177.725 175.800 0.006 0.000 1.176 66 F CA -0.260 57.746 58.000 0.011 0.000 1.142 66 F CB 0.147 39.185 39.000 0.064 0.000 1.275 66 F HN 0.257 nan 8.300 nan 0.000 0.544 67 c N -0.581 118.152 118.600 0.222 0.000 2.512 67 c HA 0.105 4.675 4.570 -0.000 0.000 0.276 67 c C 0.654 174.800 174.090 0.092 0.000 1.368 67 c CA 0.410 56.804 56.329 0.109 0.000 1.755 67 c CB -0.940 41.611 42.510 0.069 0.000 2.008 67 c HN 0.767 nan 8.230 nan 0.000 0.511 68 T N -0.412 114.211 114.554 0.115 0.000 2.890 68 T HA 0.425 4.775 4.350 -0.000 0.000 0.295 68 T C -2.659 172.031 174.700 -0.017 0.000 0.993 68 T CA -1.147 60.963 62.100 0.016 0.000 0.979 68 T CB 1.400 70.247 68.868 -0.034 0.000 0.967 68 T HN 0.025 nan 8.240 nan 0.000 0.441 69 P HA 0.169 nan 4.420 nan 0.000 0.271 69 P C -0.643 176.522 177.300 -0.224 0.000 1.228 69 P CA -0.335 62.720 63.100 -0.075 0.000 0.797 69 P CB 0.757 32.418 31.700 -0.065 0.000 0.914 70 R N 0.891 121.260 120.500 -0.218 0.000 2.686 70 R HA 0.327 4.667 4.340 -0.000 0.000 0.286 70 R C -1.783 174.214 176.300 -0.504 0.000 0.969 70 R CA -1.832 54.009 56.100 -0.431 0.000 0.898 70 R CB 1.158 31.244 30.300 -0.357 0.000 1.183 70 R HN 0.186 nan 8.270 nan 0.000 0.456 71 P HA -0.270 nan 4.420 nan 0.000 0.222 71 P C 0.422 177.510 177.300 -0.352 0.000 1.157 71 P CA 1.506 64.289 63.100 -0.528 0.000 0.905 71 P CB 0.031 31.366 31.700 -0.608 0.000 0.792 72 W N -1.204 120.130 121.300 0.056 0.000 2.596 72 W HA 0.001 4.661 4.660 0.000 0.000 0.255 72 W C 1.895 178.440 176.519 0.044 0.000 1.232 72 W CA 1.220 58.594 57.345 0.049 0.000 1.230 72 W CB -2.037 27.455 29.460 0.053 0.000 1.141 72 W HN 0.236 nan 8.180 nan 0.000 0.628 73 G N 0.569 109.410 108.800 0.068 0.000 3.548 73 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.224 73 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.224 73 G C 0.658 175.632 174.900 0.124 0.000 1.351 73 G CA 1.815 46.952 45.100 0.062 0.000 0.905 73 G HN 0.379 nan 8.290 nan 0.000 0.561 74 D N -1.838 118.683 120.400 0.202 0.000 2.293 74 D HA 0.134 4.774 4.640 -0.000 0.000 0.087 74 D C 1.073 177.529 176.300 0.259 0.000 1.480 74 D CA 1.279 55.415 54.000 0.228 0.000 1.256 74 D CB -0.356 40.540 40.800 0.159 0.000 2.592 74 D HN 1.198 nan 8.370 nan 0.000 0.209 75 c N 0.496 119.212 118.600 0.193 0.000 2.349 75 c HA 0.898 5.468 4.570 -0.000 0.000 0.361 75 c C -0.069 174.112 174.090 0.150 0.000 1.189 75 c CA -0.977 55.448 56.329 0.161 0.000 2.155 75 c CB 0.994 43.573 42.510 0.116 0.000 2.336 75 c HN 0.601 nan 8.230 nan 0.000 0.540 76 c N 3.033 121.694 118.600 0.102 0.000 2.924 76 c HA 0.398 4.968 4.570 -0.000 0.000 0.400 76 c C 0.664 174.774 174.090 0.033 0.000 1.032 76 c CA -0.219 56.153 56.329 0.070 0.000 1.236 76 c CB 0.380 42.914 42.510 0.040 0.000 1.660 76 c HN 1.029 nan 8.230 nan 0.000 0.510 77 D N 1.730 122.151 120.400 0.036 0.000 2.149 77 D HA 0.015 4.655 4.640 -0.000 0.000 0.201 77 D C 0.418 176.719 176.300 0.003 0.000 0.972 77 D CA 1.258 55.271 54.000 0.022 0.000 0.835 77 D CB 0.366 41.182 40.800 0.027 0.000 0.966 77 D HN 0.502 nan 8.370 nan 0.000 0.476 78 K N 0.942 121.344 120.400 0.004 0.000 2.478 78 K HA 0.508 4.828 4.320 -0.000 0.000 0.236 78 K C -1.121 175.471 176.600 -0.014 0.000 1.021 78 K CA -0.317 55.964 56.287 -0.010 0.000 1.010 78 K CB 1.828 34.331 32.500 0.005 0.000 1.331 78 K HN -0.129 nan 8.250 nan 0.000 0.470 79 A N 4.064 126.850 122.820 -0.058 0.000 2.277 79 A HA 0.396 4.716 4.320 -0.000 0.000 0.318 79 A C -0.259 177.294 177.584 -0.051 0.000 1.339 79 A CA -0.640 51.336 52.037 -0.102 0.000 0.875 79 A CB 0.135 18.983 19.000 -0.254 0.000 1.158 79 A HN 0.572 nan 8.150 nan 0.000 0.514 80 F N 1.682 121.563 119.950 -0.115 0.000 2.646 80 F HA 0.303 4.830 4.527 -0.001 0.000 0.313 80 F C 0.815 176.545 175.800 -0.118 0.000 1.256 80 F CA 0.447 58.397 58.000 -0.084 0.000 1.354 80 F CB 0.353 39.325 39.000 -0.047 0.000 1.159 80 F HN 0.630 nan 8.300 nan 0.000 0.589 81 c N 0.560 119.459 118.600 0.499 0.000 3.272 81 c HA 0.410 4.979 4.570 -0.000 0.000 0.363 81 c C -1.496 172.735 174.090 0.236 0.000 1.514 81 c CA -1.135 55.320 56.329 0.210 0.000 1.185 81 c CB 1.780 44.303 42.510 0.022 0.000 1.716 81 c HN 0.797 nan 8.230 nan 0.000 0.440 82 N N 0.034 118.786 118.700 0.086 0.000 2.805 82 N HA 0.109 4.849 4.740 -0.000 0.000 0.216 82 N C 0.672 176.192 175.510 0.016 0.000 1.447 82 N CA -0.428 52.658 53.050 0.060 0.000 0.785 82 N CB 0.754 39.263 38.487 0.035 0.000 1.458 82 N HN 0.637 nan 8.380 nan 0.000 0.547 83 K N 0.454 120.863 120.400 0.015 0.000 2.081 83 K HA -0.256 4.064 4.320 -0.000 0.000 0.222 83 K C 0.791 177.391 176.600 0.001 0.000 1.055 83 K CA 1.594 57.885 56.287 0.006 0.000 0.954 83 K CB -0.457 32.047 32.500 0.006 0.000 0.732 83 K HN 0.378 nan 8.250 nan 0.000 0.458 84 M N 1.752 121.354 119.600 0.002 0.000 1.722 84 M HA -0.101 4.378 4.480 -0.000 0.000 0.130 84 M C 0.207 176.500 176.300 -0.012 0.000 1.163 84 M CA 0.538 55.837 55.300 -0.002 0.000 0.587 84 M CB -0.716 31.884 32.600 0.001 0.000 0.913 84 M HN 0.337 nan 8.290 nan 0.000 0.257 85 N N 1.162 119.855 118.700 -0.012 0.000 2.400 85 N HA 0.503 5.243 4.740 -0.000 0.000 0.288 85 N C -2.425 173.072 175.510 -0.020 0.000 1.024 85 N CA -1.205 51.834 53.050 -0.020 0.000 0.894 85 N CB 0.425 38.904 38.487 -0.012 0.000 1.173 85 N HN 0.317 nan 8.380 nan 0.000 0.487 86 P HA 0.317 nan 4.420 nan 0.000 0.305 86 P C -1.814 175.445 177.300 -0.070 0.000 1.600 86 P CA -0.459 62.612 63.100 -0.049 0.000 1.319 86 P CB 0.982 32.656 31.700 -0.043 0.000 1.608 87 P HA -0.159 nan 4.420 nan 0.000 0.216 87 P C 0.239 177.486 177.300 -0.089 0.000 1.153 87 P CA 1.458 64.521 63.100 -0.063 0.000 0.858 87 P CB -0.877 30.800 31.700 -0.037 0.000 0.789 88 T N -0.844 113.662 114.554 -0.080 0.000 3.398 88 T HA -0.191 4.159 4.350 -0.000 0.000 0.408 88 T C 0.594 175.230 174.700 -0.106 0.000 0.769 88 T CA 0.661 62.701 62.100 -0.099 0.000 2.018 88 T CB -2.897 65.871 68.868 -0.168 0.000 1.703 88 T HN 0.538 nan 8.240 nan 0.000 0.639 89 c N -1.432 117.134 118.600 -0.056 0.000 0.168 89 c HA -0.012 4.558 4.570 -0.000 0.000 0.017 89 c C 0.548 174.634 174.090 -0.007 0.000 0.171 89 c CA -0.113 56.182 56.329 -0.057 0.000 0.499 89 c CB -0.920 41.470 42.510 -0.200 0.000 3.212 89 c HN 1.730 nan 8.230 nan 0.000 1.118 90 R N -1.315 119.177 120.500 -0.013 0.000 2.587 90 R HA 0.447 4.787 4.340 -0.000 0.000 0.261 90 R C -0.789 175.619 176.300 0.179 0.000 0.795 90 R CA 0.102 56.365 56.100 0.272 0.000 0.822 90 R CB -0.975 29.456 30.300 0.218 0.000 1.471 90 R HN 1.724 nan 8.270 nan 0.000 0.329 96 K N -0.640 119.782 120.400 0.036 0.000 3.794 96 K HA 0.461 4.781 4.320 -0.000 0.000 0.302 96 K C -0.340 176.277 176.600 0.028 0.000 0.990 96 K CA -0.398 55.907 56.287 0.029 0.000 1.564 96 K CB 0.033 32.548 32.500 0.025 0.000 3.353 96 K HN 0.750 nan 8.250 nan 0.000 1.009 97 E N 1.732 121.946 120.200 0.023 0.000 2.373 97 E HA 0.057 4.407 4.350 -0.000 0.000 0.267 97 E C -0.215 176.398 176.600 0.023 0.000 1.032 97 E CA -0.088 56.323 56.400 0.019 0.000 0.889 97 E CB 0.700 30.409 29.700 0.014 0.000 0.984 97 E HN 0.393 nan 8.360 nan 0.000 0.425 98 c N 2.198 120.809 118.600 0.018 0.000 2.825 98 c HA 0.583 5.153 4.570 -0.000 0.000 0.279 98 c C 0.675 174.769 174.090 0.007 0.000 1.910 98 c CA -0.272 56.068 56.329 0.018 0.000 1.960 98 c CB -0.161 42.354 42.510 0.008 0.000 1.951 98 c HN 0.771 nan 8.230 nan 0.000 0.587 99 A N -0.146 122.669 122.820 -0.008 0.000 2.413 99 A HA 0.558 4.878 4.320 -0.000 0.000 0.307 99 A C 0.604 178.158 177.584 -0.049 0.000 1.087 99 A CA 0.119 52.144 52.037 -0.020 0.000 0.750 99 A CB 0.621 19.615 19.000 -0.011 0.000 1.296 99 A HN 0.921 nan 8.150 nan 0.000 0.423 100 D N 0.979 121.351 120.400 -0.046 0.000 2.407 100 D HA -0.264 4.376 4.640 -0.000 0.000 0.197 100 D C 1.153 177.397 176.300 -0.095 0.000 1.024 100 D CA 2.459 56.423 54.000 -0.061 0.000 0.924 100 D CB -0.039 40.729 40.800 -0.053 0.000 0.888 100 D HN 0.589 nan 8.370 nan 0.000 0.456 101 A N -0.674 122.069 122.820 -0.128 0.000 2.220 101 A HA 0.227 4.547 4.320 -0.000 0.000 0.211 101 A C 1.559 179.029 177.584 -0.190 0.000 1.176 101 A CA 0.219 52.141 52.037 -0.192 0.000 0.834 101 A CB -0.562 18.274 19.000 -0.272 0.000 0.868 101 A HN 0.535 nan 8.150 nan 0.000 0.488 102 c N -0.408 118.106 118.600 -0.142 0.000 2.912 102 c HA 0.358 4.928 4.570 -0.000 0.000 0.285 102 c C 1.352 175.388 174.090 -0.090 0.000 1.422 102 c CA 1.118 57.380 56.329 -0.112 0.000 2.039 102 c CB 0.296 42.768 42.510 -0.062 0.000 2.177 102 c HN 0.628 nan 8.230 nan 0.000 0.703 103 K N -0.633 119.731 120.400 -0.060 0.000 2.430 103 K HA 0.147 4.467 4.320 -0.000 0.000 0.158 103 K C -0.553 176.030 176.600 -0.029 0.000 1.655 103 K CA 0.228 56.486 56.287 -0.048 0.000 1.051 103 K CB -0.014 32.451 32.500 -0.058 0.000 1.547 103 K HN 0.814 nan 8.250 nan 0.000 0.505 104 D N 0.503 120.892 120.400 -0.018 0.000 2.783 104 D HA 0.049 4.689 4.640 -0.000 0.000 0.306 104 D C -0.456 175.845 176.300 0.000 0.000 1.633 104 D CA -0.294 53.701 54.000 -0.008 0.000 0.796 104 D CB 0.143 40.941 40.800 -0.003 0.000 1.230 104 D HN 0.088 nan 8.370 nan 0.000 0.441 105 c N 1.706 120.305 118.600 -0.001 0.000 2.608 105 c HA 0.137 4.707 4.570 -0.000 0.000 0.407 105 c C 0.307 174.402 174.090 0.008 0.000 1.322 105 c CA 0.984 57.317 56.329 0.006 0.000 1.778 105 c CB -0.311 42.201 42.510 0.003 0.000 2.654 105 c HN 0.449 nan 8.230 nan 0.000 0.622 106 Q N 3.718 123.527 119.800 0.013 0.000 2.599 106 Q HA 0.248 4.588 4.340 -0.000 0.000 0.248 106 Q C -0.480 175.530 176.000 0.016 0.000 0.964 106 Q CA -0.678 55.132 55.803 0.013 0.000 1.011 106 Q CB 0.999 29.744 28.738 0.011 0.000 1.592 106 Q HN 0.957 nan 8.270 nan 0.000 0.443 107 R N 1.556 122.065 120.500 0.014 0.000 2.915 107 R HA 0.691 5.031 4.340 -0.000 0.000 0.148 107 R C -0.029 176.281 176.300 0.017 0.000 0.743 107 R CA 0.010 56.119 56.100 0.016 0.000 1.502 107 R CB -0.342 29.966 30.300 0.014 0.000 0.627 107 R HN 0.304 nan 8.270 nan 0.000 0.563 108 V N -1.427 118.497 119.914 0.016 0.000 3.314 108 V HA 0.035 4.155 4.120 -0.000 0.000 0.285 108 V C 0.423 176.525 176.094 0.014 0.000 1.630 108 V CA -0.174 62.136 62.300 0.016 0.000 1.054 108 V CB 1.920 33.754 31.823 0.019 0.000 1.191 108 V HN 1.041 nan 8.190 nan 0.000 0.472 109 E N 0.677 120.885 120.200 0.013 0.000 2.197 109 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 109 E C 1.731 178.338 176.600 0.012 0.000 1.029 109 E CA 2.603 59.010 56.400 0.012 0.000 0.828 109 E CB -0.546 29.161 29.700 0.012 0.000 0.737 109 E HN 0.554 nan 8.360 nan 0.000 0.464 110 S N 0.771 116.479 115.700 0.014 0.000 2.361 110 S HA -0.088 4.382 4.470 -0.000 0.000 0.214 110 S C 1.215 175.822 174.600 0.013 0.000 1.034 110 S CA 1.437 59.645 58.200 0.013 0.000 1.025 110 S CB -0.226 62.983 63.200 0.015 0.000 0.996 110 S HN 0.638 nan 8.310 nan 0.000 0.422 111 S N -0.442 115.266 115.700 0.014 0.000 2.638 111 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 111 S C -0.310 174.297 174.600 0.012 0.000 1.096 111 S CA -0.200 58.008 58.200 0.013 0.000 0.953 111 S CB 1.443 64.651 63.200 0.014 0.000 1.107 111 S HN 0.677 nan 8.310 nan 0.000 0.503 119 K N 3.028 123.470 120.400 0.070 0.000 2.240 119 K HA 0.749 5.069 4.320 -0.000 0.000 0.271 119 K C -0.962 175.670 176.600 0.053 0.000 1.018 119 K CA -0.217 56.118 56.287 0.081 0.000 0.874 119 K CB 1.113 33.643 32.500 0.050 0.000 1.098 119 K HN 0.794 nan 8.250 nan 0.000 0.458 120 D N 0.701 121.146 120.400 0.075 0.000 2.619 120 D HA 0.394 5.034 4.640 -0.000 0.000 0.241 120 D C 0.730 177.070 176.300 0.067 0.000 1.087 120 D CA -0.690 53.327 54.000 0.029 0.000 0.851 120 D CB 1.792 42.556 40.800 -0.061 0.000 1.474 120 D HN 0.333 nan 8.370 nan 0.000 0.478 121 R N 1.182 121.711 120.500 0.047 0.000 2.189 121 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 121 R C 0.626 176.977 176.300 0.085 0.000 1.092 121 R CA 0.142 56.272 56.100 0.049 0.000 0.989 121 R CB -0.614 29.704 30.300 0.029 0.000 0.876 121 R HN 0.424 nan 8.270 nan 0.000 0.457 122 F N 2.455 122.366 119.950 -0.065 0.000 2.602 122 F HA -0.067 4.460 4.527 0.000 0.000 0.367 122 F C 1.239 177.062 175.800 0.039 0.000 1.126 122 F CA -0.076 57.875 58.000 -0.082 0.000 1.321 122 F CB 0.562 39.425 39.000 -0.228 0.000 1.094 122 F HN 0.056 nan 8.300 nan 0.000 0.594 123 T N 2.412 116.459 114.554 -0.844 0.000 2.906 123 T HA 0.805 5.155 4.350 -0.000 0.000 0.283 123 T C 0.274 174.366 174.700 -1.014 0.000 1.098 123 T CA -0.170 61.541 62.100 -0.648 0.000 0.960 123 T CB 0.560 69.225 68.868 -0.340 0.000 1.776 123 T HN 1.828 nan 8.240 nan 0.000 0.594 124 G N 1.165 109.644 108.800 -0.535 0.000 2.712 124 G HA2 0.126 4.086 3.960 -0.000 0.000 0.686 124 G HA3 0.126 4.086 3.960 -0.000 0.000 0.686 124 G C -0.665 174.076 174.900 -0.264 0.000 1.181 124 G CA -0.408 44.379 45.100 -0.521 0.000 0.762 124 G HN 1.544 nan 8.290 nan 0.000 0.641 125 H N 0.527 119.601 119.070 0.008 0.000 3.237 125 H HA 0.373 4.929 4.556 -0.000 0.000 0.270 125 H C -1.489 173.854 175.328 0.026 0.000 0.900 125 H CA -0.450 55.624 56.048 0.042 0.000 1.415 125 H CB -0.503 29.345 29.762 0.142 0.000 1.484 125 H HN 0.585 nan 8.280 nan 0.000 0.540 126 P HA 0.086 nan 4.420 nan 0.000 0.269 126 P C 0.795 178.185 177.300 0.151 0.000 1.209 126 P CA -0.026 62.947 63.100 -0.212 0.000 0.776 126 P CB 1.111 32.572 31.700 -0.398 0.000 0.876 127 G N 2.798 111.756 108.800 0.263 0.000 2.494 127 G HA2 0.391 4.351 3.960 -0.000 0.000 0.270 127 G HA3 0.391 4.351 3.960 -0.000 0.000 0.270 127 G C -2.044 172.982 174.900 0.210 0.000 1.423 127 G CA -0.931 44.449 45.100 0.466 0.000 1.055 127 G HN 0.442 nan 8.290 nan 0.000 0.536 128 P HA 0.243 nan 4.420 nan 0.000 0.288 128 P C 0.219 177.575 177.300 0.094 0.000 1.291 128 P CA -0.155 63.016 63.100 0.119 0.000 0.766 128 P CB 0.551 32.313 31.700 0.105 0.000 1.242 129 V N -2.983 116.977 119.914 0.075 0.000 3.302 129 V HA 0.312 4.432 4.120 -0.000 0.000 0.316 129 V C 1.202 177.335 176.094 0.066 0.000 1.111 129 V CA -0.272 62.062 62.300 0.058 0.000 1.029 129 V CB 0.212 32.060 31.823 0.041 0.000 1.170 129 V HN 0.661 nan 8.190 nan 0.000 0.452 130 c N -0.995 117.640 118.600 0.057 0.000 2.513 130 c HA 0.325 4.894 4.570 -0.000 0.000 0.292 130 c C 1.418 175.537 174.090 0.048 0.000 1.359 130 c CA 0.066 56.430 56.329 0.057 0.000 1.778 130 c CB -0.779 41.765 42.510 0.058 0.000 2.180 130 c HN 0.849 nan 8.230 nan 0.000 0.509 131 K N 0.000 120.424 120.400 0.041 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.308 56.287 0.035 0.000 0.838 131 K CB 0.000 32.517 32.500 0.029 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543