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 2za4_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWA ALTGWVEYPL DATA SEQUENCE VLEWRQFXXX XQLXXNGAES VLQVFREAKA EGADITIILS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 K N 1.988 122.377 120.400 -0.017 0.000 2.472 1 K HA 0.310 4.628 4.320 -0.004 0.000 0.280 1 K C -0.912 175.683 176.600 -0.008 0.000 1.028 1 K CA 0.841 57.113 56.287 -0.024 0.000 1.045 1 K CB 0.290 32.762 32.500 -0.047 0.000 0.902 1 K HN 0.703 nan 8.250 nan 0.000 0.478 2 K N 2.739 123.130 120.400 -0.015 0.000 2.507 2 K HA 0.605 4.923 4.320 -0.004 0.000 0.252 2 K C -1.710 174.872 176.600 -0.029 0.000 0.943 2 K CA -0.715 55.563 56.287 -0.016 0.000 0.808 2 K CB 1.485 33.976 32.500 -0.015 0.000 1.142 2 K HN 0.643 nan 8.250 nan 0.000 0.426 3 A N 3.433 126.228 122.820 -0.042 0.000 2.331 3 A HA 0.624 4.941 4.320 -0.004 0.000 0.320 3 A C -1.134 176.390 177.584 -0.099 0.000 1.138 3 A CA -0.655 51.340 52.037 -0.069 0.000 0.790 3 A CB 1.356 20.313 19.000 -0.072 0.000 1.206 3 A HN 0.410 nan 8.150 nan 0.000 0.470 4 V N 4.020 123.872 119.914 -0.104 0.000 2.495 4 V HA 0.437 4.555 4.120 -0.004 0.000 0.298 4 V C -0.685 175.305 176.094 -0.172 0.000 1.031 4 V CA -0.500 61.733 62.300 -0.111 0.000 0.871 4 V CB 1.558 33.343 31.823 -0.065 0.000 0.988 4 V HN 0.719 nan 8.190 nan 0.000 0.432 5 I N 4.275 124.698 120.570 -0.245 0.000 2.410 5 I HA 0.391 4.558 4.170 -0.004 0.000 0.286 5 I C -0.235 175.758 176.117 -0.206 0.000 1.009 5 I CA -0.575 60.502 61.300 -0.372 0.000 1.111 5 I CB 1.773 39.229 38.000 -0.908 0.000 1.262 5 I HN 0.567 nan 8.210 nan 0.000 0.443 6 N N 5.561 124.194 118.700 -0.110 0.000 2.521 6 N HA 0.135 4.873 4.740 -0.004 0.000 0.236 6 N C 1.403 176.928 175.510 0.025 0.000 1.067 6 N CA -0.007 53.037 53.050 -0.011 0.000 0.939 6 N CB 1.850 40.330 38.487 -0.011 0.000 1.201 6 N HN 0.835 nan 8.380 nan 0.000 0.511 7 G N 2.377 111.259 108.800 0.135 0.000 2.507 7 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.221 7 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.221 7 G C 1.343 176.293 174.900 0.083 0.000 1.119 7 G CA 0.696 45.908 45.100 0.186 0.000 0.751 7 G HN 0.613 nan 8.290 nan 0.000 0.574 8 E N 0.797 121.032 120.200 0.059 0.000 2.153 8 E HA -0.193 4.155 4.350 -0.004 0.000 0.194 8 E C 1.978 178.589 176.600 0.019 0.000 0.988 8 E CA 1.192 57.611 56.400 0.032 0.000 0.811 8 E CB -0.559 29.157 29.700 0.028 0.000 0.746 8 E HN 0.618 nan 8.360 nan 0.000 0.466 9 Q N 0.167 119.976 119.800 0.014 0.000 2.425 9 Q HA 0.143 4.481 4.340 -0.004 0.000 0.204 9 Q C 0.235 176.236 176.000 0.002 0.000 0.933 9 Q CA -0.026 55.779 55.803 0.003 0.000 0.939 9 Q CB 0.454 29.188 28.738 -0.007 0.000 1.044 9 Q HN 0.226 nan 8.270 nan 0.000 0.513 10 I N 1.729 122.304 120.570 0.010 0.000 2.363 10 I HA 0.042 4.209 4.170 -0.004 0.000 0.292 10 I C 0.981 177.109 176.117 0.017 0.000 1.075 10 I CA 0.386 61.694 61.300 0.013 0.000 1.333 10 I CB 0.790 38.810 38.000 0.033 0.000 1.415 10 I HN 0.119 nan 8.210 nan 0.000 0.502 11 R N 3.485 123.994 120.500 0.016 0.000 2.308 11 R HA 0.176 4.513 4.340 -0.004 0.000 0.202 11 R C 0.352 176.664 176.300 0.021 0.000 0.898 11 R CA 0.185 56.294 56.100 0.015 0.000 1.046 11 R CB 0.323 30.631 30.300 0.013 0.000 1.026 11 R HN 0.785 nan 8.270 nan 0.000 0.512 12 S N -1.808 113.910 115.700 0.029 0.000 2.636 12 S HA 0.242 4.709 4.470 -0.004 0.000 0.266 12 S C 0.594 175.228 174.600 0.057 0.000 1.147 12 S CA -0.843 57.381 58.200 0.039 0.000 0.815 12 S CB 0.600 63.824 63.200 0.039 0.000 1.119 12 S HN -0.008 nan 8.310 nan 0.000 0.470 13 I N 1.249 121.863 120.570 0.074 0.000 2.315 13 I HA -0.123 4.045 4.170 -0.004 0.000 0.248 13 I C 2.006 178.220 176.117 0.162 0.000 1.117 13 I CA 1.715 63.080 61.300 0.107 0.000 1.404 13 I CB -0.314 37.767 38.000 0.136 0.000 1.071 13 I HN 0.747 nan 8.210 nan 0.000 0.419 14 S N 0.475 116.260 115.700 0.141 0.000 2.368 14 S HA -0.229 4.238 4.470 -0.004 0.000 0.225 14 S C 1.649 176.327 174.600 0.129 0.000 1.030 14 S CA 1.639 59.928 58.200 0.149 0.000 0.999 14 S CB -0.403 62.847 63.200 0.084 0.000 0.844 14 S HN 0.579 nan 8.310 nan 0.000 0.459 15 D N 1.218 121.665 120.400 0.079 0.000 2.123 15 D HA -0.095 4.543 4.640 -0.004 0.000 0.196 15 D C 1.878 178.200 176.300 0.037 0.000 0.992 15 D CA 0.649 54.679 54.000 0.050 0.000 0.833 15 D CB -0.322 40.495 40.800 0.030 0.000 0.954 15 D HN 0.236 nan 8.370 nan 0.000 0.455 16 L N 0.504 121.743 121.223 0.026 0.000 2.017 16 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 16 L C 2.263 179.116 176.870 -0.028 0.000 1.073 16 L CA 1.833 56.647 54.840 -0.043 0.000 0.745 16 L CB -0.951 41.077 42.059 -0.052 0.000 0.894 16 L HN 0.178 nan 8.230 nan 0.000 0.432 17 H N -0.502 118.638 119.070 0.117 0.000 2.387 17 H HA -0.110 4.444 4.556 -0.004 0.000 0.299 17 H C 2.180 177.625 175.328 0.194 0.000 1.090 17 H CA 1.801 57.979 56.048 0.216 0.000 1.332 17 H CB 0.050 29.944 29.762 0.219 0.000 1.386 17 H HN 0.561 nan 8.280 nan 0.000 0.516 18 Q N -0.461 119.473 119.800 0.225 0.000 2.167 18 Q HA -0.074 4.263 4.340 -0.004 0.000 0.202 18 Q C 2.134 178.161 176.000 0.046 0.000 0.970 18 Q CA 1.562 57.443 55.803 0.129 0.000 0.855 18 Q CB 0.139 28.928 28.738 0.086 0.000 0.911 18 Q HN 0.322 nan 8.270 nan 0.000 0.438 19 T N 1.114 115.674 114.554 0.011 0.000 2.857 19 T HA -0.042 4.306 4.350 -0.004 0.000 0.266 19 T C 1.805 176.462 174.700 -0.071 0.000 1.048 19 T CA 0.704 62.775 62.100 -0.048 0.000 1.139 19 T CB -0.079 68.732 68.868 -0.094 0.000 0.874 19 T HN 0.166 nan 8.240 nan 0.000 0.455 20 L N 0.776 121.965 121.223 -0.058 0.000 2.093 20 L HA -0.062 4.275 4.340 -0.004 0.000 0.208 20 L C 2.689 179.470 176.870 -0.149 0.000 1.085 20 L CA 1.251 56.048 54.840 -0.072 0.000 0.755 20 L CB -0.443 41.622 42.059 0.010 0.000 0.904 20 L HN 0.211 nan 8.230 nan 0.000 0.435 21 K N 0.743 121.040 120.400 -0.173 0.000 2.063 21 K HA -0.270 4.048 4.320 -0.004 0.000 0.208 21 K C 2.238 178.743 176.600 -0.159 0.000 1.048 21 K CA 1.751 57.876 56.287 -0.270 0.000 0.928 21 K CB 0.017 32.458 32.500 -0.098 0.000 0.713 21 K HN 0.126 nan 8.250 nan 0.000 0.442 22 K N 0.295 120.641 120.400 -0.089 0.000 2.007 22 K HA -0.124 4.194 4.320 -0.004 0.000 0.206 22 K C 1.927 178.491 176.600 -0.059 0.000 1.047 22 K CA 1.344 57.593 56.287 -0.063 0.000 0.937 22 K CB 0.052 32.526 32.500 -0.044 0.000 0.718 22 K HN 0.070 nan 8.250 nan 0.000 0.438 23 E N 0.768 120.928 120.200 -0.066 0.000 2.118 23 E HA -0.166 4.181 4.350 -0.004 0.000 0.195 23 E C 1.845 178.420 176.600 -0.041 0.000 0.992 23 E CA 1.068 57.433 56.400 -0.059 0.000 0.804 23 E CB 0.023 29.675 29.700 -0.081 0.000 0.741 23 E HN 0.405 nan 8.360 nan 0.000 0.458 24 L N -0.309 120.888 121.223 -0.045 0.000 2.607 24 L HA 0.258 4.596 4.340 -0.004 0.000 0.228 24 L C 0.659 177.549 176.870 0.033 0.000 1.123 24 L CA 0.114 54.950 54.840 -0.006 0.000 0.890 24 L CB -0.009 42.049 42.059 -0.001 0.000 1.103 24 L HN -0.056 nan 8.230 nan 0.000 0.468 25 A N 0.982 123.798 122.820 -0.007 0.000 2.610 25 A HA -0.200 4.118 4.320 -0.004 0.000 0.299 25 A C 0.361 177.978 177.584 0.056 0.000 1.487 25 A CA 0.463 52.519 52.037 0.032 0.000 0.743 25 A CB -2.303 16.752 19.000 0.091 0.000 1.070 25 A HN 0.345 nan 8.150 nan 0.000 0.439 26 L N -0.669 120.425 121.223 -0.215 0.000 2.475 26 L HA 0.375 4.713 4.340 -0.004 0.000 0.253 26 L C -1.524 174.894 176.870 -0.754 0.000 1.198 26 L CA -2.127 52.342 54.840 -0.619 0.000 0.814 26 L CB -0.091 41.523 42.059 -0.741 0.000 1.134 26 L HN 0.193 nan 8.230 nan 0.000 0.478 27 P HA -0.039 nan 4.420 nan 0.000 0.267 27 P C 0.190 177.054 177.300 -0.726 0.000 1.200 27 P CA -0.107 62.321 63.100 -1.121 0.000 0.772 27 P CB 0.390 31.112 31.700 -1.630 0.000 0.855 28 E N 1.731 121.637 120.200 -0.490 0.000 2.160 28 E HA -0.267 4.081 4.350 -0.004 0.000 0.195 28 E C 0.803 177.308 176.600 -0.157 0.000 0.991 28 E CA 1.500 57.764 56.400 -0.227 0.000 0.810 28 E CB -0.898 28.751 29.700 -0.086 0.000 0.742 28 E HN 0.650 nan 8.360 nan 0.000 0.466 29 Y N -0.897 119.366 120.300 -0.060 0.000 2.471 29 Y HA 0.188 4.737 4.550 -0.002 0.000 0.286 29 Y C 0.271 176.152 175.900 -0.032 0.000 1.188 29 Y CA -1.380 56.692 58.100 -0.045 0.000 1.286 29 Y CB -1.148 37.279 38.460 -0.055 0.000 1.072 29 Y HN -0.046 nan 8.280 nan 0.000 0.517 30 Y N 2.957 123.069 120.300 -0.313 0.000 2.954 30 Y HA 0.063 4.611 4.550 -0.004 0.000 0.351 30 Y C 1.624 177.480 175.900 -0.073 0.000 1.282 30 Y CA 0.226 58.202 58.100 -0.207 0.000 1.614 30 Y CB 0.716 39.029 38.460 -0.245 0.000 1.183 30 Y HN 0.375 nan 8.280 nan 0.000 0.566 31 G N 3.828 112.330 108.800 -0.497 0.000 2.625 31 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.214 31 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.214 31 G C 0.318 174.805 174.900 -0.690 0.000 1.132 31 G CA 0.481 45.299 45.100 -0.471 0.000 0.782 31 G HN 0.934 nan 8.290 nan 0.000 0.538 32 E N -0.648 118.775 120.200 -1.294 0.000 2.297 32 E HA -0.239 4.109 4.350 -0.004 0.000 0.228 32 E C -0.152 175.738 176.600 -1.183 0.000 1.213 32 E CA 0.645 56.415 56.400 -1.051 0.000 0.712 32 E CB -1.667 27.793 29.700 -0.400 0.000 1.202 32 E HN 0.891 nan 8.360 nan 0.000 0.376 33 N N -2.037 116.020 118.700 -1.071 0.000 2.825 33 N HA 0.358 5.096 4.740 -0.004 0.000 0.253 33 N C 0.339 175.771 175.510 -0.131 0.000 1.426 33 N CA -0.963 51.774 53.050 -0.521 0.000 0.851 33 N CB 0.460 38.788 38.487 -0.264 0.000 1.470 33 N HN -0.073 nan 8.380 nan 0.000 0.517 34 L N -0.506 120.772 121.223 0.093 0.000 2.127 34 L HA -0.123 4.214 4.340 -0.004 0.000 0.211 34 L C 0.933 177.899 176.870 0.160 0.000 1.089 34 L CA 1.402 56.354 54.840 0.186 0.000 0.757 34 L CB -0.445 41.702 42.059 0.146 0.000 0.899 34 L HN 0.659 nan 8.230 nan 0.000 0.434 35 D N 0.165 120.617 120.400 0.086 0.000 2.149 35 D HA -0.101 4.536 4.640 -0.004 0.000 0.201 35 D C 2.225 178.619 176.300 0.156 0.000 0.972 35 D CA 1.393 55.465 54.000 0.119 0.000 0.835 35 D CB 0.194 41.026 40.800 0.053 0.000 0.966 35 D HN 0.326 nan 8.370 nan 0.000 0.476 36 A N 1.130 123.983 122.820 0.055 0.000 1.930 36 A HA -0.119 4.199 4.320 -0.004 0.000 0.217 36 A C 2.154 179.906 177.584 0.280 0.000 1.175 36 A CA 0.722 52.795 52.037 0.061 0.000 0.627 36 A CB -0.528 18.304 19.000 -0.279 0.000 0.815 36 A HN 0.193 nan 8.150 nan 0.000 0.443 37 L N -0.878 120.541 121.223 0.326 0.000 2.056 37 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 37 L C 2.256 179.246 176.870 0.199 0.000 1.078 37 L CA 2.015 57.064 54.840 0.349 0.000 0.749 37 L CB -0.731 41.531 42.059 0.338 0.000 0.901 37 L HN 0.689 nan 8.230 nan 0.000 0.433 38 W N 0.386 121.718 121.300 0.053 0.000 2.358 38 W HA -0.249 4.408 4.660 -0.004 0.000 0.303 38 W C 2.146 178.703 176.519 0.063 0.000 1.208 38 W CA 1.909 59.271 57.345 0.028 0.000 1.274 38 W CB -0.182 29.297 29.460 0.031 0.000 1.138 38 W HN 0.375 nan 8.180 nan 0.000 0.515 39 A N 0.961 123.872 122.820 0.152 0.000 1.933 39 A HA -0.101 4.217 4.320 -0.004 0.000 0.218 39 A C 2.139 179.738 177.584 0.025 0.000 1.175 39 A CA 2.553 54.634 52.037 0.073 0.000 0.628 39 A CB -1.244 17.848 19.000 0.154 0.000 0.814 39 A HN 0.323 nan 8.150 nan 0.000 0.444 40 A N -0.386 122.468 122.820 0.057 0.000 1.930 40 A HA 0.055 4.372 4.320 -0.004 0.000 0.217 40 A C 2.022 179.615 177.584 0.015 0.000 1.175 40 A CA 1.324 53.397 52.037 0.061 0.000 0.627 40 A CB -0.473 18.524 19.000 -0.004 0.000 0.815 40 A HN 0.468 nan 8.150 nan 0.000 0.443 41 L N -0.175 120.978 121.223 -0.116 0.000 2.478 41 L HA -0.027 4.311 4.340 -0.004 0.000 0.223 41 L C 1.987 178.752 176.870 -0.175 0.000 1.140 41 L CA 1.457 56.222 54.840 -0.124 0.000 0.842 41 L CB -0.285 41.629 42.059 -0.243 0.000 0.953 41 L HN 0.624 nan 8.230 nan 0.000 0.452 42 T N -5.399 108.968 114.554 -0.311 0.000 3.043 42 T HA 0.273 4.621 4.350 -0.004 0.000 0.272 42 T C 1.015 175.666 174.700 -0.082 0.000 0.990 42 T CA 0.385 62.320 62.100 -0.274 0.000 0.897 42 T CB 0.875 69.422 68.868 -0.534 0.000 1.111 42 T HN 0.201 nan 8.240 nan 0.000 0.529 43 G N -0.491 108.307 108.800 -0.003 0.000 4.956 43 G HA2 0.346 4.304 3.960 -0.004 0.000 0.263 43 G HA3 0.346 4.304 3.960 -0.004 0.000 0.263 43 G C 0.050 175.071 174.900 0.202 0.000 0.958 43 G CA -0.218 44.931 45.100 0.081 0.000 0.749 43 G HN 0.346 nan 8.290 nan 0.000 0.356 44 W N 0.031 121.276 121.300 -0.092 0.000 5.465 44 W HA 0.171 4.827 4.660 -0.007 0.000 0.160 44 W C -0.831 175.586 176.519 -0.170 0.000 1.373 44 W CA 0.281 57.563 57.345 -0.105 0.000 1.891 44 W CB 0.155 29.557 29.460 -0.097 0.000 0.552 44 W HN -0.105 nan 8.180 nan 0.000 1.112 45 V N 3.845 123.690 119.914 -0.116 0.000 2.673 45 V HA -0.029 4.089 4.120 -0.004 0.000 0.303 45 V C -0.041 175.681 176.094 -0.619 0.000 1.046 45 V CA 1.035 63.114 62.300 -0.369 0.000 1.126 45 V CB 0.779 32.379 31.823 -0.371 0.000 0.934 45 V HN 0.005 nan 8.190 nan 0.000 0.487 46 E N 3.635 123.502 120.200 -0.556 0.000 2.113 46 E HA 0.379 4.727 4.350 -0.004 0.000 0.273 46 E C -1.336 175.006 176.600 -0.430 0.000 0.924 46 E CA -0.420 55.718 56.400 -0.438 0.000 0.764 46 E CB 1.111 30.634 29.700 -0.295 0.000 1.104 46 E HN 0.584 nan 8.360 nan 0.000 0.406 47 Y N 2.649 122.918 120.300 -0.052 0.000 2.326 47 Y HA 0.227 4.774 4.550 -0.004 0.000 0.324 47 Y C -1.300 174.583 175.900 -0.028 0.000 1.291 47 Y CA -2.057 56.026 58.100 -0.028 0.000 1.348 47 Y CB -0.175 38.273 38.460 -0.020 0.000 1.294 47 Y HN 0.439 nan 8.280 nan 0.000 0.525 48 P HA 0.268 nan 4.420 nan 0.000 0.274 48 P C -1.488 175.923 177.300 0.185 0.000 1.237 48 P CA -0.311 62.917 63.100 0.213 0.000 0.793 48 P CB 1.330 33.093 31.700 0.106 0.000 0.977 49 L N 1.655 123.036 121.223 0.264 0.000 2.401 49 L HA 0.503 4.841 4.340 -0.004 0.000 0.266 49 L C -1.245 175.700 176.870 0.125 0.000 0.991 49 L CA -0.815 54.132 54.840 0.178 0.000 0.818 49 L CB 2.302 44.518 42.059 0.261 0.000 1.321 49 L HN 0.111 nan 8.230 nan 0.000 0.413 50 V N 5.420 125.371 119.914 0.062 0.000 2.409 50 V HA 0.481 4.598 4.120 -0.004 0.000 0.291 50 V C -0.717 175.374 176.094 -0.005 0.000 1.020 50 V CA -0.477 61.841 62.300 0.030 0.000 0.848 50 V CB 1.489 33.321 31.823 0.015 0.000 0.990 50 V HN 0.671 nan 8.190 nan 0.000 0.430 51 L N 5.027 126.229 121.223 -0.036 0.000 2.294 51 L HA 0.585 4.922 4.340 -0.004 0.000 0.283 51 L C -0.135 176.696 176.870 -0.064 0.000 1.015 51 L CA 0.074 54.843 54.840 -0.119 0.000 0.831 51 L CB 1.410 43.288 42.059 -0.302 0.000 1.217 51 L HN 0.795 nan 8.230 nan 0.000 0.420 52 E N 5.267 125.438 120.200 -0.048 0.000 2.109 52 E HA 0.155 4.503 4.350 -0.004 0.000 0.278 52 E C -1.744 174.893 176.600 0.062 0.000 0.954 52 E CA -0.657 55.752 56.400 0.015 0.000 0.779 52 E CB 0.717 30.420 29.700 0.006 0.000 1.093 52 E HN 0.647 nan 8.360 nan 0.000 0.401 53 W N 7.004 128.274 121.300 -0.049 0.000 2.299 53 W HA 0.356 5.017 4.660 0.001 0.000 0.319 53 W C -0.789 175.763 176.519 0.055 0.000 1.008 53 W CA -0.992 56.360 57.345 0.012 0.000 1.384 53 W CB 0.708 30.192 29.460 0.040 0.000 1.220 53 W HN 0.610 nan 8.180 nan 0.000 0.402 54 R N 4.408 125.135 120.500 0.379 0.000 2.457 54 R HA 0.173 4.511 4.340 -0.004 0.000 0.284 54 R C 0.436 176.921 176.300 0.309 0.000 1.024 54 R CA -0.486 55.771 56.100 0.261 0.000 1.025 54 R CB 0.864 31.244 30.300 0.133 0.000 1.063 54 R HN 0.289 nan 8.270 nan 0.000 0.493 55 Q N 0.683 120.606 119.800 0.206 0.000 2.453 55 Q HA -0.257 4.081 4.340 -0.004 0.000 0.294 55 Q C -0.297 175.809 176.000 0.176 0.000 1.295 55 Q CA 0.782 56.678 55.803 0.156 0.000 0.853 55 Q CB -1.988 26.816 28.738 0.111 0.000 1.193 55 Q HN 0.571 nan 8.270 nan 0.000 0.461 66 G N 0.428 109.257 108.800 0.048 0.000 2.446 66 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.217 66 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.217 66 G C 1.542 176.514 174.900 0.120 0.000 1.168 66 G CA 1.167 46.316 45.100 0.082 0.000 0.771 66 G HN 0.466 nan 8.290 nan 0.000 0.551 67 A N 0.670 123.540 122.820 0.082 0.000 1.877 67 A HA -0.023 4.295 4.320 -0.004 0.000 0.216 67 A C 2.204 179.914 177.584 0.210 0.000 1.186 67 A CA 2.237 54.358 52.037 0.140 0.000 0.620 67 A CB -0.444 18.433 19.000 -0.205 0.000 0.822 67 A HN 0.377 nan 8.150 nan 0.000 0.443 68 E N 0.764 121.072 120.200 0.179 0.000 2.110 68 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 68 E C 2.228 178.930 176.600 0.170 0.000 0.988 68 E CA 1.695 58.229 56.400 0.224 0.000 0.804 68 E CB -0.369 29.425 29.700 0.157 0.000 0.745 68 E HN 0.688 nan 8.360 nan 0.000 0.458 69 S N -0.972 114.822 115.700 0.158 0.000 2.382 69 S HA -0.133 4.335 4.470 -0.004 0.000 0.228 69 S C 2.123 176.852 174.600 0.214 0.000 1.027 69 S CA 1.262 59.553 58.200 0.152 0.000 0.991 69 S CB -0.622 62.656 63.200 0.129 0.000 0.823 69 S HN 0.122 nan 8.310 nan 0.000 0.469 70 V N 1.604 121.692 119.914 0.290 0.000 2.379 70 V HA -0.038 4.080 4.120 -0.004 0.000 0.245 70 V C 2.481 178.910 176.094 0.558 0.000 1.044 70 V CA 1.594 64.133 62.300 0.398 0.000 1.036 70 V CB -0.796 31.292 31.823 0.442 0.000 0.664 70 V HN 0.491 nan 8.190 nan 0.000 0.453 71 L N 0.128 121.660 121.223 0.515 0.000 2.083 71 L HA -0.216 4.122 4.340 -0.004 0.000 0.209 71 L C 2.423 179.490 176.870 0.328 0.000 1.083 71 L CA 1.926 57.020 54.840 0.424 0.000 0.752 71 L CB -0.734 41.298 42.059 -0.045 0.000 0.899 71 L HN 0.357 nan 8.230 nan 0.000 0.433 72 Q N -1.273 118.659 119.800 0.219 0.000 2.135 72 Q HA -0.187 4.150 4.340 -0.004 0.000 0.204 72 Q C 2.168 178.290 176.000 0.202 0.000 0.981 72 Q CA 1.822 57.721 55.803 0.161 0.000 0.856 72 Q CB -0.261 28.541 28.738 0.106 0.000 0.902 72 Q HN 0.485 nan 8.270 nan 0.000 0.425 73 V N 0.124 120.181 119.914 0.240 0.000 2.343 73 V HA -0.244 3.873 4.120 -0.004 0.000 0.247 73 V C 1.790 178.033 176.094 0.248 0.000 1.051 73 V CA 1.729 64.169 62.300 0.233 0.000 1.036 73 V CB -0.576 31.359 31.823 0.186 0.000 0.654 73 V HN 0.272 nan 8.190 nan 0.000 0.451 74 F N 0.503 120.604 119.950 0.251 0.000 2.134 74 F HA -0.121 4.404 4.527 -0.003 0.000 0.299 74 F C 2.607 178.503 175.800 0.159 0.000 1.097 74 F CA 1.585 59.709 58.000 0.206 0.000 1.264 74 F CB -0.450 38.667 39.000 0.195 0.000 1.001 74 F HN -0.006 nan 8.300 nan 0.000 0.479 75 R N -0.095 120.597 120.500 0.321 0.000 2.115 75 R HA -0.173 4.165 4.340 -0.004 0.000 0.230 75 R C 2.087 178.487 176.300 0.168 0.000 1.111 75 R CA 1.440 57.653 56.100 0.188 0.000 0.976 75 R CB -0.486 29.885 30.300 0.118 0.000 0.870 75 R HN 0.400 nan 8.270 nan 0.000 0.445 76 E N 0.948 121.274 120.200 0.210 0.000 2.072 76 E HA -0.138 4.210 4.350 -0.004 0.000 0.190 76 E C 1.948 178.742 176.600 0.324 0.000 0.982 76 E CA 0.977 57.508 56.400 0.218 0.000 0.803 76 E CB 0.004 29.807 29.700 0.173 0.000 0.755 76 E HN 0.330 nan 8.360 nan 0.000 0.453 77 A N 1.561 124.616 122.820 0.391 0.000 1.933 77 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 77 A C 2.112 179.726 177.584 0.050 0.000 1.175 77 A CA 1.722 53.867 52.037 0.179 0.000 0.628 77 A CB -0.477 18.500 19.000 -0.038 0.000 0.814 77 A HN 0.223 nan 8.150 nan 0.000 0.444 78 K N -0.246 120.199 120.400 0.074 0.000 2.057 78 K HA -0.062 4.255 4.320 -0.004 0.000 0.207 78 K C 2.075 178.688 176.600 0.021 0.000 1.049 78 K CA 1.216 57.514 56.287 0.018 0.000 0.931 78 K CB -0.333 32.205 32.500 0.062 0.000 0.714 78 K HN 0.345 nan 8.250 nan 0.000 0.440 79 A N 1.219 124.077 122.820 0.062 0.000 2.019 79 A HA -0.135 4.182 4.320 -0.004 0.000 0.219 79 A C 1.446 179.059 177.584 0.049 0.000 1.164 79 A CA 1.436 53.504 52.037 0.051 0.000 0.644 79 A CB -0.287 18.750 19.000 0.062 0.000 0.805 79 A HN 0.461 nan 8.150 nan 0.000 0.449 80 E N -1.613 118.631 120.200 0.073 0.000 2.489 80 E HA 0.252 4.600 4.350 -0.004 0.000 0.193 80 E C 1.079 177.687 176.600 0.012 0.000 1.057 80 E CA 0.340 56.782 56.400 0.070 0.000 0.866 80 E CB 0.034 29.825 29.700 0.151 0.000 0.916 80 E HN 0.729 nan 8.360 nan 0.000 0.500 81 G N 1.110 109.893 108.800 -0.027 0.000 2.255 81 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.196 81 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.196 81 G C 0.436 175.242 174.900 -0.157 0.000 0.998 81 G CA -0.230 44.830 45.100 -0.067 0.000 0.656 81 G HN 0.400 nan 8.290 nan 0.000 0.490 82 A N 0.721 123.387 122.820 -0.256 0.000 2.520 82 A HA 0.464 4.782 4.320 -0.004 0.000 0.245 82 A C 0.362 177.671 177.584 -0.457 0.000 1.072 82 A CA 0.726 52.407 52.037 -0.593 0.000 0.761 82 A CB 0.283 18.792 19.000 -0.819 0.000 1.004 82 A HN 0.327 nan 8.150 nan 0.000 0.499 83 D N 2.774 122.907 120.400 -0.445 0.000 2.498 83 D HA 0.302 4.940 4.640 -0.004 0.000 0.229 83 D C -0.476 175.788 176.300 -0.060 0.000 1.188 83 D CA 0.359 54.266 54.000 -0.156 0.000 1.028 83 D CB -0.524 40.255 40.800 -0.036 0.000 1.087 83 D HN 0.384 nan 8.370 nan 0.000 0.510 84 I N 1.750 122.293 120.570 -0.045 0.000 2.433 84 I HA 0.215 4.383 4.170 -0.004 0.000 0.292 84 I C 0.209 176.359 176.117 0.055 0.000 1.001 84 I CA -0.607 60.738 61.300 0.075 0.000 1.119 84 I CB 2.254 40.333 38.000 0.132 0.000 1.289 84 I HN -0.050 nan 8.210 nan 0.000 0.438 85 T N 6.915 121.505 114.554 0.059 0.000 2.770 85 T HA 0.583 4.930 4.350 -0.004 0.000 0.283 85 T C -0.207 174.505 174.700 0.020 0.000 0.988 85 T CA -0.299 61.820 62.100 0.031 0.000 0.957 85 T CB 0.822 69.705 68.868 0.025 0.000 0.930 85 T HN 0.250 nan 8.240 nan 0.000 0.443 86 I N 4.469 125.044 120.570 0.008 0.000 2.339 86 I HA 0.407 4.575 4.170 -0.004 0.000 0.290 86 I C -0.466 175.644 176.117 -0.011 0.000 0.994 86 I CA -0.854 60.440 61.300 -0.010 0.000 1.191 86 I CB 1.201 39.191 38.000 -0.016 0.000 1.343 86 I HN 0.343 nan 8.210 nan 0.000 0.458 87 I N 7.691 128.261 120.570 0.000 0.000 2.354 87 I HA 0.320 4.488 4.170 -0.004 0.000 0.286 87 I C -0.232 175.901 176.117 0.026 0.000 1.007 87 I CA -0.497 60.808 61.300 0.008 0.000 1.167 87 I CB 1.399 39.408 38.000 0.014 0.000 1.320 87 I HN 0.416 nan 8.210 nan 0.000 0.458 88 L N 6.739 127.959 121.223 -0.005 0.000 2.270 88 L HA 0.320 4.657 4.340 -0.004 0.000 0.286 88 L C 0.699 177.584 176.870 0.025 0.000 1.059 88 L CA -0.111 54.725 54.840 -0.006 0.000 0.839 88 L CB 0.564 42.563 42.059 -0.100 0.000 1.221 88 L HN 0.671 nan 8.230 nan 0.000 0.431 89 S N 0.000 115.740 115.700 0.067 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.234 58.200 0.057 0.000 1.107 89 S CB 0.000 63.231 63.200 0.052 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517