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 3iy7_1_A DATA FIRST_RESID 1 DATA SEQUENCE LMTQIPSLLS ASVGDRVTLN cKASHNINKN LEWYQQKLGE APKLLIYYAN DATA SEQUENCE NLQTGISSRF SGSGSGTDYT LTISSLQPED VATYYcYQYN SGHTFGAGTK DATA SEQUENCE LELKRA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.886 176.870 0.026 0.000 1.165 1 L CA 0.000 54.863 54.840 0.038 0.000 0.813 1 L CB 0.000 42.091 42.059 0.054 0.000 0.961 2 M N -0.484 119.141 119.600 0.042 0.000 2.520 2 M HA 0.628 5.108 4.480 -0.000 0.000 0.283 2 M C -1.513 174.828 176.300 0.069 0.000 1.237 2 M CA 0.021 55.348 55.300 0.046 0.000 0.885 2 M CB 2.646 35.268 32.600 0.037 0.000 1.727 2 M HN 0.418 nan 8.290 nan 0.000 0.468 3 T N 2.251 116.848 114.554 0.072 0.000 2.879 3 T HA 0.525 4.875 4.350 -0.000 0.000 0.290 3 T C -1.557 173.202 174.700 0.098 0.000 0.993 3 T CA -0.556 61.590 62.100 0.078 0.000 0.975 3 T CB 1.521 70.425 68.868 0.059 0.000 0.981 3 T HN 0.625 nan 8.240 nan 0.000 0.439 4 Q N 2.996 122.862 119.800 0.109 0.000 2.331 4 Q HA 0.731 5.071 4.340 -0.000 0.000 0.267 4 Q C -1.432 174.631 176.000 0.105 0.000 1.006 4 Q CA -0.888 54.996 55.803 0.136 0.000 0.818 4 Q CB 1.363 30.197 28.738 0.160 0.000 1.276 4 Q HN 0.673 nan 8.270 nan 0.000 0.450 5 I N 4.507 125.139 120.570 0.103 0.000 2.619 5 I HA 0.684 4.854 4.170 -0.000 0.000 0.292 5 I C -2.852 173.302 176.117 0.061 0.000 1.100 5 I CA -2.266 59.075 61.300 0.068 0.000 1.043 5 I CB 2.343 40.375 38.000 0.053 0.000 1.239 5 I HN 0.488 nan 8.210 nan 0.000 0.420 6 P HA 0.384 nan 4.420 nan 0.000 0.281 6 P C -0.368 176.952 177.300 0.033 0.000 1.281 6 P CA -0.373 62.745 63.100 0.029 0.000 0.811 6 P CB 1.517 33.224 31.700 0.011 0.000 1.154 7 S N -0.710 115.007 115.700 0.028 0.000 2.362 7 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 7 S C 0.901 175.515 174.600 0.023 0.000 1.032 7 S CA 0.795 59.012 58.200 0.028 0.000 0.973 7 S CB -0.446 62.770 63.200 0.027 0.000 0.849 7 S HN 0.395 nan 8.310 nan 0.000 0.465 8 L N 0.915 122.149 121.223 0.018 0.000 2.333 8 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 8 L C -1.493 175.382 176.870 0.009 0.000 1.010 8 L CA -0.728 54.122 54.840 0.017 0.000 0.818 8 L CB 1.841 43.910 42.059 0.016 0.000 1.306 8 L HN 0.137 nan 8.230 nan 0.000 0.430 9 L N 3.450 124.677 121.223 0.008 0.000 2.563 9 L HA 0.476 4.816 4.340 -0.000 0.000 0.259 9 L C -0.823 176.044 176.870 -0.006 0.000 1.034 9 L CA -0.172 54.663 54.840 -0.009 0.000 0.899 9 L CB 1.166 43.207 42.059 -0.029 0.000 1.159 9 L HN 0.700 nan 8.230 nan 0.000 0.456 10 S N 3.133 118.830 115.700 -0.005 0.000 2.505 10 S HA 0.909 5.379 4.470 -0.000 0.000 0.276 10 S C 0.064 174.656 174.600 -0.014 0.000 1.274 10 S CA 0.071 58.269 58.200 -0.004 0.000 1.053 10 S CB 1.270 64.470 63.200 -0.000 0.000 0.919 10 S HN 1.126 nan 8.310 nan 0.000 0.490 11 A N 2.927 125.739 122.820 -0.013 0.000 2.539 11 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 11 A C -0.151 177.423 177.584 -0.018 0.000 1.073 11 A CA -0.843 51.180 52.037 -0.024 0.000 0.700 11 A CB 1.580 20.555 19.000 -0.041 0.000 1.296 11 A HN 0.750 nan 8.150 nan 0.000 0.405 12 S N -0.172 115.514 115.700 -0.022 0.000 2.646 12 S HA 0.507 4.977 4.470 -0.000 0.000 0.276 12 S C 0.240 174.827 174.600 -0.022 0.000 1.222 12 S CA -0.506 57.683 58.200 -0.017 0.000 1.014 12 S CB 1.368 64.557 63.200 -0.018 0.000 0.991 12 S HN 0.690 nan 8.310 nan 0.000 0.533 13 V N 2.391 122.296 119.914 -0.015 0.000 2.673 13 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 13 V C 1.531 177.609 176.094 -0.026 0.000 1.046 13 V CA 1.584 63.873 62.300 -0.018 0.000 1.126 13 V CB 0.089 31.906 31.823 -0.009 0.000 0.934 13 V HN 1.271 nan 8.190 nan 0.000 0.487 14 G N 3.629 112.407 108.800 -0.036 0.000 2.284 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.230 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.230 14 G C 0.122 174.991 174.900 -0.052 0.000 1.021 14 G CA 0.172 45.247 45.100 -0.041 0.000 0.619 14 G HN 0.671 nan 8.290 nan 0.000 0.510 15 D N 0.408 120.777 120.400 -0.052 0.000 2.352 15 D HA 0.495 5.135 4.640 -0.000 0.000 0.238 15 D C 0.938 177.189 176.300 -0.082 0.000 1.286 15 D CA 0.103 54.068 54.000 -0.059 0.000 0.923 15 D CB 0.420 41.188 40.800 -0.053 0.000 1.146 15 D HN 0.554 nan 8.370 nan 0.000 0.471 16 R N 0.007 120.456 120.500 -0.086 0.000 2.668 16 R HA 0.694 5.034 4.340 -0.000 0.000 0.279 16 R C -1.451 174.779 176.300 -0.117 0.000 0.976 16 R CA -0.759 55.275 56.100 -0.111 0.000 0.978 16 R CB 1.374 31.615 30.300 -0.098 0.000 1.133 16 R HN 0.237 nan 8.270 nan 0.000 0.484 17 V N 1.538 121.361 119.914 -0.152 0.000 3.114 17 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 17 V C -1.493 174.492 176.094 -0.182 0.000 1.168 17 V CA -0.316 61.891 62.300 -0.155 0.000 1.015 17 V CB 2.901 34.628 31.823 -0.160 0.000 1.050 17 V HN 0.966 nan 8.190 nan 0.000 0.433 18 T N 6.444 120.901 114.554 -0.162 0.000 2.921 18 T HA 0.647 4.997 4.350 -0.000 0.000 0.297 18 T C -1.406 173.201 174.700 -0.154 0.000 1.013 18 T CA -0.417 61.583 62.100 -0.167 0.000 0.990 18 T CB 1.293 70.095 68.868 -0.111 0.000 1.023 18 T HN 0.798 nan 8.240 nan 0.000 0.447 19 L N 1.161 122.260 121.223 -0.206 0.000 2.385 19 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 19 L C -0.901 175.972 176.870 0.005 0.000 0.990 19 L CA -1.167 53.607 54.840 -0.110 0.000 0.821 19 L CB 0.805 42.842 42.059 -0.038 0.000 1.279 19 L HN 0.376 nan 8.230 nan 0.000 0.412 20 N N 1.568 120.365 118.700 0.161 0.000 2.312 20 N HA 0.796 5.536 4.740 -0.000 0.000 0.296 20 N C -1.194 174.522 175.510 0.344 0.000 1.193 20 N CA -0.210 53.005 53.050 0.274 0.000 0.773 20 N CB 2.116 40.685 38.487 0.138 0.000 1.435 20 N HN 0.785 nan 8.380 nan 0.000 0.484 21 c N -0.060 118.753 118.600 0.355 0.000 2.898 21 c HA 0.622 5.192 4.570 -0.000 0.000 0.304 21 c C -0.279 173.918 174.090 0.179 0.000 1.237 21 c CA -0.758 55.708 56.329 0.227 0.000 1.529 21 c CB 2.115 44.705 42.510 0.133 0.000 2.021 21 c HN 0.730 nan 8.230 nan 0.000 0.474 22 K N 1.135 121.605 120.400 0.118 0.000 2.443 22 K HA 0.878 5.198 4.320 -0.000 0.000 0.251 22 K C -0.926 175.718 176.600 0.073 0.000 0.972 22 K CA -0.206 56.133 56.287 0.086 0.000 0.833 22 K CB 2.000 34.529 32.500 0.048 0.000 1.317 22 K HN 0.884 nan 8.250 nan 0.000 0.441 23 A N 0.757 123.616 122.820 0.065 0.000 2.437 23 A HA 0.520 4.840 4.320 -0.000 0.000 0.288 23 A C -0.140 177.456 177.584 0.021 0.000 1.201 23 A CA -0.606 51.461 52.037 0.051 0.000 0.795 23 A CB 1.588 20.634 19.000 0.077 0.000 1.359 23 A HN 0.669 nan 8.150 nan 0.000 0.435 24 S N -1.055 114.657 115.700 0.021 0.000 2.497 24 S HA 0.214 4.684 4.470 -0.000 0.000 0.218 24 S C 0.210 174.692 174.600 -0.197 0.000 1.023 24 S CA 0.566 58.726 58.200 -0.066 0.000 0.913 24 S CB -0.204 62.982 63.200 -0.023 0.000 0.800 24 S HN 0.739 nan 8.310 nan 0.000 0.505 25 H N 0.297 119.372 119.070 0.008 0.000 2.908 25 H HA 0.438 4.994 4.556 -0.000 0.000 0.350 25 H C -0.664 174.671 175.328 0.012 0.000 1.217 25 H CA -0.981 55.071 56.048 0.007 0.000 1.168 25 H CB 0.701 30.465 29.762 0.003 0.000 1.891 25 H HN -0.055 nan 8.280 nan 0.000 0.566 26 N N 1.368 120.173 118.700 0.175 0.000 2.497 26 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 26 N C 0.171 175.732 175.510 0.085 0.000 1.142 26 N CA 0.160 53.270 53.050 0.099 0.000 0.965 26 N CB 0.619 39.152 38.487 0.076 0.000 1.077 26 N HN 0.558 nan 8.380 nan 0.000 0.462 27 I N -0.977 119.646 120.570 0.088 0.000 3.813 27 I HA 0.320 4.490 4.170 -0.000 0.000 0.323 27 I C 0.426 176.568 176.117 0.042 0.000 1.536 27 I CA -0.587 60.736 61.300 0.039 0.000 1.083 27 I CB 0.022 38.008 38.000 -0.024 0.000 1.265 27 I HN 0.127 nan 8.210 nan 0.000 0.507 28 N N 3.362 122.113 118.700 0.085 0.000 1.758 28 N HA -0.330 4.409 4.740 -0.000 0.000 0.152 28 N C 0.438 176.009 175.510 0.102 0.000 0.558 28 N CA 2.292 55.397 53.050 0.091 0.000 1.229 28 N CB -0.797 37.749 38.487 0.099 0.000 1.337 28 N HN 0.590 nan 8.380 nan 0.000 0.432 29 K N 0.719 121.124 120.400 0.007 0.000 2.734 29 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 29 K C -0.901 175.371 176.600 -0.546 0.000 1.120 29 K CA -0.205 55.928 56.287 -0.257 0.000 1.067 29 K CB 0.527 32.709 32.500 -0.530 0.000 0.771 29 K HN 0.233 nan 8.250 nan 0.000 0.481 30 N N 2.488 120.964 118.700 -0.373 0.000 2.555 30 N HA 0.120 4.860 4.740 -0.000 0.000 0.244 30 N C -1.173 173.688 175.510 -1.082 0.000 1.114 30 N CA 0.259 52.902 53.050 -0.678 0.000 0.963 30 N CB 0.715 38.753 38.487 -0.749 0.000 1.276 30 N HN 0.157 nan 8.380 nan 0.000 0.510 31 L N 1.496 122.298 121.223 -0.702 0.000 2.526 31 L HA 0.427 4.767 4.340 -0.000 0.000 0.263 31 L C -1.029 175.751 176.870 -0.150 0.000 0.943 31 L CA -0.325 54.182 54.840 -0.554 0.000 0.859 31 L CB 2.225 43.676 42.059 -1.013 0.000 1.313 31 L HN 0.235 nan 8.230 nan 0.000 0.406 32 E N 2.814 122.978 120.200 -0.059 0.000 2.299 32 E HA 0.496 4.846 4.350 -0.000 0.000 0.260 32 E C -1.695 174.693 176.600 -0.354 0.000 0.944 32 E CA -0.277 56.090 56.400 -0.055 0.000 0.815 32 E CB 2.132 31.870 29.700 0.065 0.000 1.252 32 E HN 0.552 nan 8.360 nan 0.000 0.418 33 W N 0.446 121.664 121.300 -0.138 0.000 2.839 33 W HA 0.388 5.048 4.660 0.000 0.000 0.334 33 W C -0.949 175.407 176.519 -0.271 0.000 1.064 33 W CA -0.540 56.783 57.345 -0.037 0.000 1.236 33 W CB 1.096 30.596 29.460 0.066 0.000 1.405 33 W HN 0.349 nan 8.180 nan 0.000 0.478 34 Y N 1.418 121.991 120.300 0.455 0.000 2.468 34 Y HA 0.430 4.980 4.550 -0.000 0.000 0.342 34 Y C -0.014 176.003 175.900 0.194 0.000 1.021 34 Y CA -1.245 57.021 58.100 0.276 0.000 1.079 34 Y CB 2.221 40.837 38.460 0.261 0.000 1.226 34 Y HN 0.250 nan 8.280 nan 0.000 0.460 35 Q N 2.521 122.398 119.800 0.127 0.000 2.333 35 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 35 Q C -1.399 174.580 176.000 -0.036 0.000 1.007 35 Q CA -0.850 54.836 55.803 -0.195 0.000 0.810 35 Q CB 1.681 30.227 28.738 -0.320 0.000 1.264 35 Q HN 0.778 nan 8.270 nan 0.000 0.452 36 Q N 4.598 124.396 119.800 -0.004 0.000 2.462 36 Q HA 0.259 4.599 4.340 -0.000 0.000 0.247 36 Q C -0.934 175.061 176.000 -0.009 0.000 1.044 36 Q CA -0.447 55.378 55.803 0.035 0.000 0.803 36 Q CB 0.784 29.598 28.738 0.127 0.000 1.190 36 Q HN 0.401 nan 8.270 nan 0.000 0.507 37 K N 2.046 122.430 120.400 -0.027 0.000 2.380 37 K HA 0.038 4.358 4.320 -0.000 0.000 0.267 37 K C -0.032 176.570 176.600 0.003 0.000 0.990 37 K CA -0.439 55.839 56.287 -0.015 0.000 0.946 37 K CB 0.519 33.015 32.500 -0.008 0.000 0.937 37 K HN 0.498 nan 8.250 nan 0.000 0.491 38 L N 1.363 122.593 121.223 0.012 0.000 2.499 38 L HA 0.075 4.415 4.340 -0.000 0.000 0.273 38 L C 0.980 177.855 176.870 0.007 0.000 1.195 38 L CA 1.605 56.454 54.840 0.014 0.000 0.882 38 L CB -0.099 41.972 42.059 0.020 0.000 1.133 38 L HN 0.933 nan 8.230 nan 0.000 0.483 39 G N 2.846 111.648 108.800 0.004 0.000 2.160 39 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 39 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 39 G C 0.091 174.986 174.900 -0.008 0.000 1.022 39 G CA 0.456 45.555 45.100 -0.002 0.000 0.741 39 G HN 0.690 nan 8.290 nan 0.000 0.508 40 E N -1.343 118.850 120.200 -0.012 0.000 2.454 40 E HA 0.707 5.057 4.350 -0.000 0.000 0.279 40 E C 0.213 176.794 176.600 -0.031 0.000 1.029 40 E CA -0.616 55.773 56.400 -0.019 0.000 0.831 40 E CB 1.330 31.021 29.700 -0.014 0.000 1.405 40 E HN 0.759 nan 8.360 nan 0.000 0.463 41 A N 1.055 123.851 122.820 -0.040 0.000 2.272 41 A HA 0.617 4.937 4.320 -0.000 0.000 0.275 41 A C -2.345 175.206 177.584 -0.055 0.000 1.096 41 A CA -1.017 50.982 52.037 -0.064 0.000 0.822 41 A CB -0.246 18.710 19.000 -0.073 0.000 1.088 41 A HN 0.246 nan 8.150 nan 0.000 0.495 42 P HA 0.374 nan 4.420 nan 0.000 0.274 42 P C -0.987 176.332 177.300 0.032 0.000 1.256 42 P CA -0.228 62.852 63.100 -0.034 0.000 0.795 42 P CB 0.521 32.133 31.700 -0.146 0.000 1.038 43 K N 0.062 120.542 120.400 0.133 0.000 2.512 43 K HA 0.649 4.969 4.320 -0.000 0.000 0.263 43 K C -1.393 175.352 176.600 0.241 0.000 0.966 43 K CA -1.150 55.223 56.287 0.143 0.000 0.851 43 K CB 1.083 33.607 32.500 0.039 0.000 1.395 43 K HN 0.127 nan 8.250 nan 0.000 0.440 44 L N 2.405 123.722 121.223 0.157 0.000 2.371 44 L HA 0.294 4.634 4.340 -0.000 0.000 0.272 44 L C -0.157 176.671 176.870 -0.071 0.000 1.124 44 L CA -0.003 54.816 54.840 -0.035 0.000 0.816 44 L CB 0.654 42.715 42.059 0.003 0.000 1.129 44 L HN 0.914 nan 8.230 nan 0.000 0.448 45 L N 3.585 124.742 121.223 -0.111 0.000 2.738 45 L HA 0.389 4.729 4.340 -0.000 0.000 0.175 45 L C -0.376 176.507 176.870 0.021 0.000 1.125 45 L CA -0.148 54.632 54.840 -0.101 0.000 0.857 45 L CB 0.260 42.217 42.059 -0.171 0.000 1.300 45 L HN 0.402 nan 8.230 nan 0.000 0.499 46 I N -0.589 120.040 120.570 0.098 0.000 2.647 46 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 46 I C -1.104 175.135 176.117 0.204 0.000 1.078 46 I CA -0.620 60.771 61.300 0.151 0.000 1.048 46 I CB 2.125 40.251 38.000 0.210 0.000 1.239 46 I HN 0.025 nan 8.210 nan 0.000 0.421 47 Y N 3.329 123.684 120.300 0.091 0.000 2.638 47 Y HA 0.536 5.086 4.550 -0.000 0.000 0.339 47 Y C -0.347 175.669 175.900 0.192 0.000 1.084 47 Y CA -2.240 55.930 58.100 0.118 0.000 1.068 47 Y CB 0.184 38.688 38.460 0.074 0.000 1.294 47 Y HN 0.576 nan 8.280 nan 0.000 0.480 48 Y N 2.032 122.519 120.300 0.312 0.000 2.976 48 Y HA -0.163 4.387 4.550 -0.000 0.000 0.204 48 Y C 0.873 176.782 175.900 0.015 0.000 1.257 48 Y CA 1.777 59.978 58.100 0.169 0.000 0.856 48 Y CB -1.186 37.419 38.460 0.242 0.000 1.222 48 Y HN 1.765 nan 8.280 nan 0.000 0.442 49 A N 0.765 123.430 122.820 -0.258 0.000 1.485 49 A HA -0.370 3.950 4.320 -0.000 0.000 0.220 49 A C 0.938 178.510 177.584 -0.019 0.000 0.519 49 A CA 1.668 53.570 52.037 -0.225 0.000 1.115 49 A CB -1.858 16.911 19.000 -0.385 0.000 1.457 49 A HN 1.749 nan 8.150 nan 0.000 0.718 50 N N -0.783 117.878 118.700 -0.066 0.000 2.550 50 N HA 0.307 5.047 4.740 -0.000 0.000 0.277 50 N C -1.022 174.447 175.510 -0.069 0.000 1.595 50 N CA 0.534 53.573 53.050 -0.018 0.000 0.888 50 N CB -0.672 37.806 38.487 -0.015 0.000 1.424 50 N HN 0.580 nan 8.380 nan 0.000 0.501 51 N N 1.321 119.930 118.700 -0.151 0.000 2.727 51 N HA 0.263 5.003 4.740 -0.000 0.000 0.252 51 N C -0.789 174.581 175.510 -0.233 0.000 1.283 51 N CA -0.355 52.535 53.050 -0.267 0.000 0.782 51 N CB 0.509 38.665 38.487 -0.551 0.000 1.199 51 N HN 0.286 nan 8.380 nan 0.000 0.520 52 L N 1.470 122.662 121.223 -0.052 0.000 2.987 52 L HA -0.201 4.139 4.340 -0.000 0.000 0.308 52 L C 1.392 178.316 176.870 0.090 0.000 1.140 52 L CA 0.818 55.676 54.840 0.030 0.000 0.889 52 L CB 0.113 42.200 42.059 0.046 0.000 1.285 52 L HN 0.503 nan 8.230 nan 0.000 0.500 53 Q N 2.121 122.015 119.800 0.157 0.000 2.584 53 Q HA 0.008 4.348 4.340 -0.000 0.000 0.218 53 Q C 0.724 176.791 176.000 0.113 0.000 1.079 53 Q CA 0.273 56.200 55.803 0.207 0.000 1.008 53 Q CB 0.834 29.662 28.738 0.150 0.000 1.267 53 Q HN 0.675 nan 8.270 nan 0.000 0.586 54 T N -1.096 113.514 114.554 0.093 0.000 3.607 54 T HA 0.443 4.793 4.350 -0.000 0.000 0.225 54 T C 0.550 175.277 174.700 0.044 0.000 0.904 54 T CA 0.126 62.265 62.100 0.066 0.000 0.962 54 T CB -0.168 68.734 68.868 0.056 0.000 1.221 54 T HN 0.690 nan 8.240 nan 0.000 0.641 55 G N 0.699 109.525 108.800 0.043 0.000 4.474 55 G HA2 0.114 4.074 3.960 -0.000 0.000 0.202 55 G HA3 0.114 4.074 3.960 -0.000 0.000 0.202 55 G C -0.109 174.812 174.900 0.035 0.000 0.708 55 G CA -0.622 44.498 45.100 0.033 0.000 0.806 55 G HN 0.634 nan 8.290 nan 0.000 0.508 56 I N 3.569 124.159 120.570 0.033 0.000 2.496 56 I HA 0.486 4.656 4.170 -0.000 0.000 0.285 56 I C 0.952 177.130 176.117 0.101 0.000 1.080 56 I CA -0.407 60.908 61.300 0.026 0.000 1.404 56 I CB 1.278 39.259 38.000 -0.033 0.000 1.403 56 I HN 0.250 nan 8.210 nan 0.000 0.539 57 S N 4.076 119.881 115.700 0.175 0.000 2.592 57 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 57 S C 1.028 175.758 174.600 0.217 0.000 1.326 57 S CA -0.170 58.137 58.200 0.178 0.000 1.024 57 S CB 1.418 64.709 63.200 0.151 0.000 0.921 57 S HN 0.752 nan 8.310 nan 0.000 0.527 58 S N 0.787 116.558 115.700 0.119 0.000 2.653 58 S HA -0.089 4.381 4.470 -0.000 0.000 0.233 58 S C 1.601 176.228 174.600 0.045 0.000 0.970 58 S CA 0.350 58.602 58.200 0.087 0.000 0.947 58 S CB -0.722 62.505 63.200 0.045 0.000 0.771 58 S HN 0.903 nan 8.310 nan 0.000 0.538 59 R N 0.193 120.698 120.500 0.008 0.000 2.280 59 R HA 0.125 4.465 4.340 -0.000 0.000 0.207 59 R C -0.535 175.578 176.300 -0.312 0.000 1.043 59 R CA 0.381 56.377 56.100 -0.174 0.000 1.006 59 R CB -0.358 29.789 30.300 -0.255 0.000 0.885 59 R HN 0.391 nan 8.270 nan 0.000 0.467 60 F N 1.627 121.562 119.950 -0.026 0.000 2.421 60 F HA 0.372 4.899 4.527 -0.000 0.000 0.337 60 F C 0.106 175.871 175.800 -0.058 0.000 1.105 60 F CA -0.486 57.484 58.000 -0.049 0.000 1.049 60 F CB 1.918 40.912 39.000 -0.011 0.000 1.139 60 F HN 0.028 nan 8.300 nan 0.000 0.479 61 S N 0.704 116.436 115.700 0.054 0.000 2.556 61 S HA 0.905 5.375 4.470 -0.000 0.000 0.271 61 S C -0.622 173.953 174.600 -0.043 0.000 1.135 61 S CA -1.040 57.166 58.200 0.010 0.000 0.858 61 S CB 1.719 64.907 63.200 -0.019 0.000 1.114 61 S HN 0.908 nan 8.310 nan 0.000 0.468 62 G N 0.166 108.964 108.800 -0.004 0.000 2.533 62 G HA2 0.810 4.770 3.960 -0.000 0.000 0.304 62 G HA3 0.810 4.770 3.960 -0.000 0.000 0.304 62 G C -0.727 174.216 174.900 0.071 0.000 1.263 62 G CA -0.465 44.653 45.100 0.029 0.000 0.964 62 G HN 1.547 nan 8.290 nan 0.000 0.479 63 S N -1.208 114.573 115.700 0.134 0.000 2.661 63 S HA 0.942 5.412 4.470 -0.000 0.000 0.268 63 S C -0.339 174.366 174.600 0.175 0.000 1.162 63 S CA -0.011 58.252 58.200 0.106 0.000 0.817 63 S CB 1.590 64.808 63.200 0.030 0.000 1.141 63 S HN 2.567 nan 8.310 nan 0.000 0.477 64 G N -0.027 108.801 108.800 0.048 0.000 2.337 64 G HA2 0.514 4.474 3.960 -0.000 0.000 0.310 64 G HA3 0.514 4.474 3.960 -0.000 0.000 0.310 64 G C -1.028 173.675 174.900 -0.328 0.000 1.534 64 G CA -0.070 44.921 45.100 -0.181 0.000 0.982 64 G HN 2.022 nan 8.290 nan 0.000 0.672 65 S N -0.363 115.043 115.700 -0.490 0.000 2.540 65 S HA 0.891 5.361 4.470 -0.000 0.000 0.275 65 S C 1.087 175.487 174.600 -0.333 0.000 1.123 65 S CA 0.501 58.516 58.200 -0.308 0.000 0.907 65 S CB 1.645 64.751 63.200 -0.156 0.000 1.081 65 S HN 2.871 nan 8.310 nan 0.000 0.476 66 G N 2.397 111.094 108.800 -0.172 0.000 4.230 66 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.340 66 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.340 66 G C 0.915 175.763 174.900 -0.086 0.000 1.315 66 G CA 1.982 47.027 45.100 -0.092 0.000 1.033 66 G HN 2.164 nan 8.290 nan 0.000 0.741 67 T N -2.668 111.797 114.554 -0.148 0.000 3.058 67 T HA 0.486 4.836 4.350 -0.000 0.000 0.278 67 T C -0.228 174.402 174.700 -0.117 0.000 0.974 67 T CA 0.915 62.984 62.100 -0.053 0.000 0.893 67 T CB 0.902 69.759 68.868 -0.019 0.000 1.138 67 T HN 0.391 nan 8.240 nan 0.000 0.529 68 D N 0.994 121.185 120.400 -0.348 0.000 2.502 68 D HA 0.594 5.234 4.640 -0.000 0.000 0.249 68 D C -1.391 174.650 176.300 -0.432 0.000 1.092 68 D CA -0.292 53.575 54.000 -0.221 0.000 0.839 68 D CB 1.293 42.021 40.800 -0.120 0.000 1.264 68 D HN 0.282 nan 8.370 nan 0.000 0.511 69 Y N 0.039 120.405 120.300 0.111 0.000 2.512 69 Y HA 0.605 5.155 4.550 -0.000 0.000 0.348 69 Y C 0.255 176.358 175.900 0.339 0.000 0.990 69 Y CA -0.744 57.474 58.100 0.197 0.000 1.033 69 Y CB 2.522 41.096 38.460 0.190 0.000 1.259 69 Y HN 0.061 nan 8.280 nan 0.000 0.461 70 T N 3.292 118.080 114.554 0.389 0.000 2.893 70 T HA 0.494 4.844 4.350 -0.000 0.000 0.293 70 T C -1.720 172.884 174.700 -0.161 0.000 1.027 70 T CA -0.593 61.591 62.100 0.140 0.000 0.988 70 T CB 1.570 70.453 68.868 0.025 0.000 1.043 70 T HN 0.430 nan 8.240 nan 0.000 0.461 71 L N 2.549 123.374 121.223 -0.664 0.000 2.317 71 L HA 0.816 5.156 4.340 -0.000 0.000 0.281 71 L C -0.187 176.414 176.870 -0.449 0.000 1.024 71 L CA 0.093 54.416 54.840 -0.861 0.000 0.810 71 L CB 1.822 42.963 42.059 -1.529 0.000 1.240 71 L HN 0.665 nan 8.230 nan 0.000 0.427 72 T N 5.870 120.246 114.554 -0.298 0.000 2.861 72 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 72 T C -0.777 173.775 174.700 -0.248 0.000 1.003 72 T CA -0.414 61.547 62.100 -0.230 0.000 0.977 72 T CB 0.519 69.291 68.868 -0.160 0.000 0.996 72 T HN 0.491 nan 8.240 nan 0.000 0.448 73 I N 4.614 125.006 120.570 -0.295 0.000 2.382 73 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 73 I C 1.500 177.451 176.117 -0.277 0.000 1.002 73 I CA -0.693 60.361 61.300 -0.410 0.000 1.135 73 I CB 2.065 39.778 38.000 -0.479 0.000 1.288 73 I HN 0.793 nan 8.210 nan 0.000 0.448 74 S N 2.992 118.547 115.700 -0.242 0.000 2.357 74 S HA 0.020 4.490 4.470 -0.000 0.000 0.221 74 S C 0.746 175.261 174.600 -0.141 0.000 1.031 74 S CA 0.302 58.406 58.200 -0.159 0.000 0.982 74 S CB -0.053 63.073 63.200 -0.123 0.000 0.853 74 S HN 0.559 nan 8.310 nan 0.000 0.458 75 S N 2.176 117.781 115.700 -0.158 0.000 2.707 75 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 75 S C -0.973 173.545 174.600 -0.136 0.000 1.116 75 S CA -0.760 57.371 58.200 -0.117 0.000 1.078 75 S CB 1.555 64.704 63.200 -0.086 0.000 0.997 75 S HN 0.406 nan 8.310 nan 0.000 0.477 76 L N 4.060 125.214 121.223 -0.115 0.000 2.367 76 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 76 L C -0.070 176.769 176.870 -0.052 0.000 1.129 76 L CA 0.751 55.531 54.840 -0.101 0.000 0.839 76 L CB 0.393 42.407 42.059 -0.076 0.000 1.133 76 L HN 0.538 nan 8.230 nan 0.000 0.453 77 Q N 6.246 126.029 119.800 -0.028 0.000 2.306 77 Q HA 0.459 4.799 4.340 -0.000 0.000 0.269 77 Q C -1.875 174.144 176.000 0.032 0.000 1.053 77 Q CA -1.788 54.017 55.803 0.005 0.000 0.879 77 Q CB 1.108 29.857 28.738 0.017 0.000 1.344 77 Q HN 0.440 nan 8.270 nan 0.000 0.464 78 P HA -0.201 nan 4.420 nan 0.000 0.216 78 P C 0.727 178.063 177.300 0.060 0.000 1.153 78 P CA 1.617 64.741 63.100 0.040 0.000 0.848 78 P CB 0.171 31.889 31.700 0.030 0.000 0.787 79 E N 0.103 120.344 120.200 0.069 0.000 2.333 79 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 79 E C 0.602 177.274 176.600 0.120 0.000 1.007 79 E CA 0.861 57.310 56.400 0.082 0.000 0.845 79 E CB -0.907 28.841 29.700 0.079 0.000 0.766 79 E HN 0.255 nan 8.360 nan 0.000 0.507 80 D N 1.914 122.410 120.400 0.159 0.000 2.363 80 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 80 D C 0.866 177.320 176.300 0.256 0.000 1.020 80 D CA 0.325 54.483 54.000 0.262 0.000 0.892 80 D CB 0.145 41.116 40.800 0.286 0.000 0.900 80 D HN 0.206 nan 8.370 nan 0.000 0.531 81 V N -1.965 118.043 119.914 0.156 0.000 2.775 81 V HA 0.740 4.860 4.120 -0.000 0.000 0.299 81 V C 0.267 176.424 176.094 0.104 0.000 1.062 81 V CA -0.310 62.076 62.300 0.144 0.000 1.063 81 V CB 0.968 32.845 31.823 0.090 0.000 0.994 81 V HN 0.253 nan 8.190 nan 0.000 0.483 82 A N 2.785 125.673 122.820 0.113 0.000 2.388 82 A HA 0.456 4.776 4.320 -0.000 0.000 0.275 82 A C -0.078 177.539 177.584 0.055 0.000 1.011 82 A CA 0.029 52.091 52.037 0.041 0.000 0.532 82 A CB -0.591 18.395 19.000 -0.024 0.000 1.606 82 A HN 1.922 nan 8.150 nan 0.000 0.736 83 T N 0.037 114.587 114.554 -0.007 0.000 2.771 83 T HA 0.670 5.020 4.350 -0.000 0.000 0.281 83 T C -1.272 173.369 174.700 -0.098 0.000 0.982 83 T CA -0.035 62.055 62.100 -0.016 0.000 0.978 83 T CB 0.002 68.829 68.868 -0.068 0.000 0.930 83 T HN 0.617 nan 8.240 nan 0.000 0.447 84 Y N 3.335 123.601 120.300 -0.058 0.000 2.376 84 Y HA 0.602 5.152 4.550 -0.000 0.000 0.325 84 Y C -0.486 175.399 175.900 -0.025 0.000 1.199 84 Y CA -0.677 57.487 58.100 0.108 0.000 1.206 84 Y CB 1.233 39.798 38.460 0.175 0.000 1.229 84 Y HN 0.604 nan 8.280 nan 0.000 0.480 85 Y N 0.525 121.129 120.300 0.506 0.000 2.457 85 Y HA 0.471 5.021 4.550 -0.000 0.000 0.343 85 Y C -0.316 175.861 175.900 0.462 0.000 0.994 85 Y CA -1.460 56.911 58.100 0.452 0.000 1.031 85 Y CB 1.461 40.167 38.460 0.409 0.000 1.246 85 Y HN 0.780 nan 8.280 nan 0.000 0.449 86 c N 1.331 120.120 118.600 0.314 0.000 2.364 86 c HA 0.778 5.348 4.570 -0.000 0.000 0.356 86 c C -0.901 173.224 174.090 0.058 0.000 1.201 86 c CA -1.027 55.124 56.329 -0.297 0.000 2.227 86 c CB 0.303 42.282 42.510 -0.886 0.000 2.387 86 c HN 0.829 nan 8.230 nan 0.000 0.546 87 Y N 1.413 121.576 120.300 -0.228 0.000 2.386 87 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 87 Y C -0.555 175.202 175.900 -0.237 0.000 1.002 87 Y CA -0.416 57.517 58.100 -0.278 0.000 1.068 87 Y CB 1.212 39.506 38.460 -0.277 0.000 1.203 87 Y HN 0.954 nan 8.280 nan 0.000 0.443 88 Q N 5.901 125.236 119.800 -0.775 0.000 2.330 88 Q HA 0.320 4.660 4.340 -0.000 0.000 0.269 88 Q C -1.666 173.959 176.000 -0.625 0.000 1.022 88 Q CA -0.796 54.655 55.803 -0.587 0.000 0.796 88 Q CB 1.146 29.647 28.738 -0.396 0.000 1.271 88 Q HN 0.869 nan 8.270 nan 0.000 0.450 89 Y N 1.996 121.971 120.300 -0.541 0.000 2.738 89 Y HA 0.338 4.888 4.550 -0.000 0.000 0.249 89 Y C 0.604 176.405 175.900 -0.164 0.000 1.153 89 Y CA -0.593 57.211 58.100 -0.493 0.000 1.165 89 Y CB -0.372 37.701 38.460 -0.644 0.000 1.235 89 Y HN 0.651 nan 8.280 nan 0.000 0.559 90 N N 0.461 118.971 118.700 -0.315 0.000 2.173 90 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 90 N C 1.239 176.733 175.510 -0.026 0.000 1.025 90 N CA 1.422 54.376 53.050 -0.160 0.000 0.852 90 N CB 0.296 38.692 38.487 -0.152 0.000 0.998 90 N HN 0.332 nan 8.380 nan 0.000 0.427 91 S N -1.279 114.402 115.700 -0.031 0.000 2.384 91 S HA 0.210 4.680 4.470 -0.000 0.000 0.217 91 S C 1.234 175.865 174.600 0.052 0.000 1.041 91 S CA 0.875 59.073 58.200 -0.004 0.000 0.948 91 S CB 0.708 63.891 63.200 -0.027 0.000 0.872 91 S HN 0.583 nan 8.310 nan 0.000 0.512 92 G N -0.547 108.306 108.800 0.088 0.000 5.068 92 G HA2 0.356 4.316 3.960 -0.000 0.000 0.218 92 G HA3 0.356 4.316 3.960 -0.000 0.000 0.218 92 G C -0.731 174.273 174.900 0.174 0.000 0.891 92 G CA -0.526 44.644 45.100 0.116 0.000 0.776 92 G HN 0.280 nan 8.290 nan 0.000 0.284 93 H N 0.335 119.303 119.070 -0.171 0.000 3.215 93 H HA -0.109 4.447 4.556 -0.000 0.000 0.335 93 H C 0.402 175.599 175.328 -0.217 0.000 1.360 93 H CA 0.441 56.353 56.048 -0.227 0.000 1.283 93 H CB -2.127 27.661 29.762 0.044 0.000 1.425 93 H HN 0.703 nan 8.280 nan 0.000 0.455 94 T N -2.403 111.955 114.554 -0.325 0.000 2.907 94 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 94 T C -0.172 174.454 174.700 -0.122 0.000 1.043 94 T CA -0.900 61.149 62.100 -0.085 0.000 1.003 94 T CB 2.332 71.195 68.868 -0.008 0.000 1.084 94 T HN 0.091 nan 8.240 nan 0.000 0.483 95 F N 0.322 120.360 119.950 0.146 0.000 2.470 95 F HA 0.687 5.214 4.527 -0.000 0.000 0.329 95 F C 1.219 177.117 175.800 0.164 0.000 1.072 95 F CA -0.316 57.809 58.000 0.210 0.000 0.989 95 F CB 1.692 40.808 39.000 0.193 0.000 1.193 95 F HN 1.003 nan 8.300 nan 0.000 0.481 96 G N 0.185 109.231 108.800 0.409 0.000 2.537 96 G HA2 0.435 4.395 3.960 -0.000 0.000 0.273 96 G HA3 0.435 4.395 3.960 -0.000 0.000 0.273 96 G C 0.570 175.673 174.900 0.338 0.000 1.189 96 G CA -0.181 45.088 45.100 0.282 0.000 0.881 96 G HN 0.903 nan 8.290 nan 0.000 0.535 97 A N -0.358 122.593 122.820 0.217 0.000 2.070 97 A HA 0.464 4.784 4.320 -0.000 0.000 0.220 97 A C 1.554 179.209 177.584 0.118 0.000 1.159 97 A CA 1.696 53.843 52.037 0.183 0.000 0.656 97 A CB -0.863 18.208 19.000 0.118 0.000 0.800 97 A HN 2.584 nan 8.150 nan 0.000 0.453 98 G N -3.064 105.743 108.800 0.011 0.000 2.697 98 G HA2 0.198 4.158 3.960 -0.000 0.000 0.686 98 G HA3 0.198 4.158 3.960 -0.000 0.000 0.686 98 G C -0.560 174.285 174.900 -0.092 0.000 1.179 98 G CA -0.369 44.551 45.100 -0.299 0.000 0.765 98 G HN 0.700 nan 8.290 nan 0.000 0.649 99 T N 1.903 116.419 114.554 -0.062 0.000 2.906 99 T HA 0.471 4.821 4.350 -0.000 0.000 0.302 99 T C 0.168 174.907 174.700 0.064 0.000 1.002 99 T CA -0.615 61.503 62.100 0.031 0.000 0.988 99 T CB 1.444 70.356 68.868 0.072 0.000 0.972 99 T HN 0.736 nan 8.240 nan 0.000 0.447 100 K N 3.839 124.266 120.400 0.045 0.000 2.312 100 K HA 0.380 4.700 4.320 -0.000 0.000 0.287 100 K C -0.545 176.108 176.600 0.087 0.000 1.062 100 K CA -0.754 55.576 56.287 0.072 0.000 0.934 100 K CB 0.410 32.936 32.500 0.043 0.000 1.027 100 K HN 0.310 nan 8.250 nan 0.000 0.478 101 L N 5.445 126.756 121.223 0.148 0.000 2.264 101 L HA 0.287 4.627 4.340 -0.000 0.000 0.289 101 L C -0.838 176.087 176.870 0.092 0.000 1.044 101 L CA 0.006 54.914 54.840 0.112 0.000 0.807 101 L CB 0.826 42.993 42.059 0.180 0.000 1.192 101 L HN 0.761 nan 8.230 nan 0.000 0.425 102 E N 4.652 124.884 120.200 0.052 0.000 2.199 102 E HA 0.427 4.777 4.350 -0.000 0.000 0.269 102 E C -1.202 175.416 176.600 0.030 0.000 0.899 102 E CA -0.933 55.493 56.400 0.043 0.000 0.772 102 E CB 1.839 31.558 29.700 0.031 0.000 1.155 102 E HN 0.636 nan 8.360 nan 0.000 0.408 103 L N 3.015 124.256 121.223 0.031 0.000 2.361 103 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 103 L C 0.213 177.090 176.870 0.013 0.000 1.113 103 L CA -0.275 54.578 54.840 0.021 0.000 0.849 103 L CB 0.555 42.629 42.059 0.026 0.000 1.155 103 L HN 0.590 nan 8.230 nan 0.000 0.452 104 K N 5.287 125.690 120.400 0.005 0.000 2.339 104 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 104 K C -0.331 176.270 176.600 0.002 0.000 1.050 104 K CA -0.207 56.081 56.287 0.003 0.000 0.956 104 K CB 0.626 33.124 32.500 -0.003 0.000 0.990 104 K HN 0.509 nan 8.250 nan 0.000 0.475 105 R N 2.564 123.066 120.500 0.004 0.000 2.922 105 R HA 0.595 4.935 4.340 -0.000 0.000 0.256 105 R C -0.940 175.361 176.300 0.002 0.000 1.138 105 R CA -0.699 55.403 56.100 0.004 0.000 0.995 105 R CB 1.346 31.649 30.300 0.006 0.000 1.226 105 R HN 0.683 nan 8.270 nan 0.000 0.481 106 A N 0.000 122.821 122.820 0.002 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486