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 1xma_1_B DATA FIRST_RESID 1 DATA SEQUENCE VISSDVIRGY VDTIILSLLI EGDSYGYEIS KNIRIKTDEL YVIKETTLYS DATA SEQUENCE AFARLEKNGY IKSYYGEETX XXRRTYYRIT PEGIKYYKQK CEEWELTKKV DATA SEQUENCE INKFVK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.836 31.823 0.021 0.000 1.184 2 I N -1.090 119.480 120.570 -0.001 0.000 3.170 2 I HA 0.827 4.997 4.170 0.000 0.000 0.312 2 I C 0.225 176.324 176.117 -0.030 0.000 1.085 2 I CA -0.632 60.656 61.300 -0.021 0.000 0.999 2 I CB 2.176 40.145 38.000 -0.052 0.000 1.233 2 I HN 0.877 nan 8.210 nan 0.000 0.467 3 S N 1.501 117.181 115.700 -0.034 0.000 2.443 3 S HA 0.073 4.543 4.470 0.000 0.000 0.284 3 S C 1.350 175.913 174.600 -0.062 0.000 1.206 3 S CA 0.137 58.320 58.200 -0.028 0.000 1.074 3 S CB 0.111 63.312 63.200 0.001 0.000 0.963 3 S HN 0.834 nan 8.310 nan 0.000 0.501 4 S N 3.898 119.571 115.700 -0.046 0.000 2.383 4 S HA -0.157 4.314 4.470 0.000 0.000 0.229 4 S C 1.218 175.791 174.600 -0.045 0.000 1.030 4 S CA 1.371 59.540 58.200 -0.052 0.000 1.002 4 S CB -0.422 62.767 63.200 -0.020 0.000 0.829 4 S HN 0.825 nan 8.310 nan 0.000 0.467 5 D N 1.351 121.739 120.400 -0.021 0.000 2.117 5 D HA -0.038 4.602 4.640 0.000 0.000 0.198 5 D C 2.229 178.533 176.300 0.007 0.000 0.982 5 D CA 1.401 55.398 54.000 -0.006 0.000 0.828 5 D CB -0.337 40.467 40.800 0.008 0.000 0.967 5 D HN 0.392 nan 8.370 nan 0.000 0.464 6 V N 2.051 121.979 119.914 0.024 0.000 2.270 6 V HA -0.201 3.919 4.120 0.000 0.000 0.245 6 V C 2.587 178.714 176.094 0.055 0.000 1.043 6 V CA 0.906 63.257 62.300 0.085 0.000 1.014 6 V CB -0.277 31.604 31.823 0.097 0.000 0.645 6 V HN 0.161 nan 8.190 nan 0.000 0.447 7 I N 0.830 121.345 120.570 -0.092 0.000 2.248 7 I HA -0.311 3.859 4.170 0.000 0.000 0.248 7 I C 3.067 179.110 176.117 -0.123 0.000 1.107 7 I CA 2.333 63.507 61.300 -0.210 0.000 1.373 7 I CB -1.422 36.278 38.000 -0.500 0.000 1.055 7 I HN 0.436 nan 8.210 nan 0.000 0.418 8 R N 0.946 121.396 120.500 -0.083 0.000 2.091 8 R HA -0.120 4.220 4.340 0.000 0.000 0.238 8 R C 2.415 178.662 176.300 -0.089 0.000 1.136 8 R CA 1.628 57.692 56.100 -0.060 0.000 0.959 8 R CB -2.182 28.094 30.300 -0.040 0.000 0.856 8 R HN 0.517 nan 8.270 nan 0.000 0.437 9 G N -1.531 107.196 108.800 -0.122 0.000 2.498 9 G HA2 -0.113 3.847 3.960 0.000 0.000 0.219 9 G HA3 -0.113 3.847 3.960 0.000 0.000 0.219 9 G C 1.080 175.594 174.900 -0.644 0.000 1.119 9 G CA 1.015 45.915 45.100 -0.334 0.000 0.766 9 G HN 0.665 nan 8.290 nan 0.000 0.552 10 Y N -1.287 118.936 120.300 -0.127 0.000 2.500 10 Y HA 0.293 4.843 4.550 0.000 0.000 0.246 10 Y C 2.239 178.082 175.900 -0.095 0.000 1.146 10 Y CA -0.637 57.367 58.100 -0.160 0.000 1.230 10 Y CB 0.461 38.729 38.460 -0.319 0.000 1.214 10 Y HN -0.012 nan 8.280 nan 0.000 0.526 11 V N 0.542 120.466 119.914 0.016 0.000 2.231 11 V HA -0.362 3.758 4.120 0.000 0.000 0.250 11 V C 1.687 177.798 176.094 0.028 0.000 1.058 11 V CA 2.553 64.874 62.300 0.035 0.000 1.022 11 V CB -0.298 31.530 31.823 0.009 0.000 0.640 11 V HN 0.351 nan 8.190 nan 0.000 0.445 12 D N -0.499 119.925 120.400 0.040 0.000 2.123 12 D HA -0.138 4.502 4.640 0.000 0.000 0.196 12 D C 2.259 178.667 176.300 0.180 0.000 0.992 12 D CA 1.869 55.928 54.000 0.098 0.000 0.833 12 D CB -0.597 40.306 40.800 0.172 0.000 0.954 12 D HN 0.443 nan 8.370 nan 0.000 0.455 13 T N 0.855 115.524 114.554 0.191 0.000 2.746 13 T HA -0.057 4.293 4.350 0.000 0.000 0.267 13 T C 2.203 177.038 174.700 0.226 0.000 1.039 13 T CA 0.528 62.762 62.100 0.223 0.000 1.142 13 T CB -0.193 68.753 68.868 0.129 0.000 0.866 13 T HN 0.169 nan 8.240 nan 0.000 0.444 14 I N 0.474 121.123 120.570 0.132 0.000 2.226 14 I HA -0.134 4.036 4.170 0.000 0.000 0.245 14 I C 2.203 178.354 176.117 0.057 0.000 1.100 14 I CA 1.333 62.685 61.300 0.088 0.000 1.374 14 I CB -0.373 37.672 38.000 0.075 0.000 1.057 14 I HN 0.217 nan 8.210 nan 0.000 0.413 15 I N 0.372 120.961 120.570 0.032 0.000 2.252 15 I HA -0.279 3.891 4.170 0.000 0.000 0.245 15 I C 2.414 178.559 176.117 0.047 0.000 1.102 15 I CA 1.291 62.589 61.300 -0.003 0.000 1.385 15 I CB -0.216 37.729 38.000 -0.092 0.000 1.064 15 I HN 0.171 nan 8.210 nan 0.000 0.414 16 L N -0.326 120.951 121.223 0.090 0.000 2.046 16 L HA -0.229 4.111 4.340 0.000 0.000 0.208 16 L C 2.738 179.567 176.870 -0.069 0.000 1.077 16 L CA 1.421 56.304 54.840 0.071 0.000 0.747 16 L CB -0.646 41.523 42.059 0.184 0.000 0.896 16 L HN 0.266 nan 8.230 nan 0.000 0.432 17 S N 0.263 115.942 115.700 -0.036 0.000 2.370 17 S HA -0.173 4.297 4.470 0.000 0.000 0.226 17 S C 2.009 176.549 174.600 -0.099 0.000 1.033 17 S CA 1.287 59.402 58.200 -0.142 0.000 1.011 17 S CB -0.207 63.057 63.200 0.106 0.000 0.852 17 S HN 0.313 nan 8.310 nan 0.000 0.457 18 L N 0.742 121.945 121.223 -0.033 0.000 2.093 18 L HA -0.013 4.327 4.340 0.000 0.000 0.208 18 L C 2.332 179.195 176.870 -0.012 0.000 1.085 18 L CA 0.918 55.743 54.840 -0.023 0.000 0.755 18 L CB -0.388 41.660 42.059 -0.018 0.000 0.904 18 L HN 0.345 nan 8.230 nan 0.000 0.435 19 L N -0.712 120.513 121.223 0.003 0.000 2.217 19 L HA -0.160 4.180 4.340 0.000 0.000 0.211 19 L C 2.341 179.206 176.870 -0.007 0.000 1.107 19 L CA 0.875 55.735 54.840 0.034 0.000 0.783 19 L CB -0.256 41.851 42.059 0.080 0.000 0.919 19 L HN 0.234 nan 8.230 nan 0.000 0.442 20 I N -0.274 120.245 120.570 -0.084 0.000 2.394 20 I HA -0.249 3.922 4.170 0.000 0.000 0.251 20 I C 2.315 178.394 176.117 -0.063 0.000 1.136 20 I CA 1.203 62.436 61.300 -0.112 0.000 1.425 20 I CB -0.172 37.675 38.000 -0.255 0.000 1.079 20 I HN 0.275 nan 8.210 nan 0.000 0.425 21 E N 0.546 120.717 120.200 -0.050 0.000 2.072 21 E HA 0.039 4.389 4.350 0.000 0.000 0.191 21 E C 0.945 177.545 176.600 0.000 0.000 0.985 21 E CA 0.860 57.246 56.400 -0.023 0.000 0.801 21 E CB 0.013 29.701 29.700 -0.020 0.000 0.750 21 E HN 0.524 nan 8.360 nan 0.000 0.452 22 G N 0.391 109.201 108.800 0.017 0.000 2.519 22 G HA2 0.122 4.082 3.960 0.000 0.000 0.292 22 G HA3 0.122 4.082 3.960 0.000 0.000 0.292 22 G C -1.794 173.155 174.900 0.082 0.000 1.507 22 G CA -1.000 44.126 45.100 0.043 0.000 0.806 22 G HN -0.145 nan 8.290 nan 0.000 0.523 23 D N 0.142 120.613 120.400 0.117 0.000 2.629 23 D HA 0.391 5.031 4.640 0.000 0.000 0.228 23 D C 0.546 176.971 176.300 0.208 0.000 1.127 23 D CA 1.339 55.453 54.000 0.190 0.000 0.855 23 D CB 1.336 42.288 40.800 0.253 0.000 1.180 23 D HN 0.427 nan 8.370 nan 0.000 0.484 24 S N 0.330 116.179 115.700 0.248 0.000 2.688 24 S HA 0.688 5.158 4.470 0.000 0.000 0.275 24 S C -1.770 172.997 174.600 0.279 0.000 1.175 24 S CA -0.845 57.502 58.200 0.244 0.000 0.818 24 S CB 0.731 63.974 63.200 0.071 0.000 1.157 24 S HN 0.407 nan 8.310 nan 0.000 0.482 25 Y N -1.448 118.897 120.300 0.075 0.000 2.638 25 Y HA 0.752 5.302 4.550 -0.000 0.000 0.339 25 Y C 1.099 177.057 175.900 0.095 0.000 1.084 25 Y CA -0.506 57.558 58.100 -0.060 0.000 1.068 25 Y CB 0.238 38.486 38.460 -0.352 0.000 1.294 25 Y HN 0.651 nan 8.280 nan 0.000 0.480 26 G N 0.593 109.563 108.800 0.283 0.000 2.599 26 G HA2 -0.397 3.563 3.960 0.000 0.000 0.219 26 G HA3 -0.397 3.563 3.960 0.000 0.000 0.219 26 G C 1.148 176.174 174.900 0.210 0.000 1.193 26 G CA 1.827 47.145 45.100 0.365 0.000 0.778 26 G HN 0.832 nan 8.290 nan 0.000 0.589 27 Y N 1.374 121.778 120.300 0.173 0.000 2.181 27 Y HA -0.076 4.474 4.550 0.000 0.000 0.288 27 Y C 2.757 178.565 175.900 -0.154 0.000 1.146 27 Y CA 2.069 60.208 58.100 0.064 0.000 1.164 27 Y CB -0.406 38.163 38.460 0.181 0.000 0.982 27 Y HN 0.429 nan 8.280 nan 0.000 0.515 28 E N 0.034 119.822 120.200 -0.687 0.000 2.118 28 E HA -0.216 4.134 4.350 0.000 0.000 0.195 28 E C 2.180 178.499 176.600 -0.469 0.000 0.992 28 E CA 1.750 57.719 56.400 -0.718 0.000 0.804 28 E CB -0.329 28.780 29.700 -0.984 0.000 0.741 28 E HN 0.605 nan 8.360 nan 0.000 0.458 29 I N 0.865 121.234 120.570 -0.335 0.000 2.142 29 I HA -0.278 3.892 4.170 0.000 0.000 0.240 29 I C 2.739 178.715 176.117 -0.235 0.000 1.078 29 I CA 1.416 62.602 61.300 -0.191 0.000 1.343 29 I CB -0.477 37.507 38.000 -0.027 0.000 1.046 29 I HN 0.236 nan 8.210 nan 0.000 0.405 30 S N 0.785 116.327 115.700 -0.264 0.000 2.383 30 S HA -0.256 4.214 4.470 0.000 0.000 0.227 30 S C 2.041 176.452 174.600 -0.314 0.000 1.026 30 S CA 1.288 59.325 58.200 -0.272 0.000 0.981 30 S CB -0.429 62.660 63.200 -0.186 0.000 0.818 30 S HN 0.366 nan 8.310 nan 0.000 0.472 31 K N 1.462 121.578 120.400 -0.475 0.000 2.032 31 K HA -0.146 4.174 4.320 0.000 0.000 0.209 31 K C 1.988 178.427 176.600 -0.268 0.000 1.048 31 K CA 1.675 57.695 56.287 -0.445 0.000 0.927 31 K CB -0.294 31.782 32.500 -0.708 0.000 0.712 31 K HN 0.302 nan 8.250 nan 0.000 0.441 32 N N 0.902 119.451 118.700 -0.252 0.000 2.120 32 N HA -0.125 4.615 4.740 0.000 0.000 0.188 32 N C 1.882 177.313 175.510 -0.131 0.000 1.024 32 N CA 1.284 54.236 53.050 -0.162 0.000 0.852 32 N CB -0.199 38.202 38.487 -0.142 0.000 1.003 32 N HN 0.246 nan 8.380 nan 0.000 0.424 33 I N 1.586 122.060 120.570 -0.160 0.000 2.118 33 I HA -0.329 3.841 4.170 0.000 0.000 0.241 33 I C 2.547 178.581 176.117 -0.139 0.000 1.070 33 I CA 1.443 62.652 61.300 -0.152 0.000 1.327 33 I CB -0.234 37.617 38.000 -0.249 0.000 1.034 33 I HN 0.241 nan 8.210 nan 0.000 0.405 34 R N 1.293 121.691 120.500 -0.169 0.000 2.115 34 R HA -0.080 4.260 4.340 0.000 0.000 0.230 34 R C 2.118 178.379 176.300 -0.065 0.000 1.111 34 R CA 1.408 57.438 56.100 -0.117 0.000 0.976 34 R CB -0.681 29.549 30.300 -0.116 0.000 0.870 34 R HN 0.318 nan 8.270 nan 0.000 0.445 35 I N 1.244 121.771 120.570 -0.072 0.000 2.233 35 I HA -0.159 4.011 4.170 0.000 0.000 0.243 35 I C 1.973 178.072 176.117 -0.030 0.000 1.093 35 I CA 1.388 62.661 61.300 -0.046 0.000 1.380 35 I CB -0.126 37.842 38.000 -0.052 0.000 1.067 35 I HN 0.177 nan 8.210 nan 0.000 0.413 36 K N 0.133 120.512 120.400 -0.035 0.000 2.439 36 K HA -0.062 4.258 4.320 0.000 0.000 0.197 36 K C 1.581 178.179 176.600 -0.003 0.000 1.041 36 K CA 1.485 57.761 56.287 -0.018 0.000 0.970 36 K CB -0.090 32.397 32.500 -0.022 0.000 0.773 36 K HN 0.447 nan 8.250 nan 0.000 0.479 37 T N -1.926 112.629 114.554 0.002 0.000 3.086 37 T HA 0.042 4.392 4.350 0.000 0.000 0.250 37 T C -0.186 174.527 174.700 0.021 0.000 1.074 37 T CA -0.275 61.839 62.100 0.024 0.000 0.988 37 T CB 0.018 68.926 68.868 0.067 0.000 0.988 37 T HN 0.048 nan 8.240 nan 0.000 0.530 38 D N 2.018 122.423 120.400 0.008 0.000 2.800 38 D HA -0.137 4.503 4.640 0.000 0.000 0.232 38 D C 0.366 176.673 176.300 0.011 0.000 1.137 38 D CA 1.072 55.077 54.000 0.008 0.000 0.718 38 D CB -1.346 39.461 40.800 0.011 0.000 1.084 38 D HN 0.567 nan 8.370 nan 0.000 0.432 39 E N -2.521 117.683 120.200 0.007 0.000 4.028 39 E HA -0.240 4.110 4.350 0.000 0.000 0.343 39 E C 1.586 178.204 176.600 0.031 0.000 0.700 39 E CA 0.989 57.394 56.400 0.009 0.000 1.288 39 E CB -1.578 28.127 29.700 0.009 0.000 1.677 39 E HN 0.506 nan 8.360 nan 0.000 0.424 40 L N -0.741 120.511 121.223 0.048 0.000 2.217 40 L HA -0.048 4.292 4.340 0.000 0.000 0.211 40 L C 1.029 177.988 176.870 0.148 0.000 1.107 40 L CA 1.052 55.936 54.840 0.073 0.000 0.783 40 L CB -0.008 42.085 42.059 0.058 0.000 0.919 40 L HN 0.119 nan 8.230 nan 0.000 0.442 41 Y N 0.495 120.779 120.300 -0.027 0.000 2.327 41 Y HA 0.460 5.010 4.550 0.000 0.000 0.325 41 Y C -0.647 175.232 175.900 -0.035 0.000 0.999 41 Y CA -2.133 55.947 58.100 -0.033 0.000 1.195 41 Y CB 1.247 39.679 38.460 -0.045 0.000 1.132 41 Y HN -0.218 nan 8.280 nan 0.000 0.455 42 V N 6.875 126.676 119.914 -0.189 0.000 2.384 42 V HA 0.576 4.696 4.120 0.000 0.000 0.287 42 V C -0.455 175.368 176.094 -0.452 0.000 1.020 42 V CA -0.802 61.311 62.300 -0.312 0.000 0.850 42 V CB 1.243 33.000 31.823 -0.110 0.000 0.987 42 V HN 0.817 nan 8.190 nan 0.000 0.436 43 I N 4.385 124.602 120.570 -0.589 0.000 2.428 43 I HA 0.425 4.595 4.170 0.000 0.000 0.289 43 I C 0.654 176.674 176.117 -0.161 0.000 1.019 43 I CA -0.511 60.527 61.300 -0.436 0.000 1.351 43 I CB 0.937 38.645 38.000 -0.486 0.000 1.412 43 I HN 0.777 nan 8.210 nan 0.000 0.513 44 K N 5.557 125.922 120.400 -0.058 0.000 2.382 44 K HA 0.032 4.352 4.320 0.000 0.000 0.275 44 K C 0.902 177.516 176.600 0.024 0.000 1.009 44 K CA 0.010 56.299 56.287 0.002 0.000 0.970 44 K CB 0.690 33.206 32.500 0.028 0.000 0.934 44 K HN 0.610 nan 8.250 nan 0.000 0.479 45 E N 0.607 120.863 120.200 0.094 0.000 2.097 45 E HA -0.246 4.104 4.350 0.000 0.000 0.196 45 E C 1.816 178.574 176.600 0.263 0.000 1.000 45 E CA 2.226 58.768 56.400 0.236 0.000 0.804 45 E CB 0.003 29.844 29.700 0.235 0.000 0.740 45 E HN 0.806 nan 8.360 nan 0.000 0.454 46 T N -1.370 113.268 114.554 0.140 0.000 2.746 46 T HA -0.140 4.210 4.350 0.000 0.000 0.267 46 T C 2.075 176.816 174.700 0.069 0.000 1.039 46 T CA 1.730 63.897 62.100 0.111 0.000 1.142 46 T CB -0.741 68.165 68.868 0.065 0.000 0.866 46 T HN -0.006 nan 8.240 nan 0.000 0.444 47 T N 2.432 117.002 114.554 0.026 0.000 2.684 47 T HA -0.032 4.319 4.350 0.000 0.000 0.267 47 T C 1.799 176.427 174.700 -0.120 0.000 1.036 47 T CA 1.416 63.501 62.100 -0.025 0.000 1.148 47 T CB -0.588 68.276 68.868 -0.007 0.000 0.863 47 T HN 0.226 nan 8.240 nan 0.000 0.436 48 L N 0.024 121.135 121.223 -0.186 0.000 2.027 48 L HA 0.020 4.360 4.340 0.000 0.000 0.206 48 L C 2.046 178.527 176.870 -0.649 0.000 1.074 48 L CA 1.685 56.221 54.840 -0.507 0.000 0.745 48 L CB -0.805 40.913 42.059 -0.569 0.000 0.898 48 L HN 0.284 nan 8.230 nan 0.000 0.433 49 Y N -0.652 119.567 120.300 -0.134 0.000 2.395 49 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 49 Y C 2.747 178.668 175.900 0.035 0.000 1.123 49 Y CA 1.054 59.185 58.100 0.053 0.000 1.227 49 Y CB -0.541 38.011 38.460 0.154 0.000 1.012 49 Y HN 0.387 nan 8.280 nan 0.000 0.552 50 S N -0.612 115.138 115.700 0.084 0.000 2.461 50 S HA -0.039 4.431 4.470 0.000 0.000 0.228 50 S C 2.149 176.732 174.600 -0.028 0.000 1.005 50 S CA 0.492 58.717 58.200 0.042 0.000 0.942 50 S CB -0.456 62.762 63.200 0.031 0.000 0.776 50 S HN 0.328 nan 8.310 nan 0.000 0.514 51 A N 1.557 124.291 122.820 -0.144 0.000 1.873 51 A HA 0.176 4.496 4.320 0.000 0.000 0.215 51 A C 1.879 179.361 177.584 -0.171 0.000 1.186 51 A CA 1.012 52.929 52.037 -0.199 0.000 0.616 51 A CB -1.136 17.675 19.000 -0.315 0.000 0.823 51 A HN 0.542 nan 8.150 nan 0.000 0.442 52 F N 0.302 120.128 119.950 -0.206 0.000 2.091 52 F HA -0.258 4.270 4.527 0.000 0.000 0.299 52 F C 2.911 178.614 175.800 -0.161 0.000 1.103 52 F CA 0.784 58.585 58.000 -0.331 0.000 1.228 52 F CB -0.253 38.472 39.000 -0.459 0.000 0.984 52 F HN 0.311 nan 8.300 nan 0.000 0.477 53 A N 0.336 123.248 122.820 0.154 0.000 1.865 53 A HA -0.274 4.046 4.320 0.000 0.000 0.217 53 A C 2.085 179.691 177.584 0.036 0.000 1.191 53 A CA 2.081 54.184 52.037 0.109 0.000 0.623 53 A CB -0.935 18.129 19.000 0.107 0.000 0.826 53 A HN 0.347 nan 8.150 nan 0.000 0.444 54 R N -0.378 120.123 120.500 0.002 0.000 2.083 54 R HA -0.081 4.259 4.340 0.000 0.000 0.237 54 R C 2.026 178.275 176.300 -0.084 0.000 1.137 54 R CA 1.716 57.789 56.100 -0.044 0.000 0.951 54 R CB -0.505 29.769 30.300 -0.044 0.000 0.851 54 R HN 0.517 nan 8.270 nan 0.000 0.434 55 L N 0.211 121.409 121.223 -0.042 0.000 2.083 55 L HA -0.167 4.173 4.340 0.000 0.000 0.209 55 L C 2.556 179.389 176.870 -0.060 0.000 1.083 55 L CA 1.553 56.382 54.840 -0.018 0.000 0.752 55 L CB -0.442 41.652 42.059 0.059 0.000 0.899 55 L HN 0.389 nan 8.230 nan 0.000 0.433 56 E N 0.185 120.378 120.200 -0.010 0.000 2.028 56 E HA -0.271 4.079 4.350 0.000 0.000 0.191 56 E C 2.181 178.746 176.600 -0.059 0.000 0.988 56 E CA 1.200 57.606 56.400 0.010 0.000 0.799 56 E CB 0.044 29.797 29.700 0.088 0.000 0.755 56 E HN 0.289 nan 8.360 nan 0.000 0.447 57 K N 0.771 121.132 120.400 -0.065 0.000 2.059 57 K HA -0.225 4.095 4.320 0.000 0.000 0.212 57 K C 1.690 178.182 176.600 -0.180 0.000 1.050 57 K CA 1.885 58.120 56.287 -0.088 0.000 0.927 57 K CB -0.061 32.399 32.500 -0.067 0.000 0.714 57 K HN -0.010 nan 8.250 nan 0.000 0.447 58 N N -0.231 118.276 118.700 -0.322 0.000 2.453 58 N HA -0.037 4.703 4.740 0.000 0.000 0.183 58 N C 0.724 175.830 175.510 -0.674 0.000 1.041 58 N CA 1.317 54.005 53.050 -0.604 0.000 0.900 58 N CB 0.117 37.973 38.487 -1.052 0.000 0.961 58 N HN 0.544 nan 8.380 nan 0.000 0.443 59 G N -0.582 107.977 108.800 -0.403 0.000 2.171 59 G HA2 -0.275 3.685 3.960 0.000 0.000 0.238 59 G HA3 -0.275 3.685 3.960 0.000 0.000 0.238 59 G C 0.140 175.015 174.900 -0.041 0.000 1.039 59 G CA 0.119 45.107 45.100 -0.187 0.000 0.759 59 G HN 0.324 nan 8.290 nan 0.000 0.501 60 Y N -0.495 119.798 120.300 -0.012 0.000 2.497 60 Y HA 0.441 4.991 4.550 0.000 0.000 0.265 60 Y C 1.731 177.658 175.900 0.045 0.000 1.111 60 Y CA -0.103 57.998 58.100 0.002 0.000 1.288 60 Y CB 0.253 38.672 38.460 -0.069 0.000 1.082 60 Y HN 0.695 nan 8.280 nan 0.000 0.536 61 I N -2.764 117.920 120.570 0.190 0.000 2.994 61 I HA 0.616 4.787 4.170 0.000 0.000 0.306 61 I C -1.210 175.012 176.117 0.175 0.000 1.195 61 I CA -1.351 60.060 61.300 0.184 0.000 1.001 61 I CB 2.968 41.080 38.000 0.186 0.000 1.244 61 I HN -0.359 nan 8.210 nan 0.000 0.437 62 K N 2.554 123.073 120.400 0.199 0.000 2.324 62 K HA 0.501 4.821 4.320 0.000 0.000 0.253 62 K C -0.472 176.228 176.600 0.167 0.000 0.932 62 K CA -0.685 55.703 56.287 0.168 0.000 0.799 62 K CB 2.298 34.868 32.500 0.117 0.000 1.154 62 K HN 0.840 nan 8.250 nan 0.000 0.425 63 S N 1.878 117.599 115.700 0.035 0.000 2.592 63 S HA 0.441 4.911 4.470 0.000 0.000 0.271 63 S C -0.491 173.939 174.600 -0.282 0.000 1.326 63 S CA -0.398 57.597 58.200 -0.341 0.000 1.024 63 S CB 0.183 63.126 63.200 -0.428 0.000 0.921 63 S HN 0.609 nan 8.310 nan 0.000 0.527 64 Y N -1.847 118.080 120.300 -0.622 0.000 2.705 64 Y HA 0.723 5.273 4.550 0.000 0.000 0.332 64 Y C -2.013 173.456 175.900 -0.719 0.000 1.221 64 Y CA -1.915 55.823 58.100 -0.604 0.000 1.059 64 Y CB 0.819 39.138 38.460 -0.235 0.000 1.298 64 Y HN 0.609 nan 8.280 nan 0.000 0.459 65 Y N 1.056 121.469 120.300 0.189 0.000 2.361 65 Y HA 0.647 5.197 4.550 0.000 0.000 0.337 65 Y C 0.747 176.760 175.900 0.189 0.000 0.965 65 Y CA -0.967 57.188 58.100 0.091 0.000 1.091 65 Y CB 2.130 40.611 38.460 0.034 0.000 1.182 65 Y HN 1.033 nan 8.280 nan 0.000 0.450 66 G N 1.825 110.846 108.800 0.368 0.000 2.611 66 G HA2 0.224 4.184 3.960 0.000 0.000 0.273 66 G HA3 0.224 4.184 3.960 0.000 0.000 0.273 66 G C -0.519 174.484 174.900 0.172 0.000 1.305 66 G CA -0.776 44.507 45.100 0.304 0.000 1.010 66 G HN 0.699 nan 8.290 nan 0.000 0.509 67 E N -0.269 119.998 120.200 0.111 0.000 2.398 67 E HA 0.148 4.499 4.350 0.000 0.000 0.263 67 E C -0.201 176.420 176.600 0.035 0.000 1.046 67 E CA -0.128 56.308 56.400 0.061 0.000 0.908 67 E CB 1.185 30.908 29.700 0.039 0.000 0.963 67 E HN 0.496 nan 8.360 nan 0.000 0.431 68 E N 0.975 121.184 120.200 0.015 0.000 2.376 68 E HA 0.072 4.422 4.350 0.000 0.000 0.266 68 E C -0.571 176.024 176.600 -0.009 0.000 1.009 68 E CA 0.512 56.907 56.400 -0.007 0.000 0.902 68 E CB 0.832 30.522 29.700 -0.016 0.000 0.972 68 E HN 0.397 nan 8.360 nan 0.000 0.439 74 R N 1.426 121.874 120.500 -0.088 0.000 2.390 74 R HA 0.306 4.646 4.340 0.000 0.000 0.291 74 R C -0.748 175.364 176.300 -0.313 0.000 1.070 74 R CA 0.042 55.968 56.100 -0.290 0.000 1.014 74 R CB 1.097 31.045 30.300 -0.586 0.000 1.007 74 R HN 0.402 nan 8.270 nan 0.000 0.466 75 T N 4.808 119.141 114.554 -0.368 0.000 2.743 75 T HA 0.239 4.589 4.350 0.000 0.000 0.293 75 T C -0.953 173.202 174.700 -0.907 0.000 0.945 75 T CA 0.009 61.790 62.100 -0.533 0.000 1.030 75 T CB 0.102 68.740 68.868 -0.384 0.000 0.912 75 T HN 0.375 nan 8.240 nan 0.000 0.483 76 Y N 1.652 121.376 120.300 -0.959 0.000 2.419 76 Y HA 0.560 5.110 4.550 0.000 0.000 0.328 76 Y C -0.256 174.922 175.900 -1.204 0.000 1.162 76 Y CA -1.026 56.481 58.100 -0.989 0.000 1.174 76 Y CB 1.218 38.910 38.460 -1.280 0.000 1.228 76 Y HN 0.553 nan 8.280 nan 0.000 0.473 77 Y N 0.605 120.767 120.300 -0.230 0.000 2.485 77 Y HA 0.618 5.168 4.550 0.000 0.000 0.345 77 Y C -0.237 175.719 175.900 0.093 0.000 0.998 77 Y CA -1.268 56.767 58.100 -0.108 0.000 1.059 77 Y CB 1.961 40.325 38.460 -0.160 0.000 1.234 77 Y HN 0.417 nan 8.280 nan 0.000 0.461 78 R N 2.929 123.620 120.500 0.319 0.000 2.621 78 R HA 0.580 4.920 4.340 0.000 0.000 0.292 78 R C -1.364 175.051 176.300 0.192 0.000 0.969 78 R CA -0.784 55.471 56.100 0.257 0.000 0.887 78 R CB 1.488 31.939 30.300 0.251 0.000 1.180 78 R HN 0.923 nan 8.270 nan 0.000 0.450 79 I N 3.795 124.450 120.570 0.140 0.000 2.634 79 I HA 0.092 4.262 4.170 0.000 0.000 0.284 79 I C 0.165 176.345 176.117 0.106 0.000 1.124 79 I CA 0.197 61.568 61.300 0.118 0.000 1.417 79 I CB 1.129 39.171 38.000 0.069 0.000 1.396 79 I HN 0.849 nan 8.210 nan 0.000 0.571 80 T N 3.728 118.358 114.554 0.126 0.000 2.918 80 T HA 0.412 4.762 4.350 0.000 0.000 0.283 80 T C -1.860 172.903 174.700 0.106 0.000 1.001 80 T CA -1.670 60.498 62.100 0.113 0.000 1.041 80 T CB 1.397 70.343 68.868 0.130 0.000 1.028 80 T HN 0.392 nan 8.240 nan 0.000 0.511 81 P HA -0.121 nan 4.420 nan 0.000 0.217 81 P C 1.460 178.823 177.300 0.105 0.000 1.151 81 P CA 0.978 64.126 63.100 0.080 0.000 0.849 81 P CB 0.104 31.844 31.700 0.066 0.000 0.787 82 E N -1.129 119.157 120.200 0.144 0.000 2.208 82 E HA -0.023 4.327 4.350 0.000 0.000 0.193 82 E C 2.201 178.925 176.600 0.207 0.000 0.988 82 E CA 1.231 57.753 56.400 0.203 0.000 0.828 82 E CB -1.014 28.840 29.700 0.256 0.000 0.763 82 E HN 0.268 nan 8.360 nan 0.000 0.478 83 G N 0.486 109.407 108.800 0.201 0.000 2.430 83 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 83 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 83 G C 1.713 176.659 174.900 0.076 0.000 1.146 83 G CA 0.009 45.158 45.100 0.081 0.000 0.793 83 G HN 0.179 nan 8.290 nan 0.000 0.537 84 I N 1.143 121.769 120.570 0.093 0.000 2.315 84 I HA -0.026 4.144 4.170 0.000 0.000 0.248 84 I C 3.317 179.519 176.117 0.141 0.000 1.117 84 I CA 1.578 62.938 61.300 0.101 0.000 1.404 84 I CB 0.029 38.066 38.000 0.062 0.000 1.071 84 I HN 0.250 nan 8.210 nan 0.000 0.419 85 K N 0.085 120.544 120.400 0.099 0.000 2.103 85 K HA -0.226 4.094 4.320 0.000 0.000 0.204 85 K C 1.972 178.601 176.600 0.049 0.000 1.052 85 K CA 1.537 57.871 56.287 0.078 0.000 0.945 85 K CB -1.573 30.974 32.500 0.079 0.000 0.722 85 K HN 0.514 nan 8.250 nan 0.000 0.443 86 Y N -0.618 119.584 120.300 -0.162 0.000 2.181 86 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 86 Y C 2.321 178.137 175.900 -0.139 0.000 1.146 86 Y CA 2.159 60.092 58.100 -0.280 0.000 1.164 86 Y CB -0.273 37.695 38.460 -0.821 0.000 0.982 86 Y HN 0.424 nan 8.280 nan 0.000 0.515 87 Y N 1.300 121.514 120.300 -0.144 0.000 2.128 87 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 87 Y C 2.206 178.027 175.900 -0.131 0.000 1.154 87 Y CA 2.229 60.244 58.100 -0.141 0.000 1.149 87 Y CB -0.358 38.089 38.460 -0.023 0.000 0.976 87 Y HN 0.033 nan 8.280 nan 0.000 0.505 88 K N -0.087 120.283 120.400 -0.050 0.000 2.097 88 K HA -0.230 4.090 4.320 0.000 0.000 0.205 88 K C 2.248 178.751 176.600 -0.161 0.000 1.050 88 K CA 1.473 57.700 56.287 -0.100 0.000 0.938 88 K CB -0.255 32.269 32.500 0.041 0.000 0.718 88 K HN 0.492 nan 8.250 nan 0.000 0.442 89 Q N 1.228 120.930 119.800 -0.163 0.000 2.050 89 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 89 Q C 1.822 177.698 176.000 -0.208 0.000 0.980 89 Q CA 1.435 57.142 55.803 -0.160 0.000 0.840 89 Q CB 0.213 28.862 28.738 -0.149 0.000 0.898 89 Q HN 0.094 nan 8.270 nan 0.000 0.424 90 K N 0.072 120.257 120.400 -0.358 0.000 2.148 90 K HA -0.109 4.211 4.320 0.000 0.000 0.204 90 K C 2.196 178.742 176.600 -0.091 0.000 1.050 90 K CA 0.788 56.906 56.287 -0.281 0.000 0.942 90 K CB -0.581 31.622 32.500 -0.496 0.000 0.724 90 K HN 0.332 nan 8.250 nan 0.000 0.446 91 C N 1.788 120.929 119.300 -0.264 0.000 2.436 91 C HA -0.108 4.353 4.460 0.000 0.000 0.277 91 C C 2.375 177.354 174.990 -0.020 0.000 1.241 91 C CA 1.141 60.055 59.018 -0.173 0.000 1.721 91 C CB -0.590 26.944 27.740 -0.343 0.000 2.043 91 C HN 0.494 nan 8.230 nan 0.000 0.472 92 E N 0.133 120.299 120.200 -0.057 0.000 2.085 92 E HA -0.269 4.081 4.350 0.000 0.000 0.194 92 E C 2.172 178.773 176.600 0.001 0.000 0.994 92 E CA 1.680 58.061 56.400 -0.031 0.000 0.801 92 E CB -0.299 29.377 29.700 -0.040 0.000 0.743 92 E HN 0.745 nan 8.360 nan 0.000 0.453 93 E N 0.318 120.537 120.200 0.031 0.000 2.077 93 E HA -0.212 4.138 4.350 0.000 0.000 0.193 93 E C 1.782 178.497 176.600 0.191 0.000 0.989 93 E CA 1.029 57.482 56.400 0.088 0.000 0.800 93 E CB -0.210 29.538 29.700 0.079 0.000 0.746 93 E HN 0.485 nan 8.360 nan 0.000 0.452 94 W N 1.260 122.573 121.300 0.021 0.000 2.363 94 W HA -0.206 4.454 4.660 -0.000 0.000 0.296 94 W C 1.695 178.153 176.519 -0.101 0.000 1.212 94 W CA 1.313 58.606 57.345 -0.085 0.000 1.260 94 W CB 0.117 29.398 29.460 -0.298 0.000 1.131 94 W HN 0.127 nan 8.180 nan 0.000 0.530 95 E N 0.723 120.805 120.200 -0.196 0.000 2.051 95 E HA -0.211 4.139 4.350 0.000 0.000 0.192 95 E C 2.246 178.693 176.600 -0.255 0.000 0.991 95 E CA 1.439 57.655 56.400 -0.308 0.000 0.799 95 E CB -0.815 28.793 29.700 -0.154 0.000 0.748 95 E HN 0.072 nan 8.360 nan 0.000 0.449 96 L N 0.619 121.762 121.223 -0.133 0.000 2.012 96 L HA -0.169 4.171 4.340 0.000 0.000 0.210 96 L C 2.246 179.057 176.870 -0.098 0.000 1.073 96 L CA 2.038 56.823 54.840 -0.092 0.000 0.748 96 L CB -1.723 40.314 42.059 -0.036 0.000 0.891 96 L HN 0.251 nan 8.230 nan 0.000 0.431 97 T N -0.290 114.220 114.554 -0.073 0.000 2.635 97 T HA -0.240 4.111 4.350 0.000 0.000 0.267 97 T C 1.972 176.550 174.700 -0.202 0.000 1.040 97 T CA 1.425 63.496 62.100 -0.047 0.000 1.156 97 T CB -0.104 68.842 68.868 0.131 0.000 0.863 97 T HN 0.269 nan 8.240 nan 0.000 0.430 98 K N 0.811 120.906 120.400 -0.508 0.000 2.020 98 K HA -0.174 4.146 4.320 0.000 0.000 0.212 98 K C 2.469 178.893 176.600 -0.294 0.000 1.050 98 K CA 1.463 57.414 56.287 -0.560 0.000 0.929 98 K CB -0.218 31.765 32.500 -0.861 0.000 0.714 98 K HN 0.244 nan 8.250 nan 0.000 0.443 99 K N 0.852 121.105 120.400 -0.246 0.000 2.044 99 K HA -0.170 4.150 4.320 0.000 0.000 0.210 99 K C 2.028 178.559 176.600 -0.114 0.000 1.049 99 K CA 1.444 57.633 56.287 -0.164 0.000 0.927 99 K CB -0.050 32.368 32.500 -0.136 0.000 0.713 99 K HN -0.048 nan 8.250 nan 0.000 0.443 100 V N 1.428 121.304 119.914 -0.064 0.000 2.287 100 V HA -0.275 3.845 4.120 0.000 0.000 0.248 100 V C 2.215 178.375 176.094 0.111 0.000 1.053 100 V CA 1.915 64.238 62.300 0.038 0.000 1.027 100 V CB -0.307 31.561 31.823 0.075 0.000 0.646 100 V HN 0.328 nan 8.190 nan 0.000 0.447 101 I N 0.094 120.698 120.570 0.057 0.000 2.406 101 I HA -0.115 4.055 4.170 0.000 0.000 0.249 101 I C 2.177 178.331 176.117 0.061 0.000 1.122 101 I CA 0.876 62.249 61.300 0.121 0.000 1.431 101 I CB -0.559 37.478 38.000 0.062 0.000 1.087 101 I HN 0.309 nan 8.210 nan 0.000 0.424 102 N N 1.344 120.014 118.700 -0.049 0.000 2.258 102 N HA -0.168 4.572 4.740 0.000 0.000 0.187 102 N C 1.663 177.093 175.510 -0.133 0.000 1.012 102 N CA 0.970 53.969 53.050 -0.084 0.000 0.870 102 N CB -0.256 38.159 38.487 -0.121 0.000 0.977 102 N HN 0.272 nan 8.380 nan 0.000 0.434 103 K N -0.093 120.166 120.400 -0.235 0.000 2.147 103 K HA -0.034 4.287 4.320 0.000 0.000 0.205 103 K C 1.473 177.730 176.600 -0.572 0.000 1.049 103 K CA 0.966 56.953 56.287 -0.500 0.000 0.936 103 K CB -0.256 31.740 32.500 -0.840 0.000 0.722 103 K HN 0.297 nan 8.250 nan 0.000 0.446 104 F N -0.383 119.547 119.950 -0.033 0.000 2.553 104 F HA 0.079 4.606 4.527 0.000 0.000 0.282 104 F C 0.941 176.728 175.800 -0.021 0.000 1.089 104 F CA -0.178 57.807 58.000 -0.024 0.000 1.411 104 F CB 0.195 39.183 39.000 -0.020 0.000 1.125 104 F HN -0.396 nan 8.300 nan 0.000 0.610 105 V N 2.685 122.690 119.914 0.152 0.000 2.270 105 V HA 0.285 4.405 4.120 0.000 0.000 0.263 105 V C -0.099 176.013 176.094 0.029 0.000 1.066 105 V CA -0.685 61.665 62.300 0.084 0.000 0.857 105 V CB -0.106 31.764 31.823 0.078 0.000 1.099 105 V HN 0.103 nan 8.190 nan 0.000 0.476 106 K N 0.000 120.411 120.400 0.019 0.000 2.780 106 K HA 0.000 4.320 4.320 0.000 0.000 0.191 106 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 106 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543