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 3exy_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALMITDECIN CDGCEPECPN GAISQGDETY VIEPSLCTEC VGHYETSQCV DATA SEQUENCE EVCPVDCIIK DPSHEETEDE LRAKYERITG E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 L N 1.360 122.604 121.223 0.035 0.000 2.431 2 L HA 0.824 5.163 4.340 -0.001 0.000 0.260 2 L C 0.403 177.293 176.870 0.034 0.000 1.098 2 L CA -0.633 54.227 54.840 0.034 0.000 0.800 2 L CB 1.264 43.337 42.059 0.023 0.000 1.210 2 L HN 0.947 nan 8.230 nan 0.000 0.465 3 M N 0.293 119.915 119.600 0.037 0.000 2.572 3 M HA 0.595 5.074 4.480 -0.001 0.000 0.299 3 M C -1.377 174.943 176.300 0.033 0.000 1.205 3 M CA -0.654 54.669 55.300 0.039 0.000 0.876 3 M CB 2.545 35.176 32.600 0.052 0.000 1.728 3 M HN 0.296 nan 8.290 nan 0.000 0.458 4 I N 2.415 123.008 120.570 0.038 0.000 2.336 4 I HA 0.339 4.508 4.170 -0.001 0.000 0.292 4 I C 0.669 176.809 176.117 0.039 0.000 0.991 4 I CA -0.505 60.819 61.300 0.041 0.000 1.227 4 I CB 2.043 40.080 38.000 0.062 0.000 1.366 4 I HN 0.919 nan 8.210 nan 0.000 0.466 5 T N 0.402 114.975 114.554 0.031 0.000 2.824 5 T HA 0.135 4.484 4.350 -0.001 0.000 0.277 5 T C 0.851 175.569 174.700 0.029 0.000 0.975 5 T CA -0.674 61.443 62.100 0.028 0.000 0.966 5 T CB 0.984 69.865 68.868 0.021 0.000 1.054 5 T HN 0.488 nan 8.240 nan 0.000 0.533 6 D N 0.198 120.612 120.400 0.024 0.000 2.354 6 D HA -0.082 4.557 4.640 -0.001 0.000 0.216 6 D C 1.546 177.859 176.300 0.022 0.000 0.970 6 D CA 0.948 54.961 54.000 0.022 0.000 0.905 6 D CB 0.048 40.858 40.800 0.017 0.000 0.903 6 D HN 0.728 nan 8.370 nan 0.000 0.508 7 E N -0.034 120.178 120.200 0.021 0.000 2.481 7 E HA -0.025 4.325 4.350 -0.001 0.000 0.195 7 E C 0.830 177.443 176.600 0.023 0.000 1.047 7 E CA -0.301 56.110 56.400 0.018 0.000 0.867 7 E CB 0.212 29.919 29.700 0.012 0.000 0.858 7 E HN 0.141 nan 8.360 nan 0.000 0.513 8 C N 1.541 120.861 119.300 0.033 0.000 2.563 8 C HA -0.028 4.432 4.460 -0.001 0.000 0.411 8 C C 1.680 176.700 174.990 0.050 0.000 1.386 8 C CA -0.217 58.829 59.018 0.046 0.000 1.703 8 C CB -0.628 27.161 27.740 0.081 0.000 2.596 8 C HN 0.505 nan 8.230 nan 0.000 0.605 9 I N 2.412 123.007 120.570 0.043 0.000 3.904 9 I HA 0.295 4.464 4.170 -0.001 0.000 0.333 9 I C 0.721 176.877 176.117 0.066 0.000 1.361 9 I CA 0.003 61.328 61.300 0.040 0.000 1.116 9 I CB -0.646 37.365 38.000 0.019 0.000 1.028 9 I HN 0.753 nan 8.210 nan 0.000 0.398 10 N N 1.756 120.530 118.700 0.122 0.000 2.740 10 N HA -0.200 4.540 4.740 -0.001 0.000 0.248 10 N C 1.167 176.760 175.510 0.137 0.000 1.062 10 N CA 1.112 54.302 53.050 0.234 0.000 0.704 10 N CB -1.466 37.128 38.487 0.180 0.000 0.968 10 N HN 0.871 nan 8.380 nan 0.000 0.547 11 C N -1.674 117.629 119.300 0.005 0.000 2.562 11 C HA 0.123 4.583 4.460 -0.001 0.000 0.266 11 C C 1.079 176.014 174.990 -0.091 0.000 1.382 11 C CA 0.466 59.463 59.018 -0.035 0.000 1.742 11 C CB -0.090 27.616 27.740 -0.055 0.000 1.812 11 C HN 0.530 nan 8.230 nan 0.000 0.559 12 D N -0.238 120.017 120.400 -0.242 0.000 2.946 12 D HA -0.146 4.493 4.640 -0.001 0.000 0.202 12 D C 1.290 177.401 176.300 -0.315 0.000 1.068 12 D CA 1.512 55.314 54.000 -0.329 0.000 1.011 12 D CB -1.852 38.930 40.800 -0.030 0.000 1.105 12 D HN 0.678 nan 8.370 nan 0.000 0.425 13 G N 0.308 108.945 108.800 -0.272 0.000 2.511 13 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.217 13 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.217 13 G C 1.783 176.569 174.900 -0.189 0.000 1.133 13 G CA 1.188 46.181 45.100 -0.179 0.000 0.792 13 G HN 0.592 nan 8.290 nan 0.000 0.539 14 C N -0.793 118.352 119.300 -0.259 0.000 2.512 14 C HA 0.299 4.758 4.460 -0.001 0.000 0.276 14 C C 2.263 177.160 174.990 -0.156 0.000 1.368 14 C CA 0.632 59.536 59.018 -0.191 0.000 1.755 14 C CB -0.486 27.149 27.740 -0.176 0.000 2.008 14 C HN 0.497 nan 8.230 nan 0.000 0.511 15 E N 2.611 122.697 120.200 -0.191 0.000 2.070 15 E HA -0.184 4.166 4.350 -0.001 0.000 0.197 15 E C -0.531 176.044 176.600 -0.043 0.000 1.004 15 E CA 2.013 58.375 56.400 -0.063 0.000 0.805 15 E CB -0.614 29.102 29.700 0.028 0.000 0.744 15 E HN 0.540 nan 8.360 nan 0.000 0.451 16 P HA -0.050 nan 4.420 nan 0.000 0.236 16 P C 0.402 177.669 177.300 -0.055 0.000 1.177 16 P CA 0.774 63.850 63.100 -0.040 0.000 0.773 16 P CB 0.157 31.835 31.700 -0.038 0.000 0.878 17 E N -0.958 119.193 120.200 -0.081 0.000 2.435 17 E HA -0.017 4.332 4.350 -0.001 0.000 0.195 17 E C 0.452 176.988 176.600 -0.107 0.000 1.029 17 E CA 0.078 56.411 56.400 -0.111 0.000 0.865 17 E CB -0.631 28.985 29.700 -0.141 0.000 0.833 17 E HN 0.165 nan 8.360 nan 0.000 0.510 18 C N 4.073 123.332 119.300 -0.069 0.000 2.464 18 C HA 0.200 4.659 4.460 -0.001 0.000 0.370 18 C C -0.854 174.103 174.990 -0.055 0.000 1.267 18 C CA -1.706 57.281 59.018 -0.052 0.000 1.781 18 C CB 0.174 27.899 27.740 -0.025 0.000 2.431 18 C HN 0.148 nan 8.230 nan 0.000 0.556 19 P HA -0.055 nan 4.420 nan 0.000 0.226 19 P C 0.361 177.568 177.300 -0.155 0.000 1.153 19 P CA 1.440 64.416 63.100 -0.206 0.000 0.777 19 P CB 0.001 31.330 31.700 -0.619 0.000 0.794 20 N N -1.176 117.492 118.700 -0.052 0.000 2.205 20 N HA 0.243 4.983 4.740 -0.001 0.000 0.201 20 N C 0.887 176.403 175.510 0.010 0.000 1.128 20 N CA 0.443 53.500 53.050 0.012 0.000 0.867 20 N CB 0.208 38.734 38.487 0.065 0.000 0.996 20 N HN 0.020 nan 8.380 nan 0.000 0.503 21 G N 0.943 109.743 108.800 0.000 0.000 2.198 21 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.260 21 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.260 21 G C 0.833 175.743 174.900 0.016 0.000 1.025 21 G CA 0.373 45.478 45.100 0.009 0.000 0.769 21 G HN 0.447 nan 8.290 nan 0.000 0.507 22 A N -1.000 121.829 122.820 0.016 0.000 2.208 22 A HA 0.598 4.917 4.320 -0.001 0.000 0.209 22 A C 1.073 178.673 177.584 0.027 0.000 1.161 22 A CA 0.726 52.773 52.037 0.016 0.000 0.782 22 A CB 0.130 19.139 19.000 0.014 0.000 0.816 22 A HN 0.702 nan 8.150 nan 0.000 0.477 23 I N 0.922 121.518 120.570 0.043 0.000 2.404 23 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 23 I C 0.091 176.285 176.117 0.128 0.000 0.992 23 I CA -0.316 61.037 61.300 0.088 0.000 1.149 23 I CB 2.052 40.099 38.000 0.079 0.000 1.315 23 I HN 0.259 nan 8.210 nan 0.000 0.446 24 S N 4.300 120.086 115.700 0.143 0.000 2.651 24 S HA 0.495 4.965 4.470 -0.001 0.000 0.279 24 S C -0.962 173.583 174.600 -0.091 0.000 1.148 24 S CA -0.921 57.330 58.200 0.084 0.000 0.837 24 S CB 1.889 65.094 63.200 0.009 0.000 1.138 24 S HN 0.439 nan 8.310 nan 0.000 0.478 25 Q N 0.619 120.214 119.800 -0.341 0.000 2.304 25 Q HA 0.644 4.984 4.340 -0.001 0.000 0.260 25 Q C 0.198 175.980 176.000 -0.364 0.000 0.965 25 Q CA 0.459 55.810 55.803 -0.753 0.000 0.898 25 Q CB 0.693 29.063 28.738 -0.615 0.000 1.196 25 Q HN 0.980 nan 8.270 nan 0.000 0.402 26 G N 2.390 110.996 108.800 -0.324 0.000 2.753 26 G HA2 0.262 4.221 3.960 -0.001 0.000 0.285 26 G HA3 0.262 4.221 3.960 -0.001 0.000 0.285 26 G C -0.199 174.621 174.900 -0.134 0.000 1.344 26 G CA -0.507 44.499 45.100 -0.158 0.000 1.050 26 G HN 0.625 nan 8.290 nan 0.000 0.532 27 D N -0.672 119.681 120.400 -0.078 0.000 2.117 27 D HA -0.019 4.620 4.640 -0.001 0.000 0.198 27 D C 1.712 177.984 176.300 -0.048 0.000 0.982 27 D CA 1.333 55.300 54.000 -0.056 0.000 0.828 27 D CB 0.414 41.193 40.800 -0.035 0.000 0.967 27 D HN 0.580 nan 8.370 nan 0.000 0.464 28 E N -1.273 118.904 120.200 -0.038 0.000 2.508 28 E HA 0.107 4.456 4.350 -0.001 0.000 0.217 28 E C 0.135 176.729 176.600 -0.010 0.000 0.896 28 E CA 0.162 56.551 56.400 -0.020 0.000 1.118 28 E CB 1.282 30.979 29.700 -0.006 0.000 1.133 28 E HN 0.255 nan 8.360 nan 0.000 0.526 29 T N -2.786 111.757 114.554 -0.018 0.000 2.812 29 T HA 0.379 4.729 4.350 -0.001 0.000 0.294 29 T C -0.594 174.090 174.700 -0.026 0.000 1.159 29 T CA -0.812 61.304 62.100 0.026 0.000 1.008 29 T CB 0.786 69.692 68.868 0.064 0.000 1.289 29 T HN -0.132 nan 8.240 nan 0.000 0.514 30 Y N -0.232 120.066 120.300 -0.004 0.000 2.426 30 Y HA 0.497 5.047 4.550 0.000 0.000 0.344 30 Y C 0.705 176.602 175.900 -0.005 0.000 1.256 30 Y CA 0.250 58.347 58.100 -0.006 0.000 1.451 30 Y CB 0.784 39.239 38.460 -0.008 0.000 1.342 30 Y HN 0.645 nan 8.280 nan 0.000 0.600 31 V N 4.106 124.094 119.914 0.123 0.000 2.971 31 V HA 0.518 4.638 4.120 -0.001 0.000 0.309 31 V C -1.015 175.119 176.094 0.066 0.000 1.130 31 V CA -0.975 61.365 62.300 0.066 0.000 0.964 31 V CB 1.776 33.608 31.823 0.016 0.000 1.029 31 V HN 0.623 nan 8.190 nan 0.000 0.427 32 I N 4.032 124.628 120.570 0.043 0.000 2.365 32 I HA 0.401 4.571 4.170 -0.001 0.000 0.291 32 I C -0.073 176.040 176.117 -0.006 0.000 1.004 32 I CA -0.383 60.930 61.300 0.022 0.000 1.311 32 I CB 1.595 39.604 38.000 0.015 0.000 1.401 32 I HN 0.724 nan 8.210 nan 0.000 0.491 33 E N 10.272 130.464 120.200 -0.014 0.000 2.104 33 E HA 0.148 4.497 4.350 -0.001 0.000 0.278 33 E C -1.838 174.714 176.600 -0.079 0.000 1.127 33 E CA -2.283 54.093 56.400 -0.039 0.000 0.897 33 E CB 0.736 30.423 29.700 -0.023 0.000 1.043 33 E HN 0.246 nan 8.360 nan 0.000 0.410 34 P HA -0.100 nan 4.420 nan 0.000 0.220 34 P C 0.660 177.855 177.300 -0.175 0.000 1.148 34 P CA 0.761 63.709 63.100 -0.252 0.000 0.803 34 P CB 0.344 31.632 31.700 -0.687 0.000 0.782 35 S N -0.467 115.155 115.700 -0.130 0.000 2.507 35 S HA 0.026 4.495 4.470 -0.001 0.000 0.235 35 S C 1.645 176.232 174.600 -0.022 0.000 0.988 35 S CA 0.730 58.894 58.200 -0.060 0.000 0.944 35 S CB -0.618 62.560 63.200 -0.037 0.000 0.762 35 S HN 0.193 nan 8.310 nan 0.000 0.526 36 L N -0.119 121.092 121.223 -0.019 0.000 2.693 36 L HA 0.287 4.626 4.340 -0.001 0.000 0.235 36 L C 0.546 177.433 176.870 0.028 0.000 1.127 36 L CA -0.239 54.608 54.840 0.012 0.000 0.914 36 L CB 0.515 42.581 42.059 0.010 0.000 1.193 36 L HN 0.251 nan 8.230 nan 0.000 0.502 37 C N 1.310 120.616 119.300 0.009 0.000 2.281 37 C HA 0.282 4.741 4.460 -0.001 0.000 0.336 37 C C 1.888 176.908 174.990 0.050 0.000 1.217 37 C CA -0.207 58.827 59.018 0.028 0.000 1.730 37 C CB -0.172 27.571 27.740 0.006 0.000 2.338 37 C HN 0.513 nan 8.230 nan 0.000 0.521 38 T N 0.744 115.352 114.554 0.090 0.000 3.144 38 T HA 0.186 4.535 4.350 -0.001 0.000 0.249 38 T C 0.599 175.352 174.700 0.087 0.000 1.089 38 T CA 0.302 62.468 62.100 0.109 0.000 0.989 38 T CB -0.452 68.527 68.868 0.186 0.000 0.992 38 T HN 0.900 nan 8.240 nan 0.000 0.540 39 E N -0.841 119.402 120.200 0.071 0.000 2.660 39 E HA -0.266 4.084 4.350 -0.001 0.000 0.260 39 E C 0.452 177.097 176.600 0.076 0.000 1.122 39 E CA 0.205 56.640 56.400 0.058 0.000 0.755 39 E CB -2.571 27.156 29.700 0.045 0.000 1.345 39 E HN 0.700 nan 8.360 nan 0.000 0.421 40 C N -1.893 117.477 119.300 0.118 0.000 4.473 40 C HA -0.202 4.258 4.460 -0.001 0.000 0.272 40 C C 1.338 176.411 174.990 0.138 0.000 1.434 40 C CA 0.542 59.673 59.018 0.189 0.000 1.761 40 C CB -2.591 25.269 27.740 0.201 0.000 1.564 40 C HN 0.742 nan 8.230 nan 0.000 0.725 41 V N 0.358 120.306 119.914 0.057 0.000 2.715 41 V HA 0.572 4.691 4.120 -0.001 0.000 0.299 41 V C 1.253 177.182 176.094 -0.275 0.000 1.054 41 V CA 1.672 63.934 62.300 -0.064 0.000 1.077 41 V CB 1.322 33.114 31.823 -0.052 0.000 0.972 41 V HN 2.035 nan 8.190 nan 0.000 0.484 42 G N 3.809 112.279 108.800 -0.549 0.000 2.254 42 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.225 42 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.225 42 G C 0.518 174.819 174.900 -0.999 0.000 1.003 42 G CA 0.844 45.136 45.100 -1.346 0.000 0.622 42 G HN 1.044 nan 8.290 nan 0.000 0.507 43 H N -1.705 117.129 119.070 -0.392 0.000 2.426 43 H HA 0.514 5.069 4.556 -0.001 0.000 0.286 43 H C 0.273 175.224 175.328 -0.629 0.000 0.990 43 H CA 0.859 56.679 56.048 -0.380 0.000 1.237 43 H CB 0.597 30.278 29.762 -0.135 0.000 1.466 43 H HN 0.408 nan 8.280 nan 0.000 0.525 44 Y N 0.099 120.431 120.300 0.054 0.000 2.553 44 Y HA 0.132 4.681 4.550 -0.001 0.000 0.347 44 Y C 0.791 176.682 175.900 -0.014 0.000 1.019 44 Y CA -1.018 57.092 58.100 0.017 0.000 1.032 44 Y CB 1.501 39.977 38.460 0.027 0.000 1.284 44 Y HN 0.142 nan 8.280 nan 0.000 0.466 45 E N -0.672 119.615 120.200 0.145 0.000 2.347 45 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 45 E C 0.187 176.826 176.600 0.065 0.000 1.008 45 E CA 0.929 57.368 56.400 0.065 0.000 0.852 45 E CB 0.461 30.187 29.700 0.044 0.000 0.783 45 E HN 0.388 nan 8.360 nan 0.000 0.505 46 T N -0.170 114.440 114.554 0.093 0.000 2.868 46 T HA 0.203 4.553 4.350 -0.001 0.000 0.306 46 T C -1.201 173.521 174.700 0.037 0.000 1.224 46 T CA -0.570 61.559 62.100 0.048 0.000 1.012 46 T CB 1.896 70.778 68.868 0.023 0.000 1.221 46 T HN 0.091 nan 8.240 nan 0.000 0.499 47 S N 2.370 118.077 115.700 0.012 0.000 2.546 47 S HA 0.053 4.523 4.470 -0.001 0.000 0.290 47 S C 1.268 175.826 174.600 -0.071 0.000 1.262 47 S CA -0.059 58.136 58.200 -0.009 0.000 1.083 47 S CB 0.472 63.669 63.200 -0.006 0.000 0.859 47 S HN 0.640 nan 8.310 nan 0.000 0.495 48 Q N 3.200 122.920 119.800 -0.133 0.000 2.245 48 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 48 Q C 2.473 178.386 176.000 -0.145 0.000 0.955 48 Q CA 1.497 57.166 55.803 -0.222 0.000 0.870 48 Q CB -0.962 27.542 28.738 -0.389 0.000 0.945 48 Q HN 1.035 nan 8.270 nan 0.000 0.461 49 C N -1.635 117.604 119.300 -0.102 0.000 2.440 49 C HA 0.046 4.505 4.460 -0.001 0.000 0.278 49 C C 2.605 177.552 174.990 -0.072 0.000 1.295 49 C CA -0.017 58.950 59.018 -0.086 0.000 1.738 49 C CB -1.261 26.440 27.740 -0.064 0.000 1.987 49 C HN 0.146 nan 8.230 nan 0.000 0.492 50 V N 1.734 121.615 119.914 -0.055 0.000 2.332 50 V HA -0.183 3.936 4.120 -0.001 0.000 0.248 50 V C 2.974 179.038 176.094 -0.050 0.000 1.055 50 V CA 2.295 64.570 62.300 -0.042 0.000 1.038 50 V CB -0.727 31.080 31.823 -0.027 0.000 0.651 50 V HN 0.498 nan 8.190 nan 0.000 0.450 51 E N 0.279 120.440 120.200 -0.065 0.000 2.153 51 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 51 E C 2.088 178.648 176.600 -0.066 0.000 0.988 51 E CA 1.710 58.071 56.400 -0.065 0.000 0.811 51 E CB -0.294 29.355 29.700 -0.084 0.000 0.746 51 E HN 0.698 nan 8.360 nan 0.000 0.466 52 V N -2.052 117.815 119.914 -0.078 0.000 3.644 52 V HA 0.196 4.315 4.120 -0.001 0.000 0.267 52 V C 1.224 177.277 176.094 -0.069 0.000 1.277 52 V CA -0.455 61.800 62.300 -0.075 0.000 1.096 52 V CB -0.473 31.296 31.823 -0.090 0.000 0.828 52 V HN 0.101 nan 8.190 nan 0.000 0.446 53 C N 4.888 124.148 119.300 -0.065 0.000 2.651 53 C HA 0.391 4.850 4.460 -0.001 0.000 0.410 53 C C 0.277 175.240 174.990 -0.045 0.000 1.372 53 C CA -0.595 58.387 59.018 -0.060 0.000 1.707 53 C CB 0.550 28.260 27.740 -0.050 0.000 2.501 53 C HN 0.553 nan 8.230 nan 0.000 0.598 54 P HA -0.051 nan 4.420 nan 0.000 0.229 54 P C 0.682 177.969 177.300 -0.022 0.000 1.160 54 P CA 1.505 64.586 63.100 -0.031 0.000 0.777 54 P CB -0.129 31.552 31.700 -0.031 0.000 0.814 55 V N -5.283 114.619 119.914 -0.020 0.000 3.252 55 V HA 0.339 4.459 4.120 -0.001 0.000 0.320 55 V C -0.342 175.746 176.094 -0.010 0.000 1.459 55 V CA -0.382 61.911 62.300 -0.012 0.000 1.095 55 V CB -0.852 30.967 31.823 -0.006 0.000 0.997 55 V HN -0.137 nan 8.190 nan 0.000 0.469 56 D N 1.322 121.713 120.400 -0.014 0.000 2.689 56 D HA -0.203 4.436 4.640 -0.001 0.000 0.237 56 D C 0.818 177.115 176.300 -0.005 0.000 1.148 56 D CA 1.346 55.340 54.000 -0.011 0.000 0.656 56 D CB -1.416 39.379 40.800 -0.009 0.000 1.050 56 D HN 0.973 nan 8.370 nan 0.000 0.426 57 C N -1.162 118.135 119.300 -0.005 0.000 2.668 57 C HA 0.554 5.013 4.460 -0.001 0.000 0.301 57 C C 0.783 175.777 174.990 0.007 0.000 1.351 57 C CA -0.890 58.130 59.018 0.004 0.000 1.757 57 C CB -0.954 26.791 27.740 0.009 0.000 2.179 57 C HN 0.327 nan 8.230 nan 0.000 0.586 58 I N 2.935 123.506 120.570 0.001 0.000 2.382 58 I HA 0.577 4.747 4.170 -0.001 0.000 0.286 58 I C -0.141 175.980 176.117 0.007 0.000 1.002 58 I CA -0.509 60.793 61.300 0.004 0.000 1.135 58 I CB 1.192 39.188 38.000 -0.006 0.000 1.288 58 I HN 0.376 nan 8.210 nan 0.000 0.448 59 I N 2.193 122.771 120.570 0.014 0.000 3.174 59 I HA 0.545 4.715 4.170 -0.001 0.000 0.313 59 I C -0.488 175.643 176.117 0.024 0.000 1.155 59 I CA -1.297 60.013 61.300 0.016 0.000 0.977 59 I CB 1.695 39.705 38.000 0.016 0.000 1.248 59 I HN 0.233 nan 8.210 nan 0.000 0.453 60 K N 2.206 122.620 120.400 0.025 0.000 2.489 60 K HA 0.016 4.335 4.320 -0.001 0.000 0.278 60 K C -0.698 175.926 176.600 0.041 0.000 1.000 60 K CA 0.234 56.541 56.287 0.033 0.000 1.012 60 K CB 0.231 32.749 32.500 0.029 0.000 0.903 60 K HN 0.611 nan 8.250 nan 0.000 0.485 61 D N 4.222 124.658 120.400 0.061 0.000 2.380 61 D HA 0.138 4.778 4.640 -0.001 0.000 0.230 61 D C -1.794 174.546 176.300 0.066 0.000 1.154 61 D CA -2.305 51.743 54.000 0.080 0.000 0.859 61 D CB 1.179 42.060 40.800 0.136 0.000 1.045 61 D HN 0.097 nan 8.370 nan 0.000 0.495 62 P HA -0.072 nan 4.420 nan 0.000 0.226 62 P C 0.976 178.260 177.300 -0.026 0.000 1.153 62 P CA 0.652 63.758 63.100 0.009 0.000 0.777 62 P CB 0.153 31.855 31.700 0.003 0.000 0.794 63 S N -2.448 113.221 115.700 -0.053 0.000 2.593 63 S HA 0.005 4.475 4.470 -0.001 0.000 0.217 63 S C 0.475 174.792 174.600 -0.472 0.000 0.966 63 S CA 0.011 58.090 58.200 -0.200 0.000 0.914 63 S CB -1.016 62.070 63.200 -0.191 0.000 0.776 63 S HN 0.232 nan 8.310 nan 0.000 0.523 64 H N 1.098 120.176 119.070 0.014 0.000 2.439 64 H HA 0.416 4.972 4.556 -0.001 0.000 0.230 64 H C -0.792 174.546 175.328 0.017 0.000 1.420 64 H CA -0.461 55.597 56.048 0.016 0.000 1.305 64 H CB 0.342 30.115 29.762 0.019 0.000 1.667 64 H HN 0.429 nan 8.280 nan 0.000 0.515 65 E N 1.922 122.158 120.200 0.061 0.000 2.223 65 E HA 0.123 4.472 4.350 -0.001 0.000 0.282 65 E C -0.577 176.055 176.600 0.054 0.000 1.046 65 E CA -0.182 56.249 56.400 0.050 0.000 0.857 65 E CB 0.686 30.399 29.700 0.021 0.000 1.055 65 E HN 0.529 nan 8.360 nan 0.000 0.409 66 E N 2.622 122.856 120.200 0.057 0.000 2.248 66 E HA 0.188 4.537 4.350 -0.001 0.000 0.267 66 E C -0.585 176.038 176.600 0.039 0.000 0.877 66 E CA -0.798 55.634 56.400 0.053 0.000 0.759 66 E CB 1.833 31.572 29.700 0.065 0.000 1.182 66 E HN 0.620 nan 8.360 nan 0.000 0.418 67 T N -1.046 113.528 114.554 0.033 0.000 2.813 67 T HA 0.029 4.379 4.350 -0.001 0.000 0.297 67 T C 1.125 175.841 174.700 0.026 0.000 1.036 67 T CA -0.371 61.744 62.100 0.025 0.000 1.044 67 T CB 1.235 70.116 68.868 0.021 0.000 0.993 67 T HN 0.666 nan 8.240 nan 0.000 0.535 68 E N 0.176 120.387 120.200 0.019 0.000 2.118 68 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 68 E C 1.434 178.045 176.600 0.018 0.000 0.992 68 E CA 1.454 57.862 56.400 0.015 0.000 0.804 68 E CB -0.210 29.493 29.700 0.005 0.000 0.741 68 E HN 0.715 nan 8.360 nan 0.000 0.458 69 D N 0.210 120.621 120.400 0.019 0.000 2.117 69 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 69 D C 1.618 177.939 176.300 0.034 0.000 0.982 69 D CA 0.976 54.989 54.000 0.023 0.000 0.828 69 D CB -0.029 40.783 40.800 0.020 0.000 0.967 69 D HN 0.319 nan 8.370 nan 0.000 0.464 70 E N -0.207 120.014 120.200 0.035 0.000 2.110 70 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 70 E C 2.275 178.908 176.600 0.055 0.000 0.988 70 E CA 0.445 56.870 56.400 0.043 0.000 0.804 70 E CB 0.019 29.744 29.700 0.042 0.000 0.745 70 E HN 0.280 nan 8.360 nan 0.000 0.458 71 L N 0.229 121.485 121.223 0.055 0.000 2.093 71 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 71 L C 2.672 179.600 176.870 0.097 0.000 1.085 71 L CA 0.946 55.828 54.840 0.070 0.000 0.755 71 L CB -0.269 41.822 42.059 0.055 0.000 0.904 71 L HN 0.028 nan 8.230 nan 0.000 0.435 72 R N 0.306 120.851 120.500 0.075 0.000 2.073 72 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 72 R C 2.367 178.761 176.300 0.158 0.000 1.134 72 R CA 1.445 57.608 56.100 0.105 0.000 0.952 72 R CB -0.266 30.063 30.300 0.049 0.000 0.850 72 R HN 0.329 nan 8.270 nan 0.000 0.433 73 A N 1.004 123.880 122.820 0.093 0.000 1.933 73 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 73 A C 2.055 179.679 177.584 0.067 0.000 1.175 73 A CA 1.656 53.735 52.037 0.070 0.000 0.628 73 A CB -0.490 18.537 19.000 0.045 0.000 0.814 73 A HN 0.385 nan 8.150 nan 0.000 0.444 74 K N -1.476 118.973 120.400 0.083 0.000 2.026 74 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 74 K C 1.973 178.624 176.600 0.086 0.000 1.048 74 K CA 1.762 58.093 56.287 0.073 0.000 0.929 74 K CB -0.432 32.114 32.500 0.078 0.000 0.713 74 K HN 0.554 nan 8.250 nan 0.000 0.439 75 Y N 1.839 122.150 120.300 0.017 0.000 2.128 75 Y HA -0.239 4.311 4.550 0.001 0.000 0.284 75 Y C 1.694 177.589 175.900 -0.008 0.000 1.154 75 Y CA 2.166 60.273 58.100 0.012 0.000 1.149 75 Y CB -0.217 38.230 38.460 -0.023 0.000 0.976 75 Y HN 0.200 nan 8.280 nan 0.000 0.505 76 E N -0.053 120.058 120.200 -0.147 0.000 2.110 76 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 76 E C 2.294 178.779 176.600 -0.193 0.000 0.988 76 E CA 1.270 57.515 56.400 -0.257 0.000 0.804 76 E CB -0.132 29.541 29.700 -0.044 0.000 0.745 76 E HN 0.508 nan 8.360 nan 0.000 0.458 77 R N 0.229 120.671 120.500 -0.097 0.000 2.081 77 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 77 R C 2.346 178.597 176.300 -0.083 0.000 1.131 77 R CA 1.108 57.167 56.100 -0.067 0.000 0.960 77 R CB -0.265 30.020 30.300 -0.025 0.000 0.856 77 R HN 0.205 nan 8.270 nan 0.000 0.436 78 I N 0.187 120.702 120.570 -0.092 0.000 2.252 78 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 78 I C 2.363 178.420 176.117 -0.101 0.000 1.102 78 I CA 1.647 62.908 61.300 -0.065 0.000 1.385 78 I CB -0.273 37.720 38.000 -0.010 0.000 1.064 78 I HN 0.292 nan 8.210 nan 0.000 0.414 79 T N -2.010 112.411 114.554 -0.221 0.000 3.065 79 T HA 0.444 4.794 4.350 -0.001 0.000 0.252 79 T C 1.058 175.650 174.700 -0.180 0.000 1.099 79 T CA 0.264 62.235 62.100 -0.215 0.000 1.063 79 T CB 0.049 68.675 68.868 -0.403 0.000 0.948 79 T HN 0.555 nan 8.240 nan 0.000 0.506 80 G N 0.711 109.404 108.800 -0.178 0.000 2.681 80 G HA2 0.153 4.112 3.960 -0.001 0.000 0.220 80 G HA3 0.153 4.112 3.960 -0.001 0.000 0.220 80 G C -0.595 174.228 174.900 -0.129 0.000 1.353 80 G CA -0.225 44.803 45.100 -0.120 0.000 0.872 80 G HN 0.870 nan 8.290 nan 0.000 0.557 81 E N 0.000 120.154 120.200 -0.077 0.000 0.000 81 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 81 E CA 0.000 56.367 56.400 -0.056 0.000 0.000 81 E CB 0.000 29.661 29.700 -0.065 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000