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 1x1u_1_D DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.620 176.600 0.033 0.000 0.988 1 K CA 0.000 56.300 56.287 0.021 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 K N 0.982 121.393 120.400 0.019 0.000 2.376 2 K HA 0.832 5.152 4.320 -0.000 0.000 0.257 2 K C -1.793 174.809 176.600 0.005 0.000 0.939 2 K CA -0.269 56.027 56.287 0.016 0.000 0.809 2 K CB 2.022 34.527 32.500 0.008 0.000 1.121 2 K HN 0.264 nan 8.250 nan 0.000 0.425 3 A N 3.339 126.159 122.820 -0.000 0.000 2.371 3 A HA 0.742 5.062 4.320 -0.000 0.000 0.311 3 A C -1.362 176.188 177.584 -0.056 0.000 1.068 3 A CA -0.709 51.312 52.037 -0.027 0.000 0.744 3 A CB 1.439 20.429 19.000 -0.017 0.000 1.239 3 A HN 0.432 nan 8.150 nan 0.000 0.435 4 V N 3.047 122.918 119.914 -0.072 0.000 2.604 4 V HA 0.535 4.655 4.120 -0.000 0.000 0.305 4 V C -0.537 175.474 176.094 -0.138 0.000 1.043 4 V CA -0.284 61.968 62.300 -0.080 0.000 0.888 4 V CB 1.674 33.471 31.823 -0.044 0.000 0.995 4 V HN 0.760 nan 8.190 nan 0.000 0.429 5 I N 3.501 123.964 120.570 -0.179 0.000 2.447 5 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 5 I C -0.523 175.522 176.117 -0.121 0.000 1.023 5 I CA -0.427 60.706 61.300 -0.279 0.000 1.083 5 I CB 1.844 39.407 38.000 -0.729 0.000 1.245 5 I HN 0.619 nan 8.210 nan 0.000 0.434 6 N N 4.562 123.218 118.700 -0.073 0.000 2.645 6 N HA 0.207 4.947 4.740 -0.000 0.000 0.233 6 N C 1.303 176.829 175.510 0.027 0.000 1.058 6 N CA -0.156 52.895 53.050 0.002 0.000 0.942 6 N CB 1.578 40.062 38.487 -0.004 0.000 1.210 6 N HN 0.824 nan 8.380 nan 0.000 0.512 7 G N 2.144 111.012 108.800 0.114 0.000 2.556 7 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.220 7 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.220 7 G C 1.424 176.365 174.900 0.068 0.000 1.156 7 G CA 0.885 46.074 45.100 0.149 0.000 0.766 7 G HN 0.665 nan 8.290 nan 0.000 0.583 8 E N 0.855 121.087 120.200 0.052 0.000 2.331 8 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 8 E C 1.886 178.495 176.600 0.016 0.000 1.008 8 E CA 1.296 57.713 56.400 0.028 0.000 0.843 8 E CB -0.458 29.257 29.700 0.026 0.000 0.761 8 E HN 0.655 nan 8.360 nan 0.000 0.507 9 Q N -0.011 119.796 119.800 0.012 0.000 2.319 9 Q HA 0.188 4.528 4.340 -0.000 0.000 0.202 9 Q C 0.142 176.140 176.000 -0.004 0.000 0.896 9 Q CA -0.174 55.629 55.803 0.001 0.000 0.942 9 Q CB 0.694 29.428 28.738 -0.007 0.000 1.083 9 Q HN 0.228 nan 8.270 nan 0.000 0.510 10 I N 1.925 122.495 120.570 -0.001 0.000 2.322 10 I HA 0.056 4.226 4.170 -0.000 0.000 0.292 10 I C 1.009 177.127 176.117 0.001 0.000 1.060 10 I CA 0.372 61.669 61.300 -0.005 0.000 1.309 10 I CB 0.839 38.839 38.000 0.000 0.000 1.415 10 I HN 0.124 nan 8.210 nan 0.000 0.492 11 R N 3.514 124.015 120.500 0.002 0.000 2.282 11 R HA 0.164 4.504 4.340 -0.000 0.000 0.195 11 R C 0.454 176.759 176.300 0.008 0.000 0.909 11 R CA 0.233 56.335 56.100 0.004 0.000 1.039 11 R CB 0.256 30.559 30.300 0.004 0.000 1.015 11 R HN 0.723 nan 8.270 nan 0.000 0.513 12 S N -1.091 114.616 115.700 0.012 0.000 2.656 12 S HA 0.245 4.715 4.470 -0.000 0.000 0.273 12 S C 0.551 175.170 174.600 0.031 0.000 1.168 12 S CA -0.821 57.392 58.200 0.022 0.000 0.817 12 S CB 0.980 64.195 63.200 0.026 0.000 1.146 12 S HN -0.081 nan 8.310 nan 0.000 0.475 13 I N 1.625 122.225 120.570 0.050 0.000 2.454 13 I HA -0.025 4.145 4.170 -0.000 0.000 0.254 13 I C 2.266 178.459 176.117 0.127 0.000 1.156 13 I CA 1.864 63.210 61.300 0.076 0.000 1.433 13 I CB -0.543 37.525 38.000 0.113 0.000 1.082 13 I HN 0.815 nan 8.210 nan 0.000 0.432 14 S N 0.185 115.950 115.700 0.108 0.000 2.345 14 S HA -0.180 4.290 4.470 -0.000 0.000 0.219 14 S C 1.812 176.468 174.600 0.093 0.000 1.031 14 S CA 1.581 59.852 58.200 0.118 0.000 0.984 14 S CB -0.430 62.811 63.200 0.068 0.000 0.874 14 S HN 0.516 nan 8.310 nan 0.000 0.451 15 D N 1.156 121.584 120.400 0.046 0.000 2.158 15 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 15 D C 1.852 178.151 176.300 -0.001 0.000 0.995 15 D CA 0.903 54.915 54.000 0.019 0.000 0.846 15 D CB -0.525 40.276 40.800 0.002 0.000 0.941 15 D HN 0.335 nan 8.370 nan 0.000 0.456 16 L N 0.617 121.827 121.223 -0.021 0.000 1.994 16 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 16 L C 2.153 178.978 176.870 -0.075 0.000 1.071 16 L CA 1.868 56.647 54.840 -0.102 0.000 0.745 16 L CB -0.816 41.160 42.059 -0.137 0.000 0.892 16 L HN 0.133 nan 8.230 nan 0.000 0.431 17 H N -0.540 118.578 119.070 0.081 0.000 2.387 17 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 17 H C 2.207 177.630 175.328 0.158 0.000 1.090 17 H CA 1.833 57.992 56.048 0.185 0.000 1.332 17 H CB 0.045 29.932 29.762 0.208 0.000 1.386 17 H HN 0.562 nan 8.280 nan 0.000 0.516 18 Q N -0.453 119.467 119.800 0.200 0.000 2.172 18 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 18 Q C 2.132 178.148 176.000 0.025 0.000 0.964 18 Q CA 1.417 57.285 55.803 0.107 0.000 0.855 18 Q CB 0.191 28.973 28.738 0.073 0.000 0.918 18 Q HN 0.321 nan 8.270 nan 0.000 0.444 19 T N 1.100 115.649 114.554 -0.009 0.000 2.821 19 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 19 T C 1.755 176.406 174.700 -0.081 0.000 1.046 19 T CA 0.725 62.788 62.100 -0.061 0.000 1.139 19 T CB -0.036 68.767 68.868 -0.108 0.000 0.871 19 T HN 0.184 nan 8.240 nan 0.000 0.454 20 L N 0.642 121.822 121.223 -0.071 0.000 2.156 20 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 20 L C 2.662 179.436 176.870 -0.159 0.000 1.095 20 L CA 1.101 55.891 54.840 -0.083 0.000 0.770 20 L CB -0.421 41.630 42.059 -0.013 0.000 0.914 20 L HN 0.206 nan 8.230 nan 0.000 0.439 21 K N 0.674 120.970 120.400 -0.173 0.000 2.063 21 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 21 K C 2.232 178.735 176.600 -0.162 0.000 1.048 21 K CA 1.627 57.754 56.287 -0.266 0.000 0.928 21 K CB 0.121 32.559 32.500 -0.103 0.000 0.713 21 K HN -0.054 nan 8.250 nan 0.000 0.442 22 K N 1.027 121.371 120.400 -0.093 0.000 2.044 22 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 22 K C 1.831 178.396 176.600 -0.059 0.000 1.049 22 K CA 1.507 57.755 56.287 -0.064 0.000 0.945 22 K CB -0.039 32.434 32.500 -0.045 0.000 0.724 22 K HN 0.094 nan 8.250 nan 0.000 0.440 23 E N 0.312 120.473 120.200 -0.065 0.000 2.204 23 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 23 E C 1.454 178.033 176.600 -0.035 0.000 0.990 23 E CA 0.959 57.327 56.400 -0.052 0.000 0.821 23 E CB 0.081 29.739 29.700 -0.069 0.000 0.750 23 E HN 0.363 nan 8.360 nan 0.000 0.477 24 L N -0.437 120.757 121.223 -0.049 0.000 2.728 24 L HA 0.332 4.672 4.340 -0.000 0.000 0.238 24 L C 0.550 177.412 176.870 -0.013 0.000 1.143 24 L CA -0.042 54.783 54.840 -0.025 0.000 0.937 24 L CB 0.130 42.171 42.059 -0.030 0.000 1.225 24 L HN -0.094 nan 8.230 nan 0.000 0.507 25 A N 1.120 123.923 122.820 -0.027 0.000 2.610 25 A HA -0.198 4.122 4.320 -0.000 0.000 0.299 25 A C 0.326 177.953 177.584 0.071 0.000 1.487 25 A CA 0.484 52.536 52.037 0.025 0.000 0.743 25 A CB -2.274 16.766 19.000 0.068 0.000 1.070 25 A HN 0.352 nan 8.150 nan 0.000 0.439 26 L N 0.647 121.756 121.223 -0.189 0.000 2.466 26 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 26 L C -1.205 175.287 176.870 -0.631 0.000 1.189 26 L CA -1.885 52.632 54.840 -0.538 0.000 0.813 26 L CB 0.124 41.705 42.059 -0.798 0.000 1.118 26 L HN 0.362 nan 8.230 nan 0.000 0.471 27 P HA -0.018 nan 4.420 nan 0.000 0.269 27 P C 0.051 176.907 177.300 -0.740 0.000 1.209 27 P CA -0.183 62.156 63.100 -1.268 0.000 0.776 27 P CB 0.864 31.097 31.700 -2.445 0.000 0.876 28 E N 1.785 121.740 120.200 -0.408 0.000 2.171 28 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 28 E C 1.669 178.186 176.600 -0.138 0.000 0.997 28 E CA 1.658 57.949 56.400 -0.181 0.000 0.810 28 E CB -0.644 29.026 29.700 -0.049 0.000 0.738 28 E HN 0.680 nan 8.360 nan 0.000 0.467 29 Y N -1.632 118.623 120.300 -0.075 0.000 2.578 29 Y HA 0.011 4.561 4.550 -0.000 0.000 0.297 29 Y C 0.580 176.443 175.900 -0.063 0.000 1.176 29 Y CA -0.729 57.331 58.100 -0.065 0.000 1.315 29 Y CB -0.972 37.447 38.460 -0.068 0.000 1.031 29 Y HN -0.174 nan 8.280 nan 0.000 0.524 30 Y N 3.326 123.408 120.300 -0.364 0.000 2.981 30 Y HA -0.048 4.502 4.550 -0.000 0.000 0.359 30 Y C 1.568 177.419 175.900 -0.083 0.000 1.271 30 Y CA 0.243 58.193 58.100 -0.250 0.000 1.617 30 Y CB 0.675 38.956 38.460 -0.299 0.000 1.154 30 Y HN 0.343 nan 8.280 nan 0.000 0.570 31 G N 4.013 112.520 108.800 -0.489 0.000 2.679 31 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 31 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 31 G C 0.195 174.649 174.900 -0.745 0.000 1.137 31 G CA 0.400 45.215 45.100 -0.475 0.000 0.787 31 G HN 0.911 nan 8.290 nan 0.000 0.534 32 E N -0.325 118.985 120.200 -1.485 0.000 2.210 32 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 32 E C -0.200 175.683 176.600 -1.195 0.000 1.339 32 E CA 0.721 56.371 56.400 -1.249 0.000 0.699 32 E CB -1.782 27.593 29.700 -0.541 0.000 1.126 32 E HN 0.881 nan 8.360 nan 0.000 0.355 33 N N -1.890 116.234 118.700 -0.960 0.000 2.927 33 N HA 0.332 5.072 4.740 -0.000 0.000 0.248 33 N C 0.331 175.806 175.510 -0.059 0.000 1.443 33 N CA -0.958 51.828 53.050 -0.441 0.000 0.870 33 N CB 0.395 38.730 38.487 -0.254 0.000 1.444 33 N HN -0.058 nan 8.380 nan 0.000 0.519 34 L N -0.478 120.807 121.223 0.103 0.000 2.042 34 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 34 L C 0.969 177.935 176.870 0.160 0.000 1.076 34 L CA 1.553 56.501 54.840 0.180 0.000 0.749 34 L CB -0.491 41.653 42.059 0.141 0.000 0.893 34 L HN 0.654 nan 8.230 nan 0.000 0.432 35 D N 0.211 120.666 120.400 0.091 0.000 2.117 35 D HA -0.133 4.506 4.640 -0.000 0.000 0.198 35 D C 2.231 178.634 176.300 0.173 0.000 0.982 35 D CA 1.503 55.576 54.000 0.121 0.000 0.828 35 D CB 0.072 40.903 40.800 0.053 0.000 0.967 35 D HN 0.313 nan 8.370 nan 0.000 0.464 36 A N 1.029 123.895 122.820 0.076 0.000 1.933 36 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 36 A C 2.173 179.927 177.584 0.282 0.000 1.175 36 A CA 0.895 52.986 52.037 0.091 0.000 0.628 36 A CB -0.609 18.271 19.000 -0.199 0.000 0.814 36 A HN 0.222 nan 8.150 nan 0.000 0.444 37 L N -0.739 120.681 121.223 0.328 0.000 2.017 37 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 37 L C 2.292 179.264 176.870 0.171 0.000 1.073 37 L CA 2.178 57.212 54.840 0.324 0.000 0.745 37 L CB -0.743 41.505 42.059 0.314 0.000 0.894 37 L HN 0.699 nan 8.230 nan 0.000 0.432 38 W N 0.610 121.935 121.300 0.040 0.000 2.335 38 W HA -0.290 4.370 4.660 -0.000 0.000 0.311 38 W C 2.046 178.592 176.519 0.046 0.000 1.213 38 W CA 1.950 59.305 57.345 0.016 0.000 1.274 38 W CB -0.396 29.082 29.460 0.030 0.000 1.148 38 W HN 0.449 nan 8.180 nan 0.000 0.498 39 D N 0.462 120.949 120.400 0.146 0.000 2.178 39 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 39 D C 2.301 178.609 176.300 0.013 0.000 0.980 39 D CA 2.237 56.270 54.000 0.056 0.000 0.842 39 D CB -0.339 40.566 40.800 0.175 0.000 0.948 39 D HN 0.075 nan 8.370 nan 0.000 0.472 40 A N -0.107 122.733 122.820 0.033 0.000 1.897 40 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 40 A C 2.286 179.855 177.584 -0.024 0.000 1.181 40 A CA 0.648 52.692 52.037 0.011 0.000 0.620 40 A CB -0.663 18.279 19.000 -0.096 0.000 0.821 40 A HN 0.344 nan 8.150 nan 0.000 0.443 41 L N 0.007 121.152 121.223 -0.130 0.000 2.362 41 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 41 L C 2.035 178.834 176.870 -0.118 0.000 1.134 41 L CA 1.565 56.317 54.840 -0.147 0.000 0.807 41 L CB -0.272 41.626 42.059 -0.269 0.000 0.927 41 L HN 0.653 nan 8.230 nan 0.000 0.447 42 T N -5.429 108.972 114.554 -0.254 0.000 3.145 42 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 42 T C 0.883 175.535 174.700 -0.081 0.000 1.003 42 T CA 0.319 62.281 62.100 -0.231 0.000 0.901 42 T CB 0.870 69.365 68.868 -0.623 0.000 1.112 42 T HN 0.194 nan 8.240 nan 0.000 0.535 43 G N -0.490 108.306 108.800 -0.007 0.000 5.103 43 G HA2 0.325 4.285 3.960 -0.000 0.000 0.233 43 G HA3 0.325 4.285 3.960 -0.000 0.000 0.233 43 G C 0.027 175.027 174.900 0.166 0.000 0.910 43 G CA -0.087 45.051 45.100 0.062 0.000 0.763 43 G HN 0.328 nan 8.290 nan 0.000 0.290 44 W N -0.311 120.918 121.300 -0.119 0.000 5.465 44 W HA 0.251 4.911 4.660 -0.000 0.000 0.160 44 W C -0.194 176.194 176.519 -0.217 0.000 1.373 44 W CA 0.501 57.770 57.345 -0.127 0.000 1.891 44 W CB -0.137 29.270 29.460 -0.088 0.000 0.552 44 W HN 0.059 nan 8.180 nan 0.000 1.112 45 V N 4.171 124.143 119.914 0.097 0.000 3.083 45 V HA -0.044 4.076 4.120 -0.000 0.000 0.303 45 V C 0.335 176.118 176.094 -0.518 0.000 1.151 45 V CA 1.013 63.244 62.300 -0.114 0.000 1.275 45 V CB 0.804 32.566 31.823 -0.102 0.000 0.950 45 V HN 0.203 nan 8.190 nan 0.000 0.506 46 E N 4.252 124.203 120.200 -0.415 0.000 2.231 46 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 46 E C -1.706 174.651 176.600 -0.406 0.000 0.999 46 E CA -0.575 55.561 56.400 -0.439 0.000 0.827 46 E CB 1.135 30.702 29.700 -0.220 0.000 1.101 46 E HN 0.662 nan 8.360 nan 0.000 0.393 47 Y N 1.716 122.003 120.300 -0.022 0.000 2.587 47 Y HA 0.430 4.980 4.550 -0.000 0.000 0.337 47 Y C -1.974 173.920 175.900 -0.010 0.000 1.065 47 Y CA -2.654 55.441 58.100 -0.008 0.000 1.126 47 Y CB 0.405 38.858 38.460 -0.011 0.000 1.279 47 Y HN 0.523 nan 8.280 nan 0.000 0.489 48 P HA 0.269 nan 4.420 nan 0.000 0.274 48 P C -1.408 175.997 177.300 0.175 0.000 1.231 48 P CA -0.329 62.879 63.100 0.180 0.000 0.790 48 P CB 0.658 32.410 31.700 0.088 0.000 0.951 49 L N 2.689 124.033 121.223 0.201 0.000 2.365 49 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 49 L C -1.332 175.612 176.870 0.123 0.000 1.000 49 L CA -0.582 54.361 54.840 0.172 0.000 0.819 49 L CB 2.128 44.340 42.059 0.254 0.000 1.284 49 L HN 0.068 nan 8.230 nan 0.000 0.418 50 V N 6.135 126.101 119.914 0.087 0.000 2.407 50 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 50 V C -0.486 175.631 176.094 0.038 0.000 1.018 50 V CA -0.525 61.809 62.300 0.057 0.000 0.842 50 V CB 1.568 33.413 31.823 0.038 0.000 0.996 50 V HN 0.689 nan 8.190 nan 0.000 0.426 51 L N 4.840 126.074 121.223 0.019 0.000 2.280 51 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 51 L C 0.002 176.860 176.870 -0.020 0.000 1.023 51 L CA -0.224 54.587 54.840 -0.047 0.000 0.819 51 L CB 1.448 43.393 42.059 -0.189 0.000 1.212 51 L HN 0.776 nan 8.230 nan 0.000 0.420 52 E N 6.009 126.202 120.200 -0.011 0.000 2.063 52 E HA 0.084 4.434 4.350 -0.000 0.000 0.265 52 E C -1.462 175.191 176.600 0.089 0.000 0.919 52 E CA -0.704 55.719 56.400 0.039 0.000 0.756 52 E CB 0.729 30.444 29.700 0.025 0.000 1.120 52 E HN 0.520 nan 8.360 nan 0.000 0.414 53 W N 6.637 127.911 121.300 -0.043 0.000 2.317 53 W HA 0.297 4.957 4.660 -0.000 0.000 0.327 53 W C -0.553 175.995 176.519 0.049 0.000 1.036 53 W CA -0.919 56.432 57.345 0.009 0.000 1.419 53 W CB 0.427 29.919 29.460 0.054 0.000 1.253 53 W HN 0.545 nan 8.180 nan 0.000 0.392 54 R N 4.174 124.894 120.500 0.366 0.000 2.500 54 R HA 0.162 4.502 4.340 -0.000 0.000 0.277 54 R C 0.497 176.974 176.300 0.295 0.000 1.026 54 R CA -0.568 55.682 56.100 0.250 0.000 1.058 54 R CB 0.779 31.157 30.300 0.131 0.000 1.078 54 R HN 0.277 nan 8.270 nan 0.000 0.509 55 Q N 1.365 121.280 119.800 0.191 0.000 2.451 55 Q HA -0.271 4.069 4.340 -0.000 0.000 0.305 55 Q C 0.330 176.433 176.000 0.172 0.000 1.345 55 Q CA 0.586 56.478 55.803 0.147 0.000 0.854 55 Q CB -1.709 27.092 28.738 0.105 0.000 1.162 55 Q HN 0.737 nan 8.270 nan 0.000 0.440 56 F N 1.575 121.522 119.950 -0.005 0.000 2.065 56 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 56 F C 1.994 177.713 175.800 -0.135 0.000 1.112 56 F CA 2.381 60.236 58.000 -0.241 0.000 1.212 56 F CB 0.249 38.927 39.000 -0.537 0.000 0.975 56 F HN 0.155 nan 8.300 nan 0.000 0.476 57 E N 0.435 120.656 120.200 0.034 0.000 2.049 57 E HA -0.300 4.050 4.350 -0.000 0.000 0.198 57 E C 2.170 178.717 176.600 -0.089 0.000 1.007 57 E CA 1.863 58.249 56.400 -0.024 0.000 0.809 57 E CB -0.934 28.791 29.700 0.041 0.000 0.749 57 E HN 0.639 nan 8.360 nan 0.000 0.450 58 Q N 0.427 120.204 119.800 -0.038 0.000 2.096 58 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 58 Q C 2.339 178.307 176.000 -0.053 0.000 0.982 58 Q CA 1.960 57.747 55.803 -0.027 0.000 0.850 58 Q CB -0.229 28.515 28.738 0.008 0.000 0.901 58 Q HN 0.340 nan 8.270 nan 0.000 0.422 59 S N 0.360 116.020 115.700 -0.067 0.000 2.453 59 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 59 S C 1.799 176.301 174.600 -0.164 0.000 1.005 59 S CA 0.970 59.138 58.200 -0.053 0.000 0.949 59 S CB -0.075 63.190 63.200 0.109 0.000 0.774 59 S HN 0.238 nan 8.310 nan 0.000 0.510 60 K N 1.076 121.278 120.400 -0.329 0.000 2.148 60 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 60 K C 2.327 178.844 176.600 -0.138 0.000 1.050 60 K CA 1.178 57.268 56.287 -0.328 0.000 0.942 60 K CB -0.180 32.094 32.500 -0.377 0.000 0.724 60 K HN 0.550 nan 8.250 nan 0.000 0.446 61 Q N 0.509 120.250 119.800 -0.098 0.000 1.967 61 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 61 Q C 1.787 177.766 176.000 -0.034 0.000 0.985 61 Q CA 1.422 57.195 55.803 -0.050 0.000 0.839 61 Q CB -0.131 28.587 28.738 -0.035 0.000 0.906 61 Q HN 0.305 nan 8.270 nan 0.000 0.423 62 L N 1.159 122.364 121.223 -0.029 0.000 2.693 62 L HA 0.008 4.348 4.340 -0.000 0.000 0.242 62 L C 1.184 178.050 176.870 -0.008 0.000 1.157 62 L CA 0.721 55.553 54.840 -0.014 0.000 0.929 62 L CB -0.455 41.600 42.059 -0.008 0.000 1.103 62 L HN 0.399 nan 8.230 nan 0.000 0.430 63 T N -6.314 108.231 114.554 -0.015 0.000 3.186 63 T HA 0.270 4.620 4.350 -0.000 0.000 0.292 63 T C 0.431 175.134 174.700 0.005 0.000 0.915 63 T CA -0.194 61.907 62.100 0.001 0.000 0.902 63 T CB 0.863 69.734 68.868 0.006 0.000 1.192 63 T HN 0.150 nan 8.240 nan 0.000 0.563 64 E N 1.946 122.142 120.200 -0.007 0.000 3.148 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.288 64 E C 0.058 176.659 176.600 0.001 0.000 1.422 64 E CA 1.601 58.001 56.400 0.000 0.000 1.799 64 E CB -1.501 28.207 29.700 0.014 0.000 1.952 64 E HN 0.402 nan 8.360 nan 0.000 0.525 65 N N 0.502 119.214 118.700 0.020 0.000 2.461 65 N HA 0.227 4.967 4.740 -0.000 0.000 0.188 65 N C 1.276 176.820 175.510 0.057 0.000 1.134 65 N CA 0.808 53.879 53.050 0.034 0.000 0.878 65 N CB -0.028 38.483 38.487 0.039 0.000 0.972 65 N HN 0.446 nan 8.380 nan 0.000 0.456 66 G N 0.799 109.631 108.800 0.054 0.000 2.459 66 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 66 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 66 G C 1.616 176.592 174.900 0.125 0.000 1.183 66 G CA 0.984 46.136 45.100 0.086 0.000 0.776 66 G HN 0.386 nan 8.290 nan 0.000 0.552 67 A N 0.627 123.498 122.820 0.085 0.000 1.908 67 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 67 A C 2.216 179.927 177.584 0.211 0.000 1.181 67 A CA 2.340 54.464 52.037 0.145 0.000 0.627 67 A CB -0.465 18.373 19.000 -0.270 0.000 0.818 67 A HN 0.406 nan 8.150 nan 0.000 0.445 68 E N 0.683 120.980 120.200 0.162 0.000 2.106 68 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 68 E C 2.247 178.965 176.600 0.198 0.000 0.984 68 E CA 1.771 58.311 56.400 0.234 0.000 0.806 68 E CB -0.332 29.461 29.700 0.154 0.000 0.750 68 E HN 0.692 nan 8.360 nan 0.000 0.458 69 S N -1.002 114.804 115.700 0.177 0.000 2.406 69 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 69 S C 2.127 176.876 174.600 0.248 0.000 1.020 69 S CA 1.018 59.322 58.200 0.173 0.000 0.965 69 S CB -0.492 62.791 63.200 0.138 0.000 0.798 69 S HN 0.113 nan 8.310 nan 0.000 0.488 70 V N 1.929 122.037 119.914 0.324 0.000 2.307 70 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 70 V C 2.478 178.946 176.094 0.624 0.000 1.045 70 V CA 1.642 64.211 62.300 0.448 0.000 1.024 70 V CB -0.856 31.251 31.823 0.473 0.000 0.651 70 V HN 0.501 nan 8.190 nan 0.000 0.449 71 L N 0.481 122.051 121.223 0.579 0.000 2.042 71 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 71 L C 2.430 179.519 176.870 0.364 0.000 1.076 71 L CA 2.444 57.562 54.840 0.463 0.000 0.749 71 L CB -0.936 41.190 42.059 0.111 0.000 0.893 71 L HN 0.426 nan 8.230 nan 0.000 0.432 72 Q N -0.610 119.351 119.800 0.268 0.000 2.096 72 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 72 Q C 2.043 178.189 176.000 0.244 0.000 0.982 72 Q CA 2.662 58.584 55.803 0.198 0.000 0.850 72 Q CB -0.640 28.181 28.738 0.138 0.000 0.901 72 Q HN 0.429 nan 8.270 nan 0.000 0.422 73 V N 0.190 120.276 119.914 0.287 0.000 2.343 73 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 73 V C 1.980 178.255 176.094 0.302 0.000 1.051 73 V CA 1.902 64.378 62.300 0.294 0.000 1.036 73 V CB -0.731 31.244 31.823 0.253 0.000 0.654 73 V HN 0.325 nan 8.190 nan 0.000 0.451 74 F N 0.129 120.234 119.950 0.258 0.000 2.134 74 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 74 F C 2.664 178.570 175.800 0.176 0.000 1.097 74 F CA 1.529 59.656 58.000 0.212 0.000 1.264 74 F CB -0.361 38.767 39.000 0.212 0.000 1.001 74 F HN -0.044 nan 8.300 nan 0.000 0.479 75 R N 0.324 121.035 120.500 0.352 0.000 2.092 75 R HA -0.137 4.203 4.340 -0.000 0.000 0.231 75 R C 1.966 178.386 176.300 0.200 0.000 1.119 75 R CA 1.498 57.729 56.100 0.218 0.000 0.970 75 R CB -0.545 29.843 30.300 0.148 0.000 0.864 75 R HN 0.436 nan 8.270 nan 0.000 0.440 76 E N 0.318 120.668 120.200 0.250 0.000 2.112 76 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 76 E C 2.020 178.867 176.600 0.412 0.000 0.979 76 E CA 0.785 57.355 56.400 0.283 0.000 0.814 76 E CB -0.026 29.816 29.700 0.237 0.000 0.762 76 E HN 0.277 nan 8.360 nan 0.000 0.460 77 A N 2.103 125.175 122.820 0.420 0.000 1.908 77 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 77 A C 2.096 179.719 177.584 0.064 0.000 1.181 77 A CA 1.781 53.893 52.037 0.125 0.000 0.627 77 A CB -0.407 18.563 19.000 -0.050 0.000 0.818 77 A HN 0.081 nan 8.150 nan 0.000 0.445 78 K N -0.336 120.127 120.400 0.106 0.000 2.057 78 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 78 K C 2.073 178.702 176.600 0.049 0.000 1.049 78 K CA 1.275 57.595 56.287 0.055 0.000 0.931 78 K CB -0.344 32.209 32.500 0.087 0.000 0.714 78 K HN 0.351 nan 8.250 nan 0.000 0.440 79 A N 0.780 123.656 122.820 0.093 0.000 2.019 79 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 79 A C 1.854 179.489 177.584 0.084 0.000 1.164 79 A CA 1.690 53.775 52.037 0.080 0.000 0.644 79 A CB -0.411 18.644 19.000 0.093 0.000 0.805 79 A HN 0.452 nan 8.150 nan 0.000 0.449 80 E N -1.222 119.050 120.200 0.120 0.000 2.347 80 E HA 0.139 4.489 4.350 -0.000 0.000 0.196 80 E C 1.266 177.881 176.600 0.025 0.000 1.008 80 E CA 1.188 57.660 56.400 0.121 0.000 0.852 80 E CB -0.119 29.697 29.700 0.193 0.000 0.783 80 E HN 0.694 nan 8.360 nan 0.000 0.505 81 G N -1.436 107.348 108.800 -0.026 0.000 2.367 81 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.181 81 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.181 81 G C 0.340 175.127 174.900 -0.189 0.000 1.000 81 G CA -0.114 44.939 45.100 -0.078 0.000 0.693 81 G HN 0.524 nan 8.290 nan 0.000 0.480 82 A N 0.763 123.434 122.820 -0.248 0.000 2.511 82 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 82 A C 0.313 177.643 177.584 -0.423 0.000 1.069 82 A CA 0.815 52.534 52.037 -0.529 0.000 0.763 82 A CB 0.291 19.070 19.000 -0.367 0.000 1.001 82 A HN 0.345 nan 8.150 nan 0.000 0.498 83 D N 2.684 122.724 120.400 -0.600 0.000 2.470 83 D HA 0.348 4.988 4.640 -0.000 0.000 0.226 83 D C -0.491 175.760 176.300 -0.082 0.000 1.196 83 D CA 0.249 54.102 54.000 -0.245 0.000 0.979 83 D CB -0.486 40.212 40.800 -0.170 0.000 1.059 83 D HN 0.375 nan 8.370 nan 0.000 0.515 84 I N 1.873 122.435 120.570 -0.012 0.000 2.465 84 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 84 I C 0.124 176.289 176.117 0.080 0.000 1.014 84 I CA -0.697 60.662 61.300 0.098 0.000 1.093 84 I CB 2.336 40.446 38.000 0.183 0.000 1.267 84 I HN -0.024 nan 8.210 nan 0.000 0.431 85 T N 6.743 121.344 114.554 0.080 0.000 2.779 85 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 85 T C -0.229 174.499 174.700 0.048 0.000 0.987 85 T CA -0.323 61.808 62.100 0.051 0.000 0.966 85 T CB 1.107 69.997 68.868 0.037 0.000 0.933 85 T HN 0.268 nan 8.240 nan 0.000 0.442 86 I N 3.955 124.545 120.570 0.033 0.000 2.362 86 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 86 I C -0.871 175.246 176.117 -0.000 0.000 0.994 86 I CA -0.905 60.401 61.300 0.012 0.000 1.158 86 I CB 1.457 39.461 38.000 0.008 0.000 1.315 86 I HN 0.436 nan 8.210 nan 0.000 0.451 87 I N 7.608 128.185 120.570 0.012 0.000 2.337 87 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 87 I C -0.200 175.933 176.117 0.027 0.000 1.041 87 I CA -0.099 61.208 61.300 0.012 0.000 1.199 87 I CB 0.898 38.911 38.000 0.022 0.000 1.370 87 I HN 0.343 nan 8.210 nan 0.000 0.470 88 L N 6.722 127.926 121.223 -0.032 0.000 2.268 88 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 88 L C 0.398 177.252 176.870 -0.026 0.000 1.064 88 L CA -0.103 54.695 54.840 -0.071 0.000 0.824 88 L CB 0.136 42.046 42.059 -0.248 0.000 1.202 88 L HN 0.711 nan 8.230 nan 0.000 0.433 89 S N 0.000 115.725 115.700 0.042 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.226 58.200 0.043 0.000 1.107 89 S CB 0.000 63.229 63.200 0.048 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517