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 1kc8_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.186 114.512 115.700 -0.003 0.000 2.501 2 S HA 0.310 4.780 4.470 -0.000 0.000 0.220 2 S C 0.703 175.301 174.600 -0.003 0.000 0.997 2 S CA 0.796 58.994 58.200 -0.003 0.000 0.919 2 S CB -0.205 62.992 63.200 -0.004 0.000 0.778 2 S HN 0.712 nan 8.310 nan 0.000 0.523 3 S N 0.370 116.068 115.700 -0.004 0.000 2.638 3 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 3 S C -0.798 173.802 174.600 -0.001 0.000 1.157 3 S CA -0.904 57.294 58.200 -0.003 0.000 0.826 3 S CB 1.309 64.506 63.200 -0.006 0.000 1.139 3 S HN 0.101 nan 8.310 nan 0.000 0.474 4 N N -0.240 118.461 118.700 0.001 0.000 2.497 4 N HA 0.356 5.096 4.740 -0.000 0.000 0.284 4 N C 0.180 175.697 175.510 0.012 0.000 1.459 4 N CA -0.025 53.030 53.050 0.008 0.000 0.899 4 N CB 0.516 39.009 38.487 0.010 0.000 1.316 4 N HN 0.900 nan 8.380 nan 0.000 0.500 5 G N 0.165 108.964 108.800 -0.001 0.000 2.599 5 G HA2 0.221 4.181 3.960 -0.000 0.000 0.264 5 G HA3 0.221 4.181 3.960 -0.000 0.000 0.264 5 G C -1.397 173.488 174.900 -0.024 0.000 1.200 5 G CA -0.950 44.145 45.100 -0.010 0.000 0.896 5 G HN 0.092 nan 8.290 nan 0.000 0.536 6 P HA -0.005 nan 4.420 nan 0.000 0.220 6 P C 1.355 178.515 177.300 -0.233 0.000 1.148 6 P CA 0.724 63.696 63.100 -0.214 0.000 0.803 6 P CB 0.170 31.676 31.700 -0.324 0.000 0.782 7 L N -0.853 120.284 121.223 -0.143 0.000 2.653 7 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 7 L C 1.053 177.880 176.870 -0.073 0.000 1.169 7 L CA -0.167 54.602 54.840 -0.118 0.000 0.951 7 L CB -0.562 41.438 42.059 -0.098 0.000 1.181 7 L HN 0.034 nan 8.230 nan 0.000 0.460 8 E N 1.915 122.082 120.200 -0.055 0.000 2.366 8 E HA 0.056 4.406 4.350 -0.000 0.000 0.266 8 E C 0.871 177.454 176.600 -0.028 0.000 1.015 8 E CA 0.735 57.117 56.400 -0.031 0.000 0.906 8 E CB 0.921 30.611 29.700 -0.015 0.000 0.979 8 E HN 0.389 nan 8.360 nan 0.000 0.443 9 G N 4.029 112.815 108.800 -0.024 0.000 2.221 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 9 G C 0.595 175.481 174.900 -0.024 0.000 1.041 9 G CA 0.893 45.982 45.100 -0.019 0.000 0.807 9 G HN 0.691 nan 8.290 nan 0.000 0.502 10 T N -3.138 111.395 114.554 -0.035 0.000 3.129 10 T HA 0.333 4.683 4.350 -0.000 0.000 0.267 10 T C 1.751 176.430 174.700 -0.035 0.000 1.018 10 T CA 0.682 62.757 62.100 -0.041 0.000 0.903 10 T CB 0.366 69.193 68.868 -0.069 0.000 1.067 10 T HN 0.384 nan 8.240 nan 0.000 0.549 11 R N 1.416 121.900 120.500 -0.027 0.000 2.113 11 R HA -0.117 4.223 4.340 -0.000 0.000 0.244 11 R C 2.307 178.596 176.300 -0.018 0.000 1.142 11 R CA 2.299 58.386 56.100 -0.022 0.000 0.953 11 R CB -1.148 29.142 30.300 -0.017 0.000 0.860 11 R HN 0.535 nan 8.270 nan 0.000 0.438 12 G N 1.526 110.318 108.800 -0.014 0.000 2.464 12 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.214 12 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.214 12 G C 1.333 176.229 174.900 -0.007 0.000 1.218 12 G CA 1.136 46.231 45.100 -0.008 0.000 0.794 12 G HN 0.535 nan 8.290 nan 0.000 0.542 13 K N 0.205 120.601 120.400 -0.007 0.000 2.281 13 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 13 K C 1.629 178.220 176.600 -0.015 0.000 1.046 13 K CA 1.029 57.314 56.287 -0.004 0.000 0.938 13 K CB -0.260 32.242 32.500 0.002 0.000 0.737 13 K HN 0.366 nan 8.250 nan 0.000 0.458 14 L N 0.700 121.905 121.223 -0.029 0.000 2.872 14 L HA 0.271 4.611 4.340 -0.000 0.000 0.245 14 L C 0.100 176.955 176.870 -0.025 0.000 1.211 14 L CA -0.429 54.387 54.840 -0.040 0.000 1.013 14 L CB 0.269 42.288 42.059 -0.066 0.000 1.326 14 L HN 0.143 nan 8.230 nan 0.000 0.525 15 K N 0.774 121.165 120.400 -0.014 0.000 2.316 15 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 15 K C -0.699 175.900 176.600 -0.001 0.000 0.934 15 K CA -0.575 55.706 56.287 -0.009 0.000 0.802 15 K CB 1.991 34.485 32.500 -0.009 0.000 1.171 15 K HN 0.006 nan 8.250 nan 0.000 0.426 16 N N 1.810 120.510 118.700 0.001 0.000 2.508 16 N HA 0.146 4.886 4.740 -0.000 0.000 0.285 16 N C -1.122 174.390 175.510 0.003 0.000 1.144 16 N CA -0.649 52.404 53.050 0.005 0.000 0.978 16 N CB 1.011 39.502 38.487 0.006 0.000 1.180 16 N HN 0.256 nan 8.380 nan 0.000 0.484 17 K N 1.995 122.398 120.400 0.005 0.000 2.298 17 K HA 0.137 4.457 4.320 -0.000 0.000 0.280 17 K C -1.707 174.895 176.600 0.003 0.000 1.032 17 K CA -1.598 54.691 56.287 0.004 0.000 0.958 17 K CB 0.785 33.288 32.500 0.005 0.000 0.978 17 K HN 0.280 nan 8.250 nan 0.000 0.472 18 P HA -0.283 nan 4.420 nan 0.000 0.222 18 P C 0.395 177.696 177.300 0.002 0.000 1.154 18 P CA 1.631 64.732 63.100 0.002 0.000 0.874 18 P CB 0.213 31.914 31.700 0.001 0.000 0.787 19 R N -1.134 119.368 120.500 0.003 0.000 2.193 19 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 19 R C 1.094 177.397 176.300 0.005 0.000 1.055 19 R CA 0.944 57.046 56.100 0.004 0.000 0.995 19 R CB -0.277 30.026 30.300 0.004 0.000 0.893 19 R HN 0.299 nan 8.270 nan 0.000 0.459 20 D N 0.511 120.914 120.400 0.006 0.000 2.328 20 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 20 D C 0.470 176.774 176.300 0.007 0.000 1.072 20 D CA 0.063 54.068 54.000 0.007 0.000 0.850 20 D CB 0.203 41.008 40.800 0.010 0.000 0.922 20 D HN 0.038 nan 8.370 nan 0.000 0.516 21 R N 1.348 121.851 120.500 0.005 0.000 2.734 21 R HA 0.273 4.613 4.340 -0.000 0.000 0.266 21 R C 0.484 176.786 176.300 0.004 0.000 1.044 21 R CA 0.930 57.032 56.100 0.004 0.000 1.128 21 R CB 0.293 30.594 30.300 0.002 0.000 1.010 21 R HN 0.203 nan 8.270 nan 0.000 0.461 22 G N 1.527 110.329 108.800 0.003 0.000 2.690 22 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 22 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 22 G C -0.672 174.229 174.900 0.003 0.000 1.277 22 G CA -0.371 44.731 45.100 0.003 0.000 0.799 22 G HN 0.692 nan 8.290 nan 0.000 0.613 23 T N 1.896 116.452 114.554 0.002 0.000 2.781 23 T HA 0.314 4.664 4.350 -0.000 0.000 0.270 23 T C 1.190 175.890 174.700 0.000 0.000 1.022 23 T CA 1.107 63.208 62.100 0.001 0.000 1.144 23 T CB 0.145 69.014 68.868 0.001 0.000 1.039 23 T HN 1.033 nan 8.240 nan 0.000 0.494 24 S N 4.277 119.976 115.700 -0.002 0.000 2.652 24 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 24 S C -2.004 172.594 174.600 -0.004 0.000 1.243 24 S CA -1.231 56.967 58.200 -0.003 0.000 0.999 24 S CB 0.459 63.654 63.200 -0.009 0.000 0.973 24 S HN 0.510 nan 8.310 nan 0.000 0.544 25 P HA 0.203 nan 4.420 nan 0.000 0.268 25 P C -2.020 175.278 177.300 -0.003 0.000 1.205 25 P CA -0.948 62.152 63.100 -0.001 0.000 0.771 25 P CB 0.016 31.718 31.700 0.002 0.000 0.858 26 P HA -0.100 nan 4.420 nan 0.000 0.225 26 P C 1.491 178.790 177.300 -0.003 0.000 1.156 26 P CA 0.593 63.691 63.100 -0.003 0.000 0.787 26 P CB 0.168 31.866 31.700 -0.002 0.000 0.802 27 Q N 1.585 121.383 119.800 -0.004 0.000 2.062 27 Q HA -0.238 4.102 4.340 -0.000 0.000 0.209 27 Q C 2.228 178.223 176.000 -0.008 0.000 0.996 27 Q CA 2.196 57.995 55.803 -0.008 0.000 0.859 27 Q CB -0.554 28.180 28.738 -0.007 0.000 0.920 27 Q HN 0.258 nan 8.270 nan 0.000 0.415 28 R N -0.913 119.589 120.500 0.003 0.000 2.276 28 R HA 0.144 4.484 4.340 -0.000 0.000 0.203 28 R C 1.644 177.964 176.300 0.033 0.000 1.017 28 R CA 0.942 57.054 56.100 0.020 0.000 1.010 28 R CB -0.217 30.104 30.300 0.036 0.000 0.900 28 R HN 0.213 nan 8.270 nan 0.000 0.469 29 A N 0.980 123.809 122.820 0.016 0.000 2.178 29 A HA 0.156 4.476 4.320 -0.000 0.000 0.211 29 A C 1.657 179.271 177.584 0.049 0.000 1.157 29 A CA 0.283 52.334 52.037 0.024 0.000 0.780 29 A CB 0.401 19.399 19.000 -0.003 0.000 0.828 29 A HN 0.173 nan 8.150 nan 0.000 0.476 30 V N -0.242 119.688 119.914 0.027 0.000 3.528 30 V HA 0.068 4.188 4.120 -0.000 0.000 0.294 30 V C 0.596 176.689 176.094 -0.002 0.000 1.404 30 V CA 0.101 62.415 62.300 0.023 0.000 1.065 30 V CB -0.237 31.587 31.823 0.002 0.000 0.904 30 V HN 0.531 nan 8.190 nan 0.000 0.435 31 E N 2.253 122.427 120.200 -0.044 0.000 2.568 31 E HA -0.070 4.280 4.350 -0.000 0.000 0.262 31 E C 0.008 176.436 176.600 -0.287 0.000 0.961 31 E CA 0.653 56.923 56.400 -0.217 0.000 0.945 31 E CB 0.307 29.816 29.700 -0.320 0.000 0.924 31 E HN 0.350 nan 8.360 nan 0.000 0.467 32 E N 3.529 123.511 120.200 -0.363 0.000 2.166 32 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 32 E C -0.760 175.590 176.600 -0.415 0.000 0.941 32 E CA -0.460 55.841 56.400 -0.166 0.000 0.784 32 E CB 0.801 30.480 29.700 -0.035 0.000 1.115 32 E HN 0.353 nan 8.360 nan 0.000 0.399 33 F N 0.883 120.895 119.950 0.103 0.000 2.538 33 F HA 0.324 4.851 4.527 -0.000 0.000 0.325 33 F C 0.702 176.545 175.800 0.072 0.000 1.066 33 F CA -0.901 57.047 58.000 -0.086 0.000 0.946 33 F CB 1.500 40.233 39.000 -0.445 0.000 1.199 33 F HN 0.124 nan 8.300 nan 0.000 0.473 34 D N 0.511 121.042 120.400 0.219 0.000 2.198 34 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 34 D C -1.044 175.327 176.300 0.119 0.000 1.010 34 D CA -0.476 53.616 54.000 0.154 0.000 0.880 34 D CB 1.348 42.201 40.800 0.089 0.000 1.209 34 D HN 0.380 nan 8.370 nan 0.000 0.451 35 D N 0.247 120.709 120.400 0.103 0.000 2.531 35 D HA 0.296 4.936 4.640 -0.000 0.000 0.239 35 D C 1.505 177.824 176.300 0.031 0.000 1.144 35 D CA 0.880 54.919 54.000 0.065 0.000 0.869 35 D CB 0.703 41.536 40.800 0.054 0.000 1.160 35 D HN 0.704 nan 8.370 nan 0.000 0.484 36 G N 2.455 111.258 108.800 0.005 0.000 2.284 36 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 36 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 36 G C 0.290 175.172 174.900 -0.030 0.000 1.009 36 G CA -0.366 44.727 45.100 -0.012 0.000 0.625 36 G HN 0.519 nan 8.290 nan 0.000 0.501 37 E N 1.260 121.447 120.200 -0.022 0.000 2.418 37 E HA 0.341 4.691 4.350 -0.000 0.000 0.261 37 E C -0.043 176.486 176.600 -0.119 0.000 1.070 37 E CA 0.110 56.484 56.400 -0.042 0.000 0.931 37 E CB 0.469 30.179 29.700 0.018 0.000 0.954 37 E HN 0.052 nan 8.360 nan 0.000 0.439 38 K N 1.833 122.150 120.400 -0.138 0.000 2.211 38 K HA 0.290 4.610 4.320 -0.000 0.000 0.275 38 K C -0.520 175.890 176.600 -0.317 0.000 1.024 38 K CA -0.438 55.725 56.287 -0.207 0.000 0.887 38 K CB 1.249 33.641 32.500 -0.181 0.000 1.084 38 K HN 0.366 nan 8.250 nan 0.000 0.463 39 V N -0.135 119.550 119.914 -0.382 0.000 2.789 39 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 39 V C -0.515 175.363 176.094 -0.360 0.000 1.073 39 V CA -1.099 60.923 62.300 -0.462 0.000 0.921 39 V CB 1.421 32.861 31.823 -0.638 0.000 1.009 39 V HN 0.735 nan 8.190 nan 0.000 0.426 40 H N 3.429 122.418 119.070 -0.136 0.000 2.548 40 H HA 0.645 5.201 4.556 0.000 0.000 0.331 40 H C -0.796 174.497 175.328 -0.058 0.000 1.093 40 H CA -0.419 55.584 56.048 -0.076 0.000 1.367 40 H CB 1.611 31.361 29.762 -0.020 0.000 1.455 40 H HN 0.526 nan 8.280 nan 0.000 0.519 41 L N 3.651 124.916 121.223 0.071 0.000 2.275 41 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 41 L C -0.294 176.753 176.870 0.295 0.000 1.046 41 L CA -0.208 54.669 54.840 0.062 0.000 0.805 41 L CB 0.841 42.678 42.059 -0.371 0.000 1.193 41 L HN 0.532 nan 8.230 nan 0.000 0.426 42 K N 4.031 124.710 120.400 0.466 0.000 2.651 42 K HA 0.447 4.767 4.320 -0.000 0.000 0.259 42 K C -1.190 175.609 176.600 0.331 0.000 1.017 42 K CA -0.265 56.246 56.287 0.373 0.000 0.897 42 K CB 0.736 33.360 32.500 0.207 0.000 1.262 42 K HN 0.420 nan 8.250 nan 0.000 0.460 43 I N 2.730 123.378 120.570 0.130 0.000 2.648 43 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 43 I C 0.317 176.546 176.117 0.187 0.000 1.153 43 I CA 0.229 61.510 61.300 -0.032 0.000 1.426 43 I CB 0.538 38.292 38.000 -0.411 0.000 1.381 43 I HN 0.605 nan 8.210 nan 0.000 0.571 44 D N 8.773 129.424 120.400 0.420 0.000 2.347 44 D HA 0.194 4.834 4.640 -0.000 0.000 0.235 44 D C -1.751 174.623 176.300 0.123 0.000 1.149 44 D CA -2.112 51.992 54.000 0.173 0.000 0.850 44 D CB 1.800 42.630 40.800 0.050 0.000 1.061 44 D HN 0.171 nan 8.370 nan 0.000 0.487 45 P HA -0.102 nan 4.420 nan 0.000 0.217 45 P C 1.059 178.375 177.300 0.028 0.000 1.148 45 P CA 0.928 64.042 63.100 0.023 0.000 0.828 45 P CB 0.374 32.080 31.700 0.009 0.000 0.783 46 S N -1.451 114.268 115.700 0.031 0.000 2.489 46 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 46 S C 0.840 175.456 174.600 0.027 0.000 0.995 46 S CA 0.421 58.633 58.200 0.021 0.000 0.934 46 S CB -0.259 62.948 63.200 0.012 0.000 0.771 46 S HN -0.063 nan 8.310 nan 0.000 0.522 47 V N 3.554 123.500 119.914 0.053 0.000 2.304 47 V HA 0.205 4.325 4.120 -0.000 0.000 0.269 47 V C -1.739 174.433 176.094 0.130 0.000 1.036 47 V CA -1.647 60.689 62.300 0.060 0.000 0.840 47 V CB 0.994 32.794 31.823 -0.037 0.000 1.036 47 V HN 0.119 nan 8.190 nan 0.000 0.466 48 P HA -0.100 nan 4.420 nan 0.000 0.213 48 P C 0.503 177.842 177.300 0.066 0.000 1.170 48 P CA 1.184 64.313 63.100 0.048 0.000 0.902 48 P CB 0.145 31.861 31.700 0.026 0.000 0.789 49 N N -1.134 117.622 118.700 0.092 0.000 2.347 49 N HA 0.198 4.938 4.740 -0.000 0.000 0.253 49 N C 1.399 177.029 175.510 0.200 0.000 1.274 49 N CA 0.905 54.016 53.050 0.102 0.000 0.941 49 N CB -0.498 38.035 38.487 0.077 0.000 1.200 49 N HN 0.212 nan 8.380 nan 0.000 0.514 50 G N -0.308 108.582 108.800 0.150 0.000 2.180 50 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 50 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 50 G C 0.325 175.320 174.900 0.158 0.000 0.989 50 G CA 0.411 45.636 45.100 0.209 0.000 0.692 50 G HN 0.551 nan 8.290 nan 0.000 0.526 51 R N -0.766 119.678 120.500 -0.094 0.000 2.726 51 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 51 R C 0.621 176.820 176.300 -0.167 0.000 1.097 51 R CA 0.596 56.413 56.100 -0.471 0.000 1.198 51 R CB 0.172 30.169 30.300 -0.504 0.000 1.114 51 R HN 0.490 nan 8.270 nan 0.000 0.550 52 F N -2.717 117.186 119.950 -0.077 0.000 2.664 52 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 52 F C 0.002 175.850 175.800 0.080 0.000 1.090 52 F CA -1.453 56.593 58.000 0.077 0.000 0.978 52 F CB 0.302 39.397 39.000 0.158 0.000 1.378 52 F HN 0.287 nan 8.300 nan 0.000 0.495 53 H N 2.551 121.858 119.070 0.395 0.000 3.046 53 H HA 0.163 4.719 4.556 -0.000 0.000 0.303 53 H C -1.913 173.427 175.328 0.021 0.000 1.002 53 H CA -1.464 54.627 56.048 0.073 0.000 1.460 53 H CB 1.354 31.061 29.762 -0.093 0.000 1.493 53 H HN 0.318 nan 8.280 nan 0.000 0.559 54 P HA -0.210 nan 4.420 nan 0.000 0.219 54 P C 1.379 178.727 177.300 0.081 0.000 1.149 54 P CA 1.548 64.627 63.100 -0.034 0.000 0.835 54 P CB 0.090 31.690 31.700 -0.166 0.000 0.778 55 R N -2.089 118.459 120.500 0.080 0.000 2.193 55 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 55 R C 1.221 177.431 176.300 -0.149 0.000 1.110 55 R CA 0.981 56.986 56.100 -0.158 0.000 0.988 55 R CB -0.453 29.562 30.300 -0.474 0.000 0.871 55 R HN 0.264 nan 8.270 nan 0.000 0.458 56 F N 0.166 120.255 119.950 0.231 0.000 2.765 56 F HA 0.142 4.669 4.527 0.000 0.000 0.302 56 F C 0.412 176.274 175.800 0.104 0.000 1.111 56 F CA -1.026 57.021 58.000 0.079 0.000 1.359 56 F CB -0.369 38.579 39.000 -0.086 0.000 1.097 56 F HN -0.230 nan 8.300 nan 0.000 0.577 57 D N 0.164 120.822 120.400 0.430 0.000 2.533 57 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 57 D C 1.351 177.768 176.300 0.195 0.000 1.137 57 D CA 1.794 56.018 54.000 0.373 0.000 0.867 57 D CB 0.638 41.586 40.800 0.248 0.000 1.170 57 D HN 0.417 nan 8.370 nan 0.000 0.474 58 G N 2.488 111.378 108.800 0.150 0.000 2.254 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 58 G C 0.422 175.361 174.900 0.066 0.000 1.003 58 G CA -0.286 44.864 45.100 0.084 0.000 0.622 58 G HN 0.517 nan 8.290 nan 0.000 0.507 59 Q N 0.808 120.641 119.800 0.055 0.000 2.454 59 Q HA 0.489 4.829 4.340 -0.000 0.000 0.247 59 Q C -0.332 175.673 176.000 0.007 0.000 1.028 59 Q CA 0.876 56.683 55.803 0.008 0.000 0.910 59 Q CB 0.823 29.524 28.738 -0.063 0.000 1.276 59 Q HN 0.271 nan 8.270 nan 0.000 0.489 60 T N 1.431 115.981 114.554 -0.006 0.000 2.963 60 T HA 0.510 4.860 4.350 -0.000 0.000 0.328 60 T C -0.025 174.611 174.700 -0.107 0.000 1.048 60 T CA -0.518 61.569 62.100 -0.020 0.000 1.033 60 T CB 1.051 69.959 68.868 0.066 0.000 1.010 60 T HN 0.645 nan 8.240 nan 0.000 0.469 61 G N 1.449 110.149 108.800 -0.166 0.000 2.671 61 G HA2 0.674 4.634 3.960 -0.000 0.000 0.275 61 G HA3 0.674 4.634 3.960 -0.000 0.000 0.275 61 G C -0.784 174.011 174.900 -0.175 0.000 1.368 61 G CA -0.582 44.415 45.100 -0.172 0.000 1.044 61 G HN 0.505 nan 8.290 nan 0.000 0.543 62 T N 0.279 114.741 114.554 -0.152 0.000 2.809 62 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 62 T C -0.121 174.508 174.700 -0.118 0.000 0.992 62 T CA -0.238 61.784 62.100 -0.131 0.000 0.957 62 T CB 1.630 70.443 68.868 -0.092 0.000 0.942 62 T HN 0.317 nan 8.240 nan 0.000 0.439 63 V N 4.412 124.248 119.914 -0.130 0.000 2.529 63 V HA 0.131 4.251 4.120 -0.000 0.000 0.292 63 V C 0.485 176.576 176.094 -0.004 0.000 1.028 63 V CA 0.384 62.639 62.300 -0.075 0.000 1.074 63 V CB 0.275 32.050 31.823 -0.082 0.000 0.958 63 V HN 0.797 nan 8.190 nan 0.000 0.481 64 E N 4.329 124.544 120.200 0.026 0.000 3.666 64 E HA 0.470 4.820 4.350 -0.000 0.000 0.230 64 E C 0.376 177.007 176.600 0.052 0.000 1.235 64 E CA 0.368 56.785 56.400 0.028 0.000 1.096 64 E CB 1.245 30.943 29.700 -0.002 0.000 1.287 64 E HN 1.005 nan 8.360 nan 0.000 0.406 65 G N 2.227 111.080 108.800 0.088 0.000 2.756 65 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.678 65 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.678 65 G C -0.509 174.444 174.900 0.089 0.000 1.349 65 G CA -0.357 44.787 45.100 0.074 0.000 0.847 65 G HN 0.341 nan 8.290 nan 0.000 0.548 66 K N -1.332 119.078 120.400 0.018 0.000 2.439 66 K HA 0.826 5.146 4.320 -0.000 0.000 0.260 66 K C -0.644 175.930 176.600 -0.043 0.000 1.032 66 K CA -1.088 55.171 56.287 -0.046 0.000 0.882 66 K CB 2.006 34.351 32.500 -0.259 0.000 1.420 66 K HN 0.701 nan 8.250 nan 0.000 0.455 67 Q N 0.327 120.097 119.800 -0.051 0.000 2.414 67 Q HA 0.394 4.734 4.340 -0.000 0.000 0.256 67 Q C -0.198 175.779 176.000 -0.038 0.000 0.974 67 Q CA 0.286 56.073 55.803 -0.027 0.000 0.723 67 Q CB 1.295 30.034 28.738 0.002 0.000 1.281 67 Q HN 0.970 nan 8.270 nan 0.000 0.470 68 G N 3.196 111.969 108.800 -0.044 0.000 2.528 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.262 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.262 68 G C 0.129 174.980 174.900 -0.082 0.000 1.200 68 G CA 0.209 45.283 45.100 -0.042 0.000 0.951 68 G HN 0.677 nan 8.290 nan 0.000 0.566 69 D N 1.437 121.795 120.400 -0.070 0.000 2.289 69 D HA 0.357 4.997 4.640 -0.000 0.000 0.207 69 D C 1.716 177.922 176.300 -0.156 0.000 0.966 69 D CA 1.127 55.062 54.000 -0.107 0.000 0.868 69 D CB -0.293 40.482 40.800 -0.041 0.000 0.943 69 D HN 0.880 nan 8.370 nan 0.000 0.514 70 A N 0.247 123.026 122.820 -0.068 0.000 2.425 70 A HA 0.261 4.581 4.320 -0.000 0.000 0.242 70 A C -0.520 177.029 177.584 -0.058 0.000 1.077 70 A CA -0.005 52.039 52.037 0.011 0.000 0.781 70 A CB 0.085 19.127 19.000 0.070 0.000 1.020 70 A HN 0.006 nan 8.150 nan 0.000 0.494 71 Y N 0.215 120.567 120.300 0.086 0.000 2.453 71 Y HA 0.416 4.965 4.550 -0.000 0.000 0.326 71 Y C 0.658 176.575 175.900 0.028 0.000 1.186 71 Y CA -0.151 57.985 58.100 0.060 0.000 1.200 71 Y CB 1.606 40.101 38.460 0.058 0.000 1.247 71 Y HN 0.512 nan 8.280 nan 0.000 0.482 72 K N 2.156 122.664 120.400 0.181 0.000 2.389 72 K HA 0.491 4.811 4.320 -0.000 0.000 0.261 72 K C -1.551 175.072 176.600 0.039 0.000 1.014 72 K CA -0.469 55.864 56.287 0.077 0.000 0.920 72 K CB 1.281 33.809 32.500 0.046 0.000 1.149 72 K HN 0.317 nan 8.250 nan 0.000 0.444 73 V N 3.142 123.042 119.914 -0.023 0.000 2.398 73 V HA 0.164 4.284 4.120 -0.000 0.000 0.286 73 V C -0.284 175.731 176.094 -0.131 0.000 1.026 73 V CA -0.959 61.283 62.300 -0.098 0.000 0.868 73 V CB 1.612 33.337 31.823 -0.163 0.000 0.982 73 V HN 0.625 nan 8.190 nan 0.000 0.443 74 D N 5.111 125.437 120.400 -0.122 0.000 2.249 74 D HA 0.574 5.214 4.640 -0.000 0.000 0.246 74 D C 0.016 176.218 176.300 -0.164 0.000 1.114 74 D CA 0.154 54.075 54.000 -0.131 0.000 0.854 74 D CB 1.974 42.718 40.800 -0.093 0.000 1.132 74 D HN 0.589 nan 8.370 nan 0.000 0.461 75 I N -2.125 118.322 120.570 -0.205 0.000 3.445 75 I HA 0.692 4.862 4.170 -0.000 0.000 0.303 75 I C -0.981 175.031 176.117 -0.174 0.000 1.129 75 I CA -1.118 60.056 61.300 -0.211 0.000 0.989 75 I CB 2.064 39.878 38.000 -0.311 0.000 1.314 75 I HN -0.047 nan 8.210 nan 0.000 0.488 76 V N 1.944 121.774 119.914 -0.139 0.000 2.445 76 V HA 0.273 4.393 4.120 -0.000 0.000 0.283 76 V C -1.189 174.865 176.094 -0.066 0.000 1.014 76 V CA -0.231 62.013 62.300 -0.093 0.000 0.852 76 V CB 1.083 32.869 31.823 -0.061 0.000 1.021 76 V HN 0.744 nan 8.190 nan 0.000 0.435 77 D N 4.021 124.386 120.400 -0.058 0.000 2.336 77 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 77 D C 1.095 177.409 176.300 0.023 0.000 1.213 77 D CA 1.811 55.825 54.000 0.023 0.000 0.870 77 D CB 1.244 42.098 40.800 0.089 0.000 1.076 77 D HN 0.785 nan 8.370 nan 0.000 0.483 78 G N 4.038 112.854 108.800 0.026 0.000 2.677 78 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.321 78 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.321 78 G C 0.934 175.835 174.900 0.002 0.000 1.181 78 G CA 0.483 45.593 45.100 0.016 0.000 0.965 78 G HN 0.886 nan 8.290 nan 0.000 0.548 79 G N 0.327 109.127 108.800 -0.000 0.000 3.192 79 G HA2 0.476 4.436 3.960 -0.000 0.000 0.239 79 G HA3 0.476 4.436 3.960 -0.000 0.000 0.239 79 G C 0.480 175.372 174.900 -0.013 0.000 1.084 79 G CA 1.077 46.172 45.100 -0.007 0.000 0.784 79 G HN 0.678 nan 8.290 nan 0.000 0.540 80 K N 1.246 121.639 120.400 -0.012 0.000 2.183 80 K HA 0.337 4.657 4.320 -0.000 0.000 0.274 80 K C -0.584 175.991 176.600 -0.042 0.000 1.009 80 K CA -0.469 55.806 56.287 -0.020 0.000 0.888 80 K CB 1.189 33.683 32.500 -0.009 0.000 1.078 80 K HN 0.053 nan 8.250 nan 0.000 0.459 81 E N 3.268 123.440 120.200 -0.046 0.000 2.316 81 E HA 0.096 4.446 4.350 -0.000 0.000 0.275 81 E C -0.989 175.561 176.600 -0.083 0.000 1.029 81 E CA 0.167 56.527 56.400 -0.066 0.000 0.871 81 E CB 0.835 30.504 29.700 -0.051 0.000 1.022 81 E HN 0.331 nan 8.360 nan 0.000 0.418 82 K N 1.765 122.086 120.400 -0.132 0.000 2.477 82 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 82 K C -1.186 175.307 176.600 -0.178 0.000 0.952 82 K CA -0.813 55.378 56.287 -0.161 0.000 0.826 82 K CB 2.358 34.707 32.500 -0.253 0.000 1.331 82 K HN 0.313 nan 8.250 nan 0.000 0.437 83 T N 2.004 116.473 114.554 -0.141 0.000 2.807 83 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 83 T C -0.350 174.278 174.700 -0.120 0.000 0.993 83 T CA -0.568 61.462 62.100 -0.117 0.000 0.970 83 T CB 0.528 69.361 68.868 -0.059 0.000 0.950 83 T HN 0.312 nan 8.240 nan 0.000 0.441 84 I N 4.023 124.512 120.570 -0.135 0.000 2.389 84 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 84 I C -0.375 175.747 176.117 0.008 0.000 0.999 84 I CA -1.060 60.186 61.300 -0.090 0.000 1.129 84 I CB 1.592 39.457 38.000 -0.224 0.000 1.288 84 I HN 0.374 nan 8.210 nan 0.000 0.444 85 I N 7.317 127.934 120.570 0.078 0.000 2.347 85 I HA 0.257 4.427 4.170 -0.000 0.000 0.294 85 I C 0.005 176.231 176.117 0.183 0.000 1.090 85 I CA -0.005 61.363 61.300 0.113 0.000 1.314 85 I CB 0.710 38.770 38.000 0.101 0.000 1.423 85 I HN 0.244 nan 8.210 nan 0.000 0.503 86 V N 6.808 126.849 119.914 0.212 0.000 2.932 86 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 86 V C 0.110 176.408 176.094 0.339 0.000 1.147 86 V CA -0.410 62.075 62.300 0.309 0.000 0.951 86 V CB 2.568 34.612 31.823 0.370 0.000 1.031 86 V HN 0.886 nan 8.190 nan 0.000 0.426 87 T N 3.495 118.269 114.554 0.366 0.000 2.882 87 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 87 T C 1.396 176.308 174.700 0.353 0.000 1.014 87 T CA 0.179 62.484 62.100 0.341 0.000 1.049 87 T CB 1.544 70.558 68.868 0.243 0.000 1.001 87 T HN 1.481 nan 8.240 nan 0.000 0.525 88 A N 1.581 124.637 122.820 0.394 0.000 1.948 88 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 88 A C 2.676 180.374 177.584 0.190 0.000 1.177 88 A CA 2.067 54.336 52.037 0.386 0.000 0.636 88 A CB -1.647 17.592 19.000 0.399 0.000 0.815 88 A HN 1.396 nan 8.150 nan 0.000 0.449 89 A N -1.216 121.623 122.820 0.032 0.000 2.054 89 A HA -0.241 4.079 4.320 -0.000 0.000 0.223 89 A C 1.641 179.037 177.584 -0.313 0.000 1.169 89 A CA 1.808 53.726 52.037 -0.197 0.000 0.655 89 A CB -0.790 17.979 19.000 -0.386 0.000 0.812 89 A HN 0.732 nan 8.150 nan 0.000 0.462 90 H N -1.985 117.182 119.070 0.162 0.000 2.528 90 H HA 0.477 5.033 4.556 -0.000 0.000 0.282 90 H C -0.408 175.045 175.328 0.208 0.000 1.097 90 H CA -0.141 56.018 56.048 0.184 0.000 1.121 90 H CB -0.024 29.867 29.762 0.215 0.000 1.590 90 H HN 0.321 nan 8.280 nan 0.000 0.553 91 L N 1.236 122.581 121.223 0.203 0.000 2.341 91 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 91 L C -0.142 176.797 176.870 0.115 0.000 1.009 91 L CA -1.022 53.855 54.840 0.061 0.000 0.819 91 L CB 2.122 44.050 42.059 -0.219 0.000 1.323 91 L HN -0.089 nan 8.230 nan 0.000 0.425 92 R N 1.539 122.070 120.500 0.052 0.000 2.604 92 R HA 0.439 4.779 4.340 -0.000 0.000 0.281 92 R C -0.988 175.351 176.300 0.064 0.000 1.020 92 R CA -0.928 55.266 56.100 0.157 0.000 0.899 92 R CB 2.274 32.694 30.300 0.200 0.000 1.205 92 R HN 0.584 nan 8.270 nan 0.000 0.450 93 R N 1.583 122.192 120.500 0.182 0.000 2.537 93 R HA 0.016 4.356 4.340 -0.000 0.000 0.280 93 R C 0.433 176.716 176.300 -0.028 0.000 1.058 93 R CA 0.116 56.270 56.100 0.089 0.000 1.057 93 R CB 0.760 31.163 30.300 0.170 0.000 0.973 93 R HN 0.501 nan 8.270 nan 0.000 0.438 94 Q N 2.638 122.306 119.800 -0.220 0.000 2.340 94 Q HA 0.024 4.364 4.340 -0.000 0.000 0.249 94 Q C -0.591 175.400 176.000 -0.015 0.000 0.957 94 Q CA -0.133 55.519 55.803 -0.252 0.000 0.882 94 Q CB 0.754 29.229 28.738 -0.440 0.000 1.235 94 Q HN 0.529 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.249 120.200 0.081 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.437 56.400 0.061 0.000 0.976 95 E CB 0.000 29.716 29.700 0.027 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440