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 3ccm_1_Q 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 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 S N -1.143 114.554 115.700 -0.005 0.000 2.496 2 S HA 0.292 4.762 4.470 -0.000 0.000 0.224 2 S C 0.704 175.301 174.600 -0.005 0.000 0.996 2 S CA 0.912 59.109 58.200 -0.005 0.000 0.927 2 S CB -0.225 62.972 63.200 -0.006 0.000 0.774 2 S HN 0.749 nan 8.310 nan 0.000 0.524 3 S N 0.286 115.983 115.700 -0.006 0.000 2.618 3 S HA 0.622 5.092 4.470 -0.000 0.000 0.277 3 S C -0.736 173.862 174.600 -0.004 0.000 1.138 3 S CA -0.887 57.310 58.200 -0.005 0.000 0.844 3 S CB 1.347 64.543 63.200 -0.007 0.000 1.127 3 S HN 0.123 nan 8.310 nan 0.000 0.474 4 N N -0.201 118.498 118.700 -0.001 0.000 2.433 4 N HA 0.342 5.082 4.740 -0.000 0.000 0.270 4 N C 0.281 175.798 175.510 0.011 0.000 1.354 4 N CA -0.016 53.036 53.050 0.004 0.000 0.889 4 N CB 0.457 38.947 38.487 0.005 0.000 1.285 4 N HN 0.898 nan 8.380 nan 0.000 0.503 5 G N 0.273 109.074 108.800 0.002 0.000 2.599 5 G HA2 0.183 4.143 3.960 -0.000 0.000 0.264 5 G HA3 0.183 4.143 3.960 -0.000 0.000 0.264 5 G C -1.336 173.563 174.900 -0.001 0.000 1.200 5 G CA -0.869 44.231 45.100 -0.000 0.000 0.896 5 G HN 0.100 nan 8.290 nan 0.000 0.536 6 P HA -0.023 nan 4.420 nan 0.000 0.218 6 P C 1.459 178.629 177.300 -0.216 0.000 1.149 6 P CA 0.790 63.822 63.100 -0.113 0.000 0.817 6 P CB 0.145 31.749 31.700 -0.160 0.000 0.785 7 L N -0.930 120.208 121.223 -0.140 0.000 2.653 7 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 7 L C 1.106 177.926 176.870 -0.085 0.000 1.169 7 L CA -0.178 54.584 54.840 -0.130 0.000 0.951 7 L CB -0.635 41.361 42.059 -0.106 0.000 1.181 7 L HN 0.057 nan 8.230 nan 0.000 0.460 8 E N 1.711 121.873 120.200 -0.063 0.000 2.376 8 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 8 E C 0.959 177.536 176.600 -0.038 0.000 1.009 8 E CA 0.799 57.176 56.400 -0.039 0.000 0.902 8 E CB 0.953 30.640 29.700 -0.021 0.000 0.972 8 E HN 0.375 nan 8.360 nan 0.000 0.439 9 G N 3.949 112.730 108.800 -0.031 0.000 2.258 9 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 9 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 9 G C 0.641 175.522 174.900 -0.033 0.000 1.021 9 G CA 1.022 46.106 45.100 -0.026 0.000 0.798 9 G HN 0.681 nan 8.290 nan 0.000 0.507 10 T N -2.902 111.624 114.554 -0.047 0.000 3.223 10 T HA 0.356 4.706 4.350 -0.000 0.000 0.259 10 T C 1.710 176.383 174.700 -0.044 0.000 1.015 10 T CA 0.582 62.649 62.100 -0.054 0.000 0.908 10 T CB 0.365 69.180 68.868 -0.088 0.000 1.054 10 T HN 0.378 nan 8.240 nan 0.000 0.567 11 R N 1.077 121.557 120.500 -0.033 0.000 2.103 11 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 11 R C 2.300 178.586 176.300 -0.022 0.000 1.142 11 R CA 2.127 58.211 56.100 -0.027 0.000 0.960 11 R CB -0.932 29.356 30.300 -0.020 0.000 0.858 11 R HN 0.572 nan 8.270 nan 0.000 0.439 12 G N 1.221 110.010 108.800 -0.018 0.000 2.417 12 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.212 12 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.212 12 G C 1.299 176.192 174.900 -0.012 0.000 1.187 12 G CA 0.699 45.792 45.100 -0.012 0.000 0.804 12 G HN 0.457 nan 8.290 nan 0.000 0.534 13 K N 0.290 120.681 120.400 -0.014 0.000 2.211 13 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 13 K C 1.708 178.294 176.600 -0.023 0.000 1.047 13 K CA 1.036 57.316 56.287 -0.011 0.000 0.935 13 K CB -0.302 32.192 32.500 -0.009 0.000 0.728 13 K HN 0.345 nan 8.250 nan 0.000 0.452 14 L N 0.530 121.731 121.223 -0.038 0.000 2.700 14 L HA 0.249 4.589 4.340 -0.000 0.000 0.234 14 L C 0.374 177.228 176.870 -0.028 0.000 1.156 14 L CA -0.348 54.464 54.840 -0.047 0.000 0.946 14 L CB 0.156 42.169 42.059 -0.077 0.000 1.216 14 L HN 0.140 nan 8.230 nan 0.000 0.493 15 K N 0.780 121.169 120.400 -0.017 0.000 2.156 15 K HA 0.325 4.645 4.320 -0.000 0.000 0.254 15 K C -0.476 176.122 176.600 -0.002 0.000 0.950 15 K CA -0.528 55.752 56.287 -0.010 0.000 0.849 15 K CB 1.714 34.208 32.500 -0.011 0.000 1.100 15 K HN -0.017 nan 8.250 nan 0.000 0.434 16 N N 1.560 120.261 118.700 0.001 0.000 2.495 16 N HA 0.155 4.895 4.740 -0.000 0.000 0.280 16 N C -1.164 174.348 175.510 0.004 0.000 1.168 16 N CA -0.661 52.392 53.050 0.005 0.000 0.978 16 N CB 0.915 39.406 38.487 0.007 0.000 1.191 16 N HN 0.235 nan 8.380 nan 0.000 0.497 17 K N 1.941 122.344 120.400 0.006 0.000 2.298 17 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 17 K C -1.737 174.865 176.600 0.004 0.000 1.032 17 K CA -1.616 54.674 56.287 0.005 0.000 0.958 17 K CB 0.810 33.313 32.500 0.006 0.000 0.978 17 K HN 0.291 nan 8.250 nan 0.000 0.472 18 P HA -0.249 nan 4.420 nan 0.000 0.219 18 P C 0.301 177.603 177.300 0.003 0.000 1.153 18 P CA 1.586 64.688 63.100 0.002 0.000 0.865 18 P CB 0.225 31.926 31.700 0.001 0.000 0.788 19 R N -1.306 119.196 120.500 0.004 0.000 2.299 19 R HA -0.008 4.332 4.340 -0.000 0.000 0.197 19 R C 0.618 176.921 176.300 0.005 0.000 0.971 19 R CA 0.880 56.983 56.100 0.004 0.000 1.030 19 R CB -0.284 30.018 30.300 0.004 0.000 0.932 19 R HN 0.284 nan 8.270 nan 0.000 0.477 20 D N -0.282 120.122 120.400 0.006 0.000 2.363 20 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 20 D C 0.280 176.585 176.300 0.008 0.000 1.093 20 D CA -0.104 53.901 54.000 0.008 0.000 0.837 20 D CB 0.367 41.174 40.800 0.011 0.000 0.948 20 D HN -0.067 nan 8.370 nan 0.000 0.507 21 R N 1.227 121.730 120.500 0.006 0.000 2.784 21 R HA 0.353 4.693 4.340 -0.000 0.000 0.266 21 R C 0.512 176.815 176.300 0.005 0.000 1.044 21 R CA 0.963 57.066 56.100 0.005 0.000 1.151 21 R CB 0.087 30.389 30.300 0.003 0.000 1.037 21 R HN 0.223 nan 8.270 nan 0.000 0.478 22 G N 1.302 110.104 108.800 0.005 0.000 2.758 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 22 G C -0.663 174.240 174.900 0.005 0.000 1.389 22 G CA -0.322 44.781 45.100 0.005 0.000 0.845 22 G HN 0.686 nan 8.290 nan 0.000 0.572 23 T N 2.060 116.616 114.554 0.005 0.000 2.718 23 T HA 0.318 4.668 4.350 -0.000 0.000 0.265 23 T C 1.200 175.902 174.700 0.003 0.000 1.014 23 T CA 1.096 63.198 62.100 0.004 0.000 1.172 23 T CB 0.092 68.962 68.868 0.004 0.000 1.007 23 T HN 0.971 nan 8.240 nan 0.000 0.500 24 S N 4.702 120.403 115.700 0.001 0.000 2.603 24 S HA 0.322 4.792 4.470 -0.000 0.000 0.268 24 S C -1.890 172.710 174.600 -0.000 0.000 1.317 24 S CA -1.165 57.035 58.200 0.000 0.000 1.012 24 S CB 0.320 63.516 63.200 -0.006 0.000 0.926 24 S HN 0.503 nan 8.310 nan 0.000 0.539 25 P HA 0.220 nan 4.420 nan 0.000 0.271 25 P C -2.000 175.301 177.300 0.002 0.000 1.216 25 P CA -1.054 62.048 63.100 0.003 0.000 0.771 25 P CB 0.052 31.755 31.700 0.005 0.000 0.864 26 P HA -0.161 nan 4.420 nan 0.000 0.220 26 P C 1.531 178.834 177.300 0.006 0.000 1.148 26 P CA 0.794 63.896 63.100 0.004 0.000 0.803 26 P CB 0.169 31.871 31.700 0.004 0.000 0.782 27 Q N 1.263 121.066 119.800 0.004 0.000 2.062 27 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 27 Q C 2.202 178.206 176.000 0.007 0.000 0.996 27 Q CA 2.125 57.928 55.803 0.001 0.000 0.859 27 Q CB -0.567 28.171 28.738 -0.001 0.000 0.920 27 Q HN 0.287 nan 8.270 nan 0.000 0.415 28 R N -0.959 119.552 120.500 0.018 0.000 2.276 28 R HA 0.157 4.497 4.340 -0.000 0.000 0.203 28 R C 1.661 177.998 176.300 0.061 0.000 1.017 28 R CA 0.938 57.064 56.100 0.042 0.000 1.010 28 R CB -0.207 30.123 30.300 0.051 0.000 0.900 28 R HN 0.199 nan 8.270 nan 0.000 0.469 29 A N 0.947 123.789 122.820 0.037 0.000 2.178 29 A HA 0.162 4.482 4.320 -0.000 0.000 0.211 29 A C 1.656 179.283 177.584 0.072 0.000 1.157 29 A CA 0.260 52.323 52.037 0.043 0.000 0.780 29 A CB 0.440 19.446 19.000 0.011 0.000 0.828 29 A HN 0.171 nan 8.150 nan 0.000 0.476 30 V N -0.281 119.666 119.914 0.054 0.000 3.528 30 V HA 0.077 4.197 4.120 -0.000 0.000 0.294 30 V C 0.538 176.652 176.094 0.033 0.000 1.404 30 V CA 0.071 62.399 62.300 0.047 0.000 1.065 30 V CB -0.109 31.724 31.823 0.018 0.000 0.904 30 V HN 0.510 nan 8.190 nan 0.000 0.435 31 E N 2.300 122.504 120.200 0.007 0.000 2.502 31 E HA -0.038 4.312 4.350 -0.000 0.000 0.261 31 E C 0.026 176.505 176.600 -0.202 0.000 0.974 31 E CA 0.547 56.852 56.400 -0.158 0.000 0.936 31 E CB 0.318 29.872 29.700 -0.244 0.000 0.926 31 E HN 0.339 nan 8.360 nan 0.000 0.459 32 E N 3.527 123.546 120.200 -0.301 0.000 2.191 32 E HA 0.294 4.644 4.350 -0.000 0.000 0.278 32 E C -0.727 175.616 176.600 -0.428 0.000 0.972 32 E CA -0.423 55.905 56.400 -0.120 0.000 0.804 32 E CB 0.791 30.477 29.700 -0.023 0.000 1.110 32 E HN 0.355 nan 8.360 nan 0.000 0.394 33 F N 1.126 121.128 119.950 0.085 0.000 2.532 33 F HA 0.265 4.792 4.527 -0.000 0.000 0.321 33 F C 0.628 176.451 175.800 0.038 0.000 1.089 33 F CA -0.965 56.969 58.000 -0.110 0.000 0.926 33 F CB 1.559 40.249 39.000 -0.516 0.000 1.168 33 F HN 0.126 nan 8.300 nan 0.000 0.459 34 D N 1.017 121.519 120.400 0.171 0.000 2.294 34 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 34 D C -0.822 175.541 176.300 0.104 0.000 1.058 34 D CA -0.353 53.722 54.000 0.124 0.000 0.950 34 D CB 0.952 41.792 40.800 0.066 0.000 1.158 34 D HN 0.385 nan 8.370 nan 0.000 0.453 35 D N -0.378 120.074 120.400 0.088 0.000 2.458 35 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 35 D C 1.474 177.791 176.300 0.027 0.000 1.146 35 D CA 0.783 54.818 54.000 0.058 0.000 0.877 35 D CB 0.756 41.585 40.800 0.049 0.000 1.176 35 D HN 0.617 nan 8.370 nan 0.000 0.461 36 G N 2.236 111.038 108.800 0.005 0.000 2.232 36 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 36 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 36 G C 0.316 175.201 174.900 -0.025 0.000 0.996 36 G CA -0.337 44.756 45.100 -0.011 0.000 0.626 36 G HN 0.523 nan 8.290 nan 0.000 0.509 37 E N 1.300 121.489 120.200 -0.018 0.000 2.392 37 E HA 0.312 4.662 4.350 -0.000 0.000 0.264 37 E C 0.052 176.592 176.600 -0.100 0.000 1.024 37 E CA -0.074 56.309 56.400 -0.029 0.000 0.903 37 E CB 0.491 30.215 29.700 0.039 0.000 0.963 37 E HN 0.047 nan 8.360 nan 0.000 0.432 38 K N 2.217 122.548 120.400 -0.117 0.000 2.258 38 K HA 0.242 4.562 4.320 -0.000 0.000 0.284 38 K C -0.484 175.944 176.600 -0.286 0.000 1.051 38 K CA -0.369 55.806 56.287 -0.186 0.000 0.923 38 K CB 1.085 33.485 32.500 -0.167 0.000 1.046 38 K HN 0.336 nan 8.250 nan 0.000 0.474 39 V N 0.071 119.771 119.914 -0.357 0.000 2.638 39 V HA 0.408 4.528 4.120 -0.000 0.000 0.306 39 V C -0.473 175.409 176.094 -0.354 0.000 1.052 39 V CA -1.118 60.917 62.300 -0.441 0.000 0.885 39 V CB 1.232 32.679 31.823 -0.627 0.000 0.999 39 V HN 0.725 nan 8.190 nan 0.000 0.424 40 H N 3.954 122.939 119.070 -0.142 0.000 2.610 40 H HA 0.616 5.172 4.556 -0.000 0.000 0.336 40 H C -0.736 174.531 175.328 -0.101 0.000 1.087 40 H CA -0.310 55.682 56.048 -0.094 0.000 1.405 40 H CB 1.453 31.195 29.762 -0.033 0.000 1.460 40 H HN 0.528 nan 8.280 nan 0.000 0.538 41 L N 3.578 124.809 121.223 0.015 0.000 2.282 41 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 41 L C -0.255 176.744 176.870 0.214 0.000 1.033 41 L CA -0.257 54.549 54.840 -0.056 0.000 0.807 41 L CB 0.936 42.685 42.059 -0.516 0.000 1.209 41 L HN 0.536 nan 8.230 nan 0.000 0.423 42 K N 3.820 124.466 120.400 0.409 0.000 2.616 42 K HA 0.467 4.787 4.320 -0.000 0.000 0.255 42 K C -1.194 175.641 176.600 0.391 0.000 0.995 42 K CA -0.270 56.251 56.287 0.389 0.000 0.860 42 K CB 0.832 33.455 32.500 0.205 0.000 1.264 42 K HN 0.431 nan 8.250 nan 0.000 0.451 43 I N 2.699 123.407 120.570 0.229 0.000 2.648 43 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 43 I C 0.257 176.510 176.117 0.227 0.000 1.153 43 I CA 0.183 61.540 61.300 0.095 0.000 1.426 43 I CB 0.562 38.360 38.000 -0.337 0.000 1.381 43 I HN 0.604 nan 8.210 nan 0.000 0.571 44 D N 8.885 129.536 120.400 0.419 0.000 2.359 44 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 44 D C -1.733 174.646 176.300 0.133 0.000 1.118 44 D CA -2.229 51.871 54.000 0.167 0.000 0.844 44 D CB 1.719 42.539 40.800 0.033 0.000 1.059 44 D HN 0.161 nan 8.370 nan 0.000 0.493 45 P HA -0.136 nan 4.420 nan 0.000 0.217 45 P C 1.020 178.340 177.300 0.033 0.000 1.148 45 P CA 1.088 64.206 63.100 0.029 0.000 0.834 45 P CB 0.359 32.067 31.700 0.014 0.000 0.783 46 S N -1.583 114.138 115.700 0.035 0.000 2.461 46 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 46 S C 0.865 175.486 174.600 0.035 0.000 1.005 46 S CA 0.437 58.653 58.200 0.025 0.000 0.942 46 S CB -0.265 62.944 63.200 0.015 0.000 0.776 46 S HN -0.055 nan 8.310 nan 0.000 0.514 47 V N 3.694 123.646 119.914 0.064 0.000 2.318 47 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 47 V C -1.757 174.429 176.094 0.153 0.000 1.030 47 V CA -1.615 60.734 62.300 0.083 0.000 0.844 47 V CB 0.980 32.796 31.823 -0.012 0.000 1.015 47 V HN 0.117 nan 8.190 nan 0.000 0.460 48 P HA -0.063 nan 4.420 nan 0.000 0.213 48 P C 0.444 177.779 177.300 0.059 0.000 1.170 48 P CA 1.112 64.242 63.100 0.050 0.000 0.893 48 P CB 0.226 31.944 31.700 0.029 0.000 0.784 49 N N -1.474 117.281 118.700 0.092 0.000 2.413 49 N HA 0.315 5.055 4.740 -0.000 0.000 0.266 49 N C 1.230 176.854 175.510 0.191 0.000 1.238 49 N CA 0.671 53.778 53.050 0.095 0.000 0.972 49 N CB -0.249 38.282 38.487 0.072 0.000 1.210 49 N HN 0.172 nan 8.380 nan 0.000 0.547 50 G N -0.101 108.781 108.800 0.136 0.000 2.153 50 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 50 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 50 G C 0.090 175.071 174.900 0.135 0.000 0.994 50 G CA 0.236 45.453 45.100 0.196 0.000 0.698 50 G HN 0.533 nan 8.290 nan 0.000 0.521 51 R N -0.747 119.678 120.500 -0.125 0.000 2.577 51 R HA 0.647 4.987 4.340 -0.000 0.000 0.269 51 R C 0.736 176.948 176.300 -0.147 0.000 1.084 51 R CA -0.028 55.800 56.100 -0.454 0.000 1.163 51 R CB 0.381 30.343 30.300 -0.564 0.000 1.100 51 R HN 0.396 nan 8.270 nan 0.000 0.547 52 F N -2.262 117.640 119.950 -0.080 0.000 2.585 52 F HA 0.356 4.883 4.527 -0.000 0.000 0.350 52 F C 0.416 176.270 175.800 0.089 0.000 1.074 52 F CA -1.342 56.707 58.000 0.082 0.000 1.032 52 F CB 0.268 39.365 39.000 0.163 0.000 1.330 52 F HN 0.288 nan 8.300 nan 0.000 0.495 53 H N 2.083 121.358 119.070 0.341 0.000 2.975 53 H HA 0.159 4.715 4.556 -0.000 0.000 0.303 53 H C -1.919 173.391 175.328 -0.030 0.000 1.023 53 H CA -1.501 54.569 56.048 0.037 0.000 1.473 53 H CB 1.437 31.149 29.762 -0.083 0.000 1.498 53 H HN 0.293 nan 8.280 nan 0.000 0.549 54 P HA -0.218 nan 4.420 nan 0.000 0.218 54 P C 1.497 178.785 177.300 -0.019 0.000 1.147 54 P CA 1.500 64.469 63.100 -0.217 0.000 0.827 54 P CB -0.037 31.477 31.700 -0.311 0.000 0.778 55 R N -1.195 119.308 120.500 0.004 0.000 2.241 55 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 55 R C 0.995 177.239 176.300 -0.093 0.000 1.101 55 R CA 1.058 57.105 56.100 -0.090 0.000 0.995 55 R CB -0.446 29.725 30.300 -0.215 0.000 0.870 55 R HN 0.146 nan 8.270 nan 0.000 0.463 56 F N 0.513 120.653 119.950 0.316 0.000 2.765 56 F HA 0.202 4.729 4.527 0.000 0.000 0.302 56 F C 0.242 176.179 175.800 0.228 0.000 1.111 56 F CA -0.922 57.209 58.000 0.218 0.000 1.359 56 F CB -0.275 38.806 39.000 0.134 0.000 1.097 56 F HN -0.190 nan 8.300 nan 0.000 0.577 57 D N 0.279 120.978 120.400 0.499 0.000 2.488 57 D HA 0.322 4.962 4.640 -0.000 0.000 0.238 57 D C 1.451 177.875 176.300 0.207 0.000 1.138 57 D CA 1.626 55.859 54.000 0.389 0.000 0.873 57 D CB 0.769 41.710 40.800 0.236 0.000 1.183 57 D HN 0.425 nan 8.370 nan 0.000 0.458 58 G N 2.210 111.102 108.800 0.153 0.000 2.213 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 58 G C 0.418 175.357 174.900 0.066 0.000 0.991 58 G CA -0.269 44.882 45.100 0.085 0.000 0.629 58 G HN 0.497 nan 8.290 nan 0.000 0.517 59 Q N 0.697 120.528 119.800 0.053 0.000 2.394 59 Q HA 0.502 4.842 4.340 -0.000 0.000 0.248 59 Q C -0.324 175.673 176.000 -0.006 0.000 0.992 59 Q CA 0.691 56.497 55.803 0.004 0.000 0.888 59 Q CB 1.040 29.739 28.738 -0.064 0.000 1.257 59 Q HN 0.251 nan 8.270 nan 0.000 0.462 60 T N 1.582 116.131 114.554 -0.008 0.000 2.991 60 T HA 0.473 4.823 4.350 -0.000 0.000 0.347 60 T C 0.115 174.751 174.700 -0.107 0.000 1.122 60 T CA -0.574 61.512 62.100 -0.022 0.000 1.062 60 T CB 0.971 69.876 68.868 0.062 0.000 1.043 60 T HN 0.646 nan 8.240 nan 0.000 0.491 61 G N 1.453 110.152 108.800 -0.168 0.000 2.583 61 G HA2 0.641 4.601 3.960 -0.000 0.000 0.280 61 G HA3 0.641 4.601 3.960 -0.000 0.000 0.280 61 G C -0.727 174.069 174.900 -0.173 0.000 1.376 61 G CA -0.573 44.423 45.100 -0.175 0.000 1.043 61 G HN 0.500 nan 8.290 nan 0.000 0.538 62 T N 0.215 114.678 114.554 -0.151 0.000 2.840 62 T HA 0.382 4.731 4.350 -0.000 0.000 0.287 62 T C -0.150 174.481 174.700 -0.115 0.000 0.991 62 T CA -0.268 61.756 62.100 -0.127 0.000 0.964 62 T CB 1.603 70.418 68.868 -0.088 0.000 0.954 62 T HN 0.334 nan 8.240 nan 0.000 0.438 63 V N 4.179 124.018 119.914 -0.125 0.000 2.540 63 V HA 0.095 4.215 4.120 -0.000 0.000 0.297 63 V C 0.858 176.948 176.094 -0.007 0.000 1.024 63 V CA 0.499 62.756 62.300 -0.072 0.000 1.105 63 V CB 0.287 32.060 31.823 -0.083 0.000 0.938 63 V HN 0.844 nan 8.190 nan 0.000 0.482 64 E N 3.707 123.918 120.200 0.018 0.000 2.995 64 E HA 0.434 4.784 4.350 -0.000 0.000 0.203 64 E C 0.497 177.122 176.600 0.042 0.000 0.980 64 E CA 0.492 56.904 56.400 0.019 0.000 1.172 64 E CB 1.173 30.869 29.700 -0.007 0.000 1.088 64 E HN 0.985 nan 8.360 nan 0.000 0.463 65 G N 1.727 110.579 108.800 0.086 0.000 2.343 65 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.465 65 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.465 65 G C -1.247 173.713 174.900 0.100 0.000 1.282 65 G CA -0.647 44.502 45.100 0.081 0.000 0.996 65 G HN 0.107 nan 8.290 nan 0.000 0.521 66 K N -1.314 119.103 120.400 0.028 0.000 2.512 66 K HA 0.789 5.109 4.320 -0.000 0.000 0.263 66 K C -0.900 175.672 176.600 -0.046 0.000 0.966 66 K CA -1.032 55.228 56.287 -0.045 0.000 0.851 66 K CB 2.432 34.803 32.500 -0.215 0.000 1.395 66 K HN 0.633 nan 8.250 nan 0.000 0.440 67 Q N 1.016 120.783 119.800 -0.055 0.000 2.394 67 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 67 Q C 0.072 176.044 176.000 -0.047 0.000 1.023 67 Q CA 0.395 56.179 55.803 -0.032 0.000 0.720 67 Q CB 1.248 29.982 28.738 -0.006 0.000 1.241 67 Q HN 0.978 nan 8.270 nan 0.000 0.483 68 G N 3.511 112.282 108.800 -0.048 0.000 2.536 68 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 68 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 68 G C 0.222 175.070 174.900 -0.086 0.000 1.152 68 G CA 0.357 45.429 45.100 -0.047 0.000 0.970 68 G HN 0.682 nan 8.290 nan 0.000 0.549 69 D N 1.629 121.983 120.400 -0.078 0.000 2.327 69 D HA 0.421 5.061 4.640 -0.000 0.000 0.205 69 D C 1.662 177.851 176.300 -0.185 0.000 0.989 69 D CA 1.056 54.987 54.000 -0.114 0.000 0.873 69 D CB -0.189 40.584 40.800 -0.046 0.000 0.955 69 D HN 0.834 nan 8.370 nan 0.000 0.515 70 A N 0.107 122.863 122.820 -0.106 0.000 2.366 70 A HA 0.343 4.663 4.320 -0.000 0.000 0.249 70 A C -0.593 176.892 177.584 -0.165 0.000 1.084 70 A CA -0.095 51.911 52.037 -0.052 0.000 0.794 70 A CB 0.156 19.183 19.000 0.044 0.000 1.034 70 A HN 0.014 nan 8.150 nan 0.000 0.491 71 Y N -0.026 120.311 120.300 0.062 0.000 2.419 71 Y HA 0.408 4.958 4.550 -0.000 0.000 0.328 71 Y C 0.533 176.436 175.900 0.006 0.000 1.162 71 Y CA -0.239 57.881 58.100 0.034 0.000 1.174 71 Y CB 1.752 40.221 38.460 0.015 0.000 1.228 71 Y HN 0.497 nan 8.280 nan 0.000 0.473 72 K N 2.510 123.006 120.400 0.161 0.000 2.347 72 K HA 0.463 4.783 4.320 -0.000 0.000 0.262 72 K C -1.420 175.198 176.600 0.030 0.000 1.052 72 K CA -0.476 55.850 56.287 0.066 0.000 0.946 72 K CB 1.231 33.754 32.500 0.037 0.000 1.220 72 K HN 0.312 nan 8.250 nan 0.000 0.450 73 V N 2.851 122.748 119.914 -0.029 0.000 2.427 73 V HA 0.142 4.262 4.120 -0.000 0.000 0.286 73 V C -0.218 175.798 176.094 -0.131 0.000 1.034 73 V CA -0.834 61.405 62.300 -0.103 0.000 0.893 73 V CB 1.523 33.240 31.823 -0.176 0.000 0.982 73 V HN 0.606 nan 8.190 nan 0.000 0.452 74 D N 4.713 125.039 120.400 -0.122 0.000 2.249 74 D HA 0.580 5.220 4.640 -0.000 0.000 0.246 74 D C 0.002 176.208 176.300 -0.155 0.000 1.114 74 D CA 0.110 54.034 54.000 -0.126 0.000 0.854 74 D CB 1.552 42.300 40.800 -0.087 0.000 1.132 74 D HN 0.583 nan 8.370 nan 0.000 0.461 75 I N -1.937 118.518 120.570 -0.191 0.000 3.294 75 I HA 0.703 4.873 4.170 -0.000 0.000 0.311 75 I C -0.965 175.059 176.117 -0.155 0.000 1.111 75 I CA -1.135 60.048 61.300 -0.195 0.000 0.976 75 I CB 2.049 39.873 38.000 -0.293 0.000 1.260 75 I HN -0.060 nan 8.210 nan 0.000 0.474 76 V N 2.037 121.879 119.914 -0.120 0.000 2.385 76 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 76 V C -1.039 175.026 176.094 -0.048 0.000 1.012 76 V CA -0.216 62.038 62.300 -0.076 0.000 0.832 76 V CB 0.837 32.630 31.823 -0.049 0.000 1.028 76 V HN 0.744 nan 8.190 nan 0.000 0.436 77 D N 3.881 124.257 120.400 -0.039 0.000 2.344 77 D HA 0.461 5.101 4.640 -0.000 0.000 0.253 77 D C 1.199 177.526 176.300 0.045 0.000 1.255 77 D CA 1.908 55.937 54.000 0.049 0.000 0.894 77 D CB 0.981 41.861 40.800 0.133 0.000 1.067 77 D HN 0.759 nan 8.370 nan 0.000 0.492 78 G N 3.918 112.744 108.800 0.043 0.000 3.181 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.322 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.322 78 G C 0.981 175.888 174.900 0.013 0.000 1.246 78 G CA 0.537 45.655 45.100 0.029 0.000 0.989 78 G HN 0.926 nan 8.290 nan 0.000 0.607 79 G N 0.222 109.028 108.800 0.010 0.000 3.079 79 G HA2 0.459 4.419 3.960 -0.000 0.000 0.233 79 G HA3 0.459 4.419 3.960 -0.000 0.000 0.233 79 G C 0.514 175.412 174.900 -0.004 0.000 1.062 79 G CA 1.090 46.190 45.100 0.001 0.000 0.809 79 G HN 0.679 nan 8.290 nan 0.000 0.535 80 K N 1.684 122.083 120.400 -0.001 0.000 2.211 80 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 80 K C -0.491 176.092 176.600 -0.028 0.000 1.024 80 K CA -0.327 55.954 56.287 -0.009 0.000 0.887 80 K CB 0.863 33.365 32.500 0.003 0.000 1.084 80 K HN 0.132 nan 8.250 nan 0.000 0.463 81 E N 3.685 123.864 120.200 -0.036 0.000 2.316 81 E HA 0.088 4.438 4.350 -0.000 0.000 0.275 81 E C -0.747 175.810 176.600 -0.072 0.000 1.029 81 E CA 0.215 56.580 56.400 -0.058 0.000 0.871 81 E CB 1.076 30.748 29.700 -0.048 0.000 1.022 81 E HN 0.331 nan 8.360 nan 0.000 0.418 82 K N 1.524 121.852 120.400 -0.119 0.000 2.443 82 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 82 K C -0.905 175.598 176.600 -0.161 0.000 0.972 82 K CA -0.821 55.381 56.287 -0.142 0.000 0.833 82 K CB 2.286 34.657 32.500 -0.216 0.000 1.317 82 K HN 0.280 nan 8.250 nan 0.000 0.441 83 T N 1.863 116.342 114.554 -0.124 0.000 2.786 83 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 83 T C -0.277 174.362 174.700 -0.101 0.000 0.992 83 T CA -0.555 61.483 62.100 -0.103 0.000 0.954 83 T CB 0.405 69.242 68.868 -0.052 0.000 0.934 83 T HN 0.313 nan 8.240 nan 0.000 0.440 84 I N 4.011 124.508 120.570 -0.121 0.000 2.354 84 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 84 I C -0.340 175.781 176.117 0.007 0.000 0.989 84 I CA -1.035 60.219 61.300 -0.076 0.000 1.188 84 I CB 1.429 39.316 38.000 -0.188 0.000 1.342 84 I HN 0.352 nan 8.210 nan 0.000 0.457 85 I N 7.344 127.957 120.570 0.071 0.000 2.312 85 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 85 I C -0.118 176.094 176.117 0.159 0.000 1.031 85 I CA -0.212 61.147 61.300 0.098 0.000 1.293 85 I CB 0.963 39.015 38.000 0.087 0.000 1.403 85 I HN 0.236 nan 8.210 nan 0.000 0.484 86 V N 6.757 126.780 119.914 0.181 0.000 2.891 86 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 86 V C 0.013 176.290 176.094 0.305 0.000 1.171 86 V CA -0.415 62.046 62.300 0.268 0.000 0.943 86 V CB 2.538 34.529 31.823 0.280 0.000 1.037 86 V HN 0.903 nan 8.190 nan 0.000 0.427 87 T N 3.679 118.439 114.554 0.344 0.000 2.882 87 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 87 T C 1.458 176.363 174.700 0.343 0.000 1.014 87 T CA 0.193 62.488 62.100 0.325 0.000 1.049 87 T CB 1.588 70.604 68.868 0.246 0.000 1.001 87 T HN 1.544 nan 8.240 nan 0.000 0.525 88 A N 1.857 124.910 122.820 0.389 0.000 1.958 88 A HA -0.019 4.301 4.320 -0.000 0.000 0.221 88 A C 2.657 180.363 177.584 0.203 0.000 1.178 88 A CA 2.242 54.514 52.037 0.391 0.000 0.642 88 A CB -1.617 17.656 19.000 0.455 0.000 0.816 88 A HN 1.353 nan 8.150 nan 0.000 0.453 89 A N -1.155 121.697 122.820 0.054 0.000 1.948 89 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 89 A C 1.765 179.213 177.584 -0.227 0.000 1.177 89 A CA 1.648 53.590 52.037 -0.159 0.000 0.636 89 A CB -0.815 17.966 19.000 -0.365 0.000 0.815 89 A HN 0.734 nan 8.150 nan 0.000 0.449 90 H N -1.549 117.623 119.070 0.169 0.000 2.517 90 H HA 0.427 4.983 4.556 -0.000 0.000 0.282 90 H C -0.264 175.179 175.328 0.191 0.000 1.023 90 H CA 0.014 56.187 56.048 0.208 0.000 1.169 90 H CB -0.124 29.814 29.762 0.293 0.000 1.454 90 H HN 0.327 nan 8.280 nan 0.000 0.556 91 L N 1.129 122.448 121.223 0.159 0.000 2.333 91 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 91 L C 0.078 176.980 176.870 0.053 0.000 1.010 91 L CA -0.950 53.883 54.840 -0.011 0.000 0.818 91 L CB 2.019 43.876 42.059 -0.337 0.000 1.306 91 L HN -0.115 nan 8.230 nan 0.000 0.430 92 R N 1.622 122.129 120.500 0.013 0.000 2.564 92 R HA 0.352 4.692 4.340 -0.000 0.000 0.284 92 R C -0.892 175.444 176.300 0.060 0.000 1.031 92 R CA -0.870 55.312 56.100 0.137 0.000 0.904 92 R CB 2.525 32.941 30.300 0.193 0.000 1.199 92 R HN 0.602 nan 8.270 nan 0.000 0.443 93 R N 1.911 122.527 120.500 0.194 0.000 2.537 93 R HA 0.008 4.348 4.340 -0.000 0.000 0.280 93 R C -0.144 176.138 176.300 -0.030 0.000 1.058 93 R CA 0.165 56.337 56.100 0.120 0.000 1.057 93 R CB 0.786 31.223 30.300 0.229 0.000 0.973 93 R HN 0.545 nan 8.270 nan 0.000 0.438 94 Q N 3.200 122.862 119.800 -0.230 0.000 2.314 94 Q HA 0.048 4.388 4.340 -0.000 0.000 0.258 94 Q C -0.792 175.196 176.000 -0.019 0.000 0.954 94 Q CA 0.044 55.680 55.803 -0.278 0.000 0.890 94 Q CB 0.678 29.138 28.738 -0.463 0.000 1.210 94 Q HN 0.798 nan 8.270 nan 0.000 0.410 95 E N 0.000 120.256 120.200 0.094 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.443 56.400 0.072 0.000 0.976 95 E CB 0.000 29.721 29.700 0.035 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440