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 1vs8_1_W DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 1 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 2 H N -0.480 118.591 119.070 0.001 0.000 2.482 2 H HA 0.682 5.238 4.556 -0.000 0.000 0.344 2 H C 0.024 175.353 175.328 0.001 0.000 1.151 2 H CA -0.629 55.419 56.048 0.001 0.000 1.300 2 H CB 1.480 31.242 29.762 0.001 0.000 1.494 2 H HN -0.003 nan 8.280 nan 0.000 0.542 3 K N 1.698 122.189 120.400 0.152 0.000 2.378 3 K HA 0.082 4.402 4.320 -0.000 0.000 0.222 3 K C 0.201 176.810 176.600 0.014 0.000 1.178 3 K CA -0.051 56.279 56.287 0.072 0.000 0.827 3 K CB -0.055 32.475 32.500 0.050 0.000 1.412 3 K HN 0.478 nan 8.250 nan 0.000 0.443 4 K N 2.581 122.987 120.400 0.009 0.000 2.062 4 K HA 0.079 4.399 4.320 -0.000 0.000 0.251 4 K C 0.411 176.984 176.600 -0.045 0.000 1.113 4 K CA -0.298 55.981 56.287 -0.013 0.000 1.096 4 K CB 0.180 32.678 32.500 -0.003 0.000 1.099 4 K HN 0.254 nan 8.250 nan 0.000 0.350 5 A N 1.880 124.662 122.820 -0.064 0.000 3.267 5 A HA 0.261 4.581 4.320 -0.000 0.000 0.157 5 A C 1.467 179.014 177.584 -0.061 0.000 1.939 5 A CA 0.373 52.353 52.037 -0.095 0.000 1.087 5 A CB -0.608 18.331 19.000 -0.102 0.000 1.824 5 A HN 0.641 nan 8.150 nan 0.000 0.821 6 G N -1.916 106.851 108.800 -0.054 0.000 3.424 6 G HA2 0.438 4.398 3.960 -0.000 0.000 0.263 6 G HA3 0.438 4.398 3.960 -0.000 0.000 0.263 6 G C 0.627 175.511 174.900 -0.026 0.000 1.310 6 G CA 0.867 45.945 45.100 -0.037 0.000 1.089 6 G HN 1.947 nan 8.290 nan 0.000 0.534 7 G N -1.521 107.264 108.800 -0.025 0.000 3.290 7 G HA2 0.077 4.037 3.960 -0.000 0.000 0.220 7 G HA3 0.077 4.037 3.960 -0.000 0.000 0.220 7 G C 0.573 175.464 174.900 -0.015 0.000 0.940 7 G CA 0.862 45.952 45.100 -0.017 0.000 0.884 7 G HN 1.184 nan 8.290 nan 0.000 0.649 8 S N -1.271 114.418 115.700 -0.019 0.000 1.891 8 S HA -0.362 4.108 4.470 -0.000 0.000 0.224 8 S C 2.963 177.557 174.600 -0.010 0.000 0.993 8 S CA 4.458 62.650 58.200 -0.014 0.000 1.595 8 S CB -1.465 61.731 63.200 -0.006 0.000 2.103 8 S HN 2.851 nan 8.310 nan 0.000 0.555 9 T N -0.059 114.489 114.554 -0.009 0.000 13.467 9 T HA -0.400 3.950 4.350 -0.000 0.000 0.419 9 T C 0.039 174.738 174.700 -0.003 0.000 1.441 9 T CA 2.610 64.706 62.100 -0.007 0.000 2.354 9 T CB -2.071 66.792 68.868 -0.008 0.000 2.797 9 T HN 2.016 nan 8.240 nan 0.000 0.557 10 R N 2.374 122.874 120.500 -0.001 0.000 2.190 10 R HA -0.121 4.219 4.340 -0.000 0.000 0.331 10 R C 0.151 176.452 176.300 0.002 0.000 1.136 10 R CA 0.962 57.064 56.100 0.003 0.000 1.036 10 R CB -2.243 28.059 30.300 0.004 0.000 2.930 10 R HN 0.849 nan 8.270 nan 0.000 0.501 11 N N 0.810 119.511 118.700 0.003 0.000 2.416 11 N HA 0.086 4.826 4.740 -0.000 0.000 0.177 11 N C 1.291 176.803 175.510 0.003 0.000 1.036 11 N CA 1.458 54.509 53.050 0.002 0.000 0.901 11 N CB 0.480 38.968 38.487 0.002 0.000 0.976 11 N HN 0.919 nan 8.380 nan 0.000 0.444 12 G N -0.479 108.324 108.800 0.004 0.000 2.341 12 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.196 12 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.196 12 G C -1.034 173.869 174.900 0.006 0.000 1.231 12 G CA -0.219 44.884 45.100 0.005 0.000 1.155 12 G HN 0.404 nan 8.290 nan 0.000 0.529 13 R N -0.390 120.113 120.500 0.005 0.000 3.176 13 R HA 0.720 5.059 4.340 -0.000 0.000 0.247 13 R C -1.131 175.172 176.300 0.004 0.000 1.382 13 R CA -0.760 55.343 56.100 0.005 0.000 1.040 13 R CB -0.454 29.850 30.300 0.006 0.000 1.426 13 R HN 0.458 nan 8.270 nan 0.000 0.485 14 D N 0.589 120.991 120.400 0.004 0.000 2.351 14 D HA 0.305 4.945 4.640 -0.000 0.000 0.251 14 D C -0.336 175.965 176.300 0.003 0.000 1.137 14 D CA 0.111 54.113 54.000 0.003 0.000 0.879 14 D CB 1.210 42.012 40.800 0.003 0.000 1.181 14 D HN 0.383 nan 8.370 nan 0.000 0.448 15 S N 1.334 117.035 115.700 0.002 0.000 2.745 15 S HA 0.439 4.909 4.470 -0.000 0.000 0.292 15 S C 0.684 175.285 174.600 0.000 0.000 1.133 15 S CA -0.518 57.683 58.200 0.001 0.000 0.998 15 S CB 2.548 65.749 63.200 0.000 0.000 1.087 15 S HN 0.610 nan 8.310 nan 0.000 0.551 16 E N -0.229 119.971 120.200 -0.000 0.000 3.581 16 E HA 0.525 4.875 4.350 -0.000 0.000 0.213 16 E C 0.596 177.193 176.600 -0.005 0.000 1.220 16 E CA 0.739 57.138 56.400 -0.003 0.000 1.133 16 E CB -0.857 28.842 29.700 -0.001 0.000 3.030 16 E HN 0.791 nan 8.360 nan 0.000 0.740 17 A N 1.336 124.155 122.820 -0.002 0.000 5.318 17 A HA -0.229 4.091 4.320 -0.000 0.000 0.329 17 A C 0.405 177.979 177.584 -0.016 0.000 1.789 17 A CA 4.354 56.389 52.037 -0.003 0.000 0.711 17 A CB -2.104 16.896 19.000 0.001 0.000 1.398 17 A HN 1.428 nan 8.150 nan 0.000 0.392 18 K N -2.532 117.855 120.400 -0.022 0.000 6.230 18 K HA -0.000 4.320 4.320 -0.000 0.000 0.967 18 K C -0.613 175.954 176.600 -0.055 0.000 2.142 18 K CA 1.152 57.416 56.287 -0.037 0.000 1.274 18 K CB -1.054 31.422 32.500 -0.041 0.000 2.407 18 K HN 2.268 nan 8.250 nan 0.000 0.276 19 R N 0.989 121.442 120.500 -0.079 0.000 2.625 19 R HA 0.533 4.873 4.340 -0.000 0.000 0.286 19 R C -0.423 175.778 176.300 -0.164 0.000 1.406 19 R CA -0.933 55.097 56.100 -0.118 0.000 1.052 19 R CB 0.607 30.842 30.300 -0.108 0.000 1.203 19 R HN 0.560 nan 8.270 nan 0.000 0.502 20 L N -0.221 120.884 121.223 -0.196 0.000 2.569 20 L HA 0.910 5.250 4.340 -0.000 0.000 0.247 20 L C 0.901 177.507 176.870 -0.440 0.000 1.135 20 L CA -0.418 54.249 54.840 -0.288 0.000 0.812 20 L CB 0.553 42.474 42.059 -0.229 0.000 1.431 20 L HN 0.659 nan 8.230 nan 0.000 0.499 21 G N 0.192 108.489 108.800 -0.839 0.000 2.333 21 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.296 21 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.296 21 G C 0.052 174.606 174.900 -0.578 0.000 1.059 21 G CA -0.018 44.383 45.100 -1.164 0.000 1.050 21 G HN 1.172 nan 8.290 nan 0.000 0.508 22 V N -1.451 118.167 119.914 -0.495 0.000 2.450 22 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 22 V C 1.714 177.799 176.094 -0.016 0.000 0.996 22 V CA 1.012 63.205 62.300 -0.178 0.000 1.138 22 V CB -0.088 31.670 31.823 -0.108 0.000 1.051 22 V HN 0.918 nan 8.190 nan 0.000 0.470 23 K N 3.710 124.105 120.400 -0.009 0.000 5.335 23 K HA -0.339 3.981 4.320 -0.000 0.000 0.272 23 K C 0.980 177.645 176.600 0.109 0.000 0.665 23 K CA 2.768 59.080 56.287 0.041 0.000 0.885 23 K CB -0.551 31.960 32.500 0.018 0.000 0.784 23 K HN 0.770 nan 8.250 nan 0.000 0.859 24 R N 1.358 121.922 120.500 0.107 0.000 3.311 24 R HA 0.139 4.479 4.340 -0.000 0.000 0.332 24 R C 0.674 177.210 176.300 0.394 0.000 1.317 24 R CA 0.150 56.360 56.100 0.183 0.000 1.192 24 R CB -0.111 30.057 30.300 -0.220 0.000 1.454 24 R HN 0.374 nan 8.270 nan 0.000 0.605 25 F N -1.812 118.223 119.950 0.141 0.000 2.811 25 F HA 0.431 4.958 4.527 0.000 0.000 0.301 25 F C 0.712 176.594 175.800 0.138 0.000 1.151 25 F CA -0.075 57.998 58.000 0.121 0.000 1.412 25 F CB 0.196 39.235 39.000 0.064 0.000 1.113 25 F HN 0.144 nan 8.300 nan 0.000 0.579 26 G N -0.647 108.070 108.800 -0.138 0.000 2.534 26 G HA2 0.394 4.354 3.960 -0.000 0.000 0.142 26 G HA3 0.394 4.354 3.960 -0.000 0.000 0.142 26 G C -0.221 174.692 174.900 0.022 0.000 1.178 26 G CA -0.082 44.841 45.100 -0.294 0.000 1.037 26 G HN 0.680 nan 8.290 nan 0.000 0.474 27 G N -2.029 106.749 108.800 -0.038 0.000 3.508 27 G HA2 0.598 4.558 3.960 -0.000 0.000 0.172 27 G HA3 0.598 4.558 3.960 -0.000 0.000 0.172 27 G C -0.194 174.788 174.900 0.137 0.000 1.231 27 G CA 1.140 46.323 45.100 0.140 0.000 1.218 27 G HN 1.250 nan 8.290 nan 0.000 0.709 28 E N -1.109 119.114 120.200 0.038 0.000 8.774 28 E HA -0.159 4.191 4.350 -0.000 0.000 0.169 28 E C 0.054 176.729 176.600 0.124 0.000 1.453 28 E CA 1.107 57.537 56.400 0.049 0.000 2.527 28 E CB -1.358 28.371 29.700 0.049 0.000 1.274 28 E HN 0.399 nan 8.360 nan 0.000 0.438 29 S N 0.278 116.045 115.700 0.113 0.000 2.526 29 S HA 0.251 4.721 4.470 -0.000 0.000 0.247 29 S C 1.021 175.720 174.600 0.165 0.000 1.076 29 S CA -0.018 58.273 58.200 0.152 0.000 1.105 29 S CB 0.048 63.309 63.200 0.101 0.000 0.793 29 S HN 0.313 nan 8.310 nan 0.000 0.458 30 V N 1.045 121.078 119.914 0.199 0.000 3.981 30 V HA 0.099 4.219 4.120 -0.000 0.000 0.186 30 V C 1.735 177.920 176.094 0.151 0.000 0.946 30 V CA 0.630 63.038 62.300 0.180 0.000 1.145 30 V CB -0.258 31.720 31.823 0.259 0.000 1.023 30 V HN 0.411 nan 8.190 nan 0.000 0.347 31 L N -0.896 120.397 121.223 0.116 0.000 2.590 31 L HA 0.508 4.848 4.340 -0.000 0.000 0.181 31 L C 1.140 177.996 176.870 -0.023 0.000 1.134 31 L CA 0.749 55.615 54.840 0.043 0.000 0.850 31 L CB -0.266 41.794 42.059 0.002 0.000 1.172 31 L HN 0.766 nan 8.230 nan 0.000 0.498 32 A N 0.989 123.756 122.820 -0.089 0.000 2.734 32 A HA 0.212 4.532 4.320 -0.000 0.000 0.294 32 A C 0.532 177.896 177.584 -0.366 0.000 1.455 32 A CA 0.556 52.455 52.037 -0.230 0.000 0.730 32 A CB -1.962 16.909 19.000 -0.215 0.000 1.077 32 A HN 1.127 nan 8.150 nan 0.000 0.448 33 G N -2.260 106.369 108.800 -0.284 0.000 2.484 33 G HA2 0.562 4.522 3.960 -0.000 0.000 0.685 33 G HA3 0.562 4.522 3.960 -0.000 0.000 0.685 33 G C 0.031 174.851 174.900 -0.133 0.000 1.294 33 G CA 0.683 45.623 45.100 -0.267 0.000 0.879 33 G HN 2.250 nan 8.290 nan 0.000 0.646 34 S N -0.242 115.408 115.700 -0.083 0.000 3.750 34 S HA 0.097 4.567 4.470 -0.000 0.000 0.117 34 S C 1.495 176.094 174.600 -0.002 0.000 0.847 34 S CA 0.649 58.837 58.200 -0.020 0.000 0.850 34 S CB -0.777 62.408 63.200 -0.024 0.000 1.149 34 S HN 1.141 nan 8.310 nan 0.000 0.694 35 I N 1.140 121.704 120.570 -0.010 0.000 2.623 35 I HA 0.012 4.182 4.170 -0.000 0.000 0.261 35 I C 0.841 176.970 176.117 0.020 0.000 1.204 35 I CA 1.156 62.453 61.300 -0.005 0.000 1.444 35 I CB -0.325 37.669 38.000 -0.010 0.000 1.094 35 I HN 0.549 nan 8.210 nan 0.000 0.451 36 I N -1.288 119.320 120.570 0.063 0.000 2.750 36 I HA 0.204 4.374 4.170 -0.000 0.000 0.308 36 I C 1.073 177.260 176.117 0.117 0.000 1.016 36 I CA -0.392 60.974 61.300 0.110 0.000 1.098 36 I CB 1.659 39.792 38.000 0.222 0.000 1.279 36 I HN -0.185 nan 8.210 nan 0.000 0.454 37 V N 4.591 124.571 119.914 0.110 0.000 2.548 37 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 37 V C 2.186 178.320 176.094 0.067 0.000 1.055 37 V CA 1.872 64.216 62.300 0.072 0.000 1.065 37 V CB -1.415 30.443 31.823 0.058 0.000 0.681 37 V HN 0.895 nan 8.190 nan 0.000 0.462 38 R N 0.905 121.475 120.500 0.118 0.000 2.056 38 R HA -0.021 4.319 4.340 -0.000 0.000 0.220 38 R C 1.185 177.426 176.300 -0.098 0.000 1.187 38 R CA 1.496 57.578 56.100 -0.029 0.000 0.932 38 R CB -0.611 29.597 30.300 -0.153 0.000 0.821 38 R HN 0.477 nan 8.270 nan 0.000 0.449 39 Q N -0.179 119.578 119.800 -0.072 0.000 2.430 39 Q HA -0.196 4.144 4.340 -0.000 0.000 0.333 39 Q C -0.033 175.834 176.000 -0.222 0.000 1.447 39 Q CA 0.651 56.448 55.803 -0.009 0.000 0.852 39 Q CB -0.455 28.308 28.738 0.043 0.000 1.101 39 Q HN 0.445 nan 8.270 nan 0.000 0.345 40 R N 1.202 121.374 120.500 -0.546 0.000 2.103 40 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 40 R C 0.868 177.099 176.300 -0.114 0.000 1.132 40 R CA 3.007 58.887 56.100 -0.367 0.000 0.925 40 R CB -0.422 29.628 30.300 -0.416 0.000 0.842 40 R HN 0.822 nan 8.270 nan 0.000 0.430 41 G N -3.201 105.593 108.800 -0.010 0.000 2.316 41 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 41 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 41 G C -1.142 173.821 174.900 0.104 0.000 1.399 41 G CA -0.195 44.935 45.100 0.050 0.000 0.833 41 G HN 0.611 nan 8.290 nan 0.000 0.565 42 T N -2.759 111.870 114.554 0.125 0.000 2.647 42 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 42 T C 0.464 175.274 174.700 0.183 0.000 1.126 42 T CA -0.395 61.797 62.100 0.152 0.000 1.040 42 T CB 1.828 70.802 68.868 0.177 0.000 1.472 42 T HN 0.509 nan 8.240 nan 0.000 0.500 43 K N -0.829 119.704 120.400 0.221 0.000 2.354 43 K HA 0.436 4.756 4.320 -0.000 0.000 0.194 43 K C -0.447 176.444 176.600 0.485 0.000 1.045 43 K CA 0.086 56.553 56.287 0.301 0.000 1.026 43 K CB 0.308 32.953 32.500 0.242 0.000 0.866 43 K HN 0.438 nan 8.250 nan 0.000 0.530 44 F N 0.602 120.670 119.950 0.195 0.000 2.004 44 F HA -0.007 4.520 4.527 0.000 0.000 0.263 44 F C -1.302 174.642 175.800 0.240 0.000 0.884 44 F CA -0.227 57.892 58.000 0.198 0.000 2.122 44 F CB -1.247 37.859 39.000 0.176 0.000 3.144 44 F HN 0.209 nan 8.300 nan 0.000 0.331 45 H N 0.685 119.732 119.070 -0.038 0.000 4.011 45 H HA 0.190 4.746 4.556 -0.000 0.000 0.259 45 H C 0.085 175.380 175.328 -0.055 0.000 0.620 45 H CA 0.846 56.835 56.048 -0.098 0.000 0.737 45 H CB -0.439 29.187 29.762 -0.226 0.000 1.214 45 H HN 0.812 nan 8.280 nan 0.000 0.297 46 A N 3.191 125.632 122.820 -0.631 0.000 2.680 46 A HA 0.506 4.826 4.320 -0.000 0.000 0.183 46 A C 2.020 179.305 177.584 -0.498 0.000 1.506 46 A CA 0.596 52.368 52.037 -0.442 0.000 1.119 46 A CB -0.403 18.494 19.000 -0.172 0.000 1.424 46 A HN 2.090 nan 8.150 nan 0.000 0.540 47 G N 0.557 108.983 108.800 -0.622 0.000 2.337 47 G HA2 0.042 4.002 3.960 -0.000 0.000 0.290 47 G HA3 0.042 4.002 3.960 -0.000 0.000 0.290 47 G C 0.719 175.535 174.900 -0.140 0.000 1.003 47 G CA 0.818 45.758 45.100 -0.267 0.000 0.825 47 G HN 1.965 nan 8.290 nan 0.000 0.509 48 A N -0.704 122.037 122.820 -0.131 0.000 2.587 48 A HA 0.459 4.779 4.320 -0.000 0.000 0.233 48 A C 0.544 178.092 177.584 -0.060 0.000 1.049 48 A CA 1.173 53.160 52.037 -0.084 0.000 0.754 48 A CB 0.100 19.059 19.000 -0.068 0.000 0.977 48 A HN 0.937 nan 8.150 nan 0.000 0.509 49 N N -0.457 118.213 118.700 -0.049 0.000 2.431 49 N HA 0.391 5.131 4.740 -0.000 0.000 0.275 49 N C -1.253 174.237 175.510 -0.033 0.000 1.091 49 N CA -0.909 52.117 53.050 -0.039 0.000 0.922 49 N CB 1.757 40.222 38.487 -0.036 0.000 1.666 49 N HN 0.434 nan 8.380 nan 0.000 0.484 50 V N 1.737 121.633 119.914 -0.029 0.000 2.644 50 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 50 V C 1.486 177.567 176.094 -0.023 0.000 1.053 50 V CA 1.390 63.675 62.300 -0.025 0.000 1.186 50 V CB -0.405 31.405 31.823 -0.022 0.000 0.895 50 V HN 1.071 nan 8.190 nan 0.000 0.490 51 G N 2.782 111.570 108.800 -0.021 0.000 3.035 51 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 51 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 51 G C 0.935 175.823 174.900 -0.021 0.000 1.524 51 G CA 0.645 45.734 45.100 -0.019 0.000 1.038 51 G HN 1.075 nan 8.290 nan 0.000 0.561 52 C N 1.874 121.161 119.300 -0.020 0.000 3.688 52 C HA 0.501 4.961 4.460 -0.000 0.000 0.294 52 C C 2.931 177.904 174.990 -0.029 0.000 1.278 52 C CA 2.912 61.917 59.018 -0.021 0.000 1.778 52 C CB -1.387 26.343 27.740 -0.018 0.000 2.148 52 C HN 2.765 nan 8.230 nan 0.000 0.473 53 G N 0.123 108.904 108.800 -0.031 0.000 2.596 53 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.334 53 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.334 53 G C 0.179 175.047 174.900 -0.054 0.000 1.351 53 G CA 0.871 45.945 45.100 -0.043 0.000 0.965 53 G HN 1.168 nan 8.290 nan 0.000 0.533 54 R N -0.303 120.155 120.500 -0.069 0.000 3.109 54 R HA -0.131 4.209 4.340 -0.000 0.000 0.241 54 R C 0.490 176.736 176.300 -0.089 0.000 0.882 54 R CA 1.280 57.329 56.100 -0.085 0.000 0.604 54 R CB -1.669 28.586 30.300 -0.075 0.000 1.040 54 R HN 0.928 nan 8.270 nan 0.000 0.480 55 D N -1.024 119.317 120.400 -0.100 0.000 2.228 55 D HA 0.269 4.909 4.640 -0.000 0.000 0.259 55 D C 0.624 176.910 176.300 -0.023 0.000 1.249 55 D CA 0.289 54.251 54.000 -0.063 0.000 0.997 55 D CB 0.491 41.238 40.800 -0.088 0.000 1.151 55 D HN 0.433 nan 8.370 nan 0.000 0.536 56 H N -3.512 115.501 119.070 -0.094 0.000 3.110 56 H HA 0.380 4.936 4.556 -0.000 0.000 0.277 56 H C -0.822 174.473 175.328 -0.054 0.000 1.571 56 H CA -0.154 55.854 56.048 -0.068 0.000 1.206 56 H CB 1.531 31.260 29.762 -0.054 0.000 1.852 56 H HN 0.300 nan 8.280 nan 0.000 0.629 57 T N 0.309 114.860 114.554 -0.006 0.000 4.643 57 T HA -0.016 4.334 4.350 -0.000 0.000 0.307 57 T C 0.783 175.379 174.700 -0.173 0.000 0.936 57 T CA 0.671 62.720 62.100 -0.087 0.000 0.626 57 T CB -0.496 68.336 68.868 -0.060 0.000 0.965 57 T HN 0.444 nan 8.240 nan 0.000 0.670 58 L N 1.655 122.529 121.223 -0.581 0.000 3.550 58 L HA -0.245 4.095 4.340 -0.000 0.000 0.078 58 L C 0.058 176.941 176.870 0.022 0.000 4.128 58 L CA 2.646 57.211 54.840 -0.458 0.000 0.980 58 L CB -1.396 40.202 42.059 -0.770 0.000 3.345 58 L HN 0.481 nan 8.230 nan 0.000 0.642 59 F N 0.382 120.353 119.950 0.036 0.000 2.537 59 F HA 0.305 4.832 4.527 -0.000 0.000 0.402 59 F C 0.928 176.805 175.800 0.128 0.000 1.005 59 F CA 0.458 58.487 58.000 0.048 0.000 1.203 59 F CB -1.374 37.647 39.000 0.034 0.000 0.955 59 F HN 0.519 nan 8.300 nan 0.000 0.547 60 A N 2.542 125.411 122.820 0.081 0.000 4.431 60 A HA 0.816 5.136 4.320 -0.000 0.000 0.247 60 A C 0.650 178.090 177.584 -0.240 0.000 0.974 60 A CA -0.377 51.465 52.037 -0.325 0.000 0.633 60 A CB 1.429 19.754 19.000 -1.125 0.000 1.698 60 A HN 0.437 nan 8.150 nan 0.000 0.843 61 K N -3.426 116.759 120.400 -0.358 0.000 2.765 61 K HA 0.432 4.752 4.320 -0.000 0.000 0.168 61 K C 0.511 176.966 176.600 -0.242 0.000 1.849 61 K CA 1.275 57.432 56.287 -0.216 0.000 1.350 61 K CB 1.008 33.436 32.500 -0.119 0.000 2.021 61 K HN 1.425 nan 8.250 nan 0.000 0.603 62 A N 0.001 122.639 122.820 -0.303 0.000 2.025 62 A HA 0.200 4.520 4.320 -0.000 0.000 0.162 62 A C -0.016 177.455 177.584 -0.188 0.000 1.995 62 A CA 0.705 52.582 52.037 -0.267 0.000 1.547 62 A CB 0.641 19.585 19.000 -0.093 0.000 1.629 62 A HN 0.190 nan 8.150 nan 0.000 0.309 63 D N -4.341 115.994 120.400 -0.109 0.000 3.861 63 D HA 0.442 5.082 4.640 -0.000 0.000 0.364 63 D C 0.641 177.151 176.300 0.351 0.000 1.563 63 D CA 1.088 55.178 54.000 0.150 0.000 0.940 63 D CB 0.222 41.179 40.800 0.261 0.000 1.496 63 D HN 0.824 nan 8.370 nan 0.000 0.588 64 G N -0.392 108.653 108.800 0.409 0.000 4.081 64 G HA2 0.112 4.072 3.960 -0.000 0.000 0.192 64 G HA3 0.112 4.072 3.960 -0.000 0.000 0.192 64 G C -0.672 174.368 174.900 0.234 0.000 0.917 64 G CA 0.649 45.979 45.100 0.384 0.000 0.915 64 G HN 0.493 nan 8.290 nan 0.000 0.330 65 K N -0.986 119.554 120.400 0.233 0.000 7.484 65 K HA 0.019 4.339 4.320 -0.000 0.000 0.590 65 K C -0.063 176.597 176.600 0.100 0.000 2.588 65 K CA 0.956 57.334 56.287 0.151 0.000 2.018 65 K CB -0.406 32.161 32.500 0.113 0.000 2.133 65 K HN 1.263 nan 8.250 nan 0.000 0.239 66 V N 0.393 120.364 119.914 0.096 0.000 6.977 66 V HA 0.100 4.220 4.120 -0.000 0.000 0.059 66 V C -1.285 174.893 176.094 0.139 0.000 0.824 66 V CA 0.567 62.908 62.300 0.068 0.000 0.593 66 V CB -0.106 31.705 31.823 -0.019 0.000 1.032 66 V HN 0.720 nan 8.190 nan 0.000 0.734 67 K N 1.457 121.961 120.400 0.174 0.000 2.319 67 K HA 0.396 4.716 4.320 -0.000 0.000 0.265 67 K C -0.174 176.611 176.600 0.307 0.000 1.000 67 K CA 0.929 57.355 56.287 0.231 0.000 0.943 67 K CB 0.667 33.294 32.500 0.211 0.000 0.950 67 K HN 0.842 nan 8.250 nan 0.000 0.485 68 F N 0.708 120.680 119.950 0.037 0.000 3.087 68 F HA 0.307 4.834 4.527 -0.000 0.000 0.371 68 F C 0.366 176.177 175.800 0.019 0.000 1.144 68 F CA 0.277 58.293 58.000 0.027 0.000 1.030 68 F CB -0.044 38.969 39.000 0.022 0.000 1.366 68 F HN 0.733 nan 8.300 nan 0.000 0.522 69 E N -0.642 119.207 120.200 -0.585 0.000 3.902 69 E HA 0.169 4.519 4.350 -0.000 0.000 0.247 69 E C 1.057 177.497 176.600 -0.266 0.000 1.284 69 E CA 0.455 56.515 56.400 -0.566 0.000 1.773 69 E CB -0.206 28.934 29.700 -0.933 0.000 1.684 69 E HN -0.063 nan 8.360 nan 0.000 0.762 70 V N 1.875 121.662 119.914 -0.211 0.000 2.214 70 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 70 V C 1.256 177.318 176.094 -0.052 0.000 1.051 70 V CA 1.879 64.118 62.300 -0.101 0.000 1.003 70 V CB -0.523 31.265 31.823 -0.058 0.000 0.635 70 V HN 0.211 nan 8.190 nan 0.000 0.447 71 K N 1.481 121.879 120.400 -0.003 0.000 3.000 71 K HA 0.338 4.658 4.320 -0.000 0.000 0.265 71 K C 0.604 177.198 176.600 -0.010 0.000 1.260 71 K CA 0.761 57.069 56.287 0.035 0.000 1.209 71 K CB -0.786 31.832 32.500 0.198 0.000 1.484 71 K HN 0.639 nan 8.250 nan 0.000 0.283 72 G N 1.940 110.715 108.800 -0.041 0.000 2.881 72 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.681 72 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.681 72 G C -2.141 172.737 174.900 -0.036 0.000 1.567 72 G CA -1.014 44.058 45.100 -0.046 0.000 1.013 72 G HN 0.165 nan 8.290 nan 0.000 0.580 73 P HA 0.099 nan 4.420 nan 0.000 0.242 73 P C 0.838 178.155 177.300 0.028 0.000 1.197 73 P CA 0.956 64.053 63.100 -0.006 0.000 0.765 73 P CB 0.167 31.861 31.700 -0.009 0.000 0.936 74 K N -0.804 119.605 120.400 0.015 0.000 2.082 74 K HA 0.429 4.749 4.320 -0.000 0.000 0.246 74 K C 0.729 177.347 176.600 0.030 0.000 1.061 74 K CA -0.308 55.994 56.287 0.026 0.000 0.952 74 K CB 0.533 33.037 32.500 0.007 0.000 1.513 74 K HN -0.117 nan 8.250 nan 0.000 0.631 75 N N -1.716 117.003 118.700 0.030 0.000 2.565 75 N HA 0.023 4.763 4.740 -0.000 0.000 0.328 75 N C -0.489 175.066 175.510 0.074 0.000 0.599 75 N CA -0.060 53.015 53.050 0.041 0.000 1.240 75 N CB 0.165 38.723 38.487 0.118 0.000 1.951 75 N HN 0.384 nan 8.380 nan 0.000 1.657 76 R N -0.694 119.874 120.500 0.113 0.000 4.018 76 R HA -0.217 4.123 4.340 -0.000 0.000 0.412 76 R C -0.302 176.123 176.300 0.209 0.000 1.112 76 R CA 1.673 57.852 56.100 0.132 0.000 1.358 76 R CB -1.518 28.824 30.300 0.069 0.000 1.925 76 R HN 0.160 nan 8.270 nan 0.000 0.561 77 K N 1.085 121.638 120.400 0.255 0.000 2.795 77 K HA -0.008 4.312 4.320 -0.000 0.000 0.223 77 K C 0.804 177.657 176.600 0.422 0.000 0.965 77 K CA 0.219 56.729 56.287 0.372 0.000 1.092 77 K CB -0.606 32.192 32.500 0.497 0.000 0.900 77 K HN 0.232 nan 8.250 nan 0.000 0.483 78 F N 1.012 121.069 119.950 0.178 0.000 2.346 78 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 78 F C 0.590 176.396 175.800 0.010 0.000 1.070 78 F CA 0.447 58.502 58.000 0.092 0.000 1.407 78 F CB -0.221 38.817 39.000 0.063 0.000 1.072 78 F HN 0.072 nan 8.300 nan 0.000 0.543 79 I N -1.147 119.413 120.570 -0.017 0.000 2.662 79 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 79 I C 1.047 177.072 176.117 -0.152 0.000 1.046 79 I CA -0.139 61.090 61.300 -0.118 0.000 1.361 79 I CB 1.086 39.106 38.000 0.033 0.000 1.429 79 I HN 0.048 nan 8.210 nan 0.000 0.558 80 S N 6.053 121.643 115.700 -0.184 0.000 3.320 80 S HA 0.362 4.832 4.470 -0.000 0.000 0.185 80 S C 0.627 175.235 174.600 0.013 0.000 1.028 80 S CA -0.522 57.580 58.200 -0.163 0.000 1.641 80 S CB -0.015 63.076 63.200 -0.181 0.000 0.630 80 S HN 0.750 nan 8.310 nan 0.000 0.555 81 I N 2.431 123.032 120.570 0.052 0.000 3.194 81 I HA 0.049 4.219 4.170 -0.000 0.000 0.283 81 I C 2.033 178.196 176.117 0.077 0.000 1.199 81 I CA 0.080 61.449 61.300 0.116 0.000 1.328 81 I CB 0.787 38.880 38.000 0.156 0.000 1.404 81 I HN 0.944 nan 8.210 nan 0.000 0.618 82 E N 3.450 123.702 120.200 0.087 0.000 2.171 82 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 82 E C 0.540 177.172 176.600 0.053 0.000 0.997 82 E CA 1.228 57.678 56.400 0.083 0.000 0.810 82 E CB -0.212 29.537 29.700 0.080 0.000 0.738 82 E HN 0.578 nan 8.360 nan 0.000 0.467 83 A N 1.983 124.828 122.820 0.042 0.000 2.376 83 A HA 0.058 4.378 4.320 -0.000 0.000 0.298 83 A C 0.250 177.836 177.584 0.003 0.000 1.271 83 A CA -0.439 51.610 52.037 0.021 0.000 0.926 83 A CB 0.170 19.180 19.000 0.017 0.000 1.141 83 A HN 0.319 nan 8.150 nan 0.000 0.539 84 E N 0.000 120.199 120.200 -0.002 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 84 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440