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 1vou_1_X DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQTE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.355 177.584 -0.382 0.000 1.274 2 A CA 0.000 51.779 52.037 -0.429 0.000 0.836 2 A CB 0.000 18.851 19.000 -0.249 0.000 0.831 3 H N -1.234 117.836 119.070 -0.001 0.000 3.086 3 H HA 0.812 5.368 4.556 -0.000 0.000 0.353 3 H C -0.995 174.332 175.328 -0.001 0.000 1.134 3 H CA -0.790 55.257 56.048 -0.001 0.000 1.248 3 H CB 0.819 30.581 29.762 -0.001 0.000 1.878 3 H HN 0.700 nan 8.280 nan 0.000 0.527 4 K N 1.266 121.752 120.400 0.144 0.000 2.399 4 K HA 0.656 4.976 4.320 0.000 0.000 0.260 4 K C -0.569 176.065 176.600 0.056 0.000 1.049 4 K CA -1.232 55.108 56.287 0.088 0.000 0.890 4 K CB 2.321 34.851 32.500 0.050 0.000 1.430 4 K HN 0.379 nan 8.250 nan 0.000 0.459 5 K N -0.439 119.982 120.400 0.036 0.000 1.874 5 K HA 0.447 4.767 4.320 0.000 0.000 0.255 5 K C -0.266 176.344 176.600 0.016 0.000 0.748 5 K CA -0.614 55.686 56.287 0.021 0.000 0.571 5 K CB 0.844 33.352 32.500 0.014 0.000 1.921 5 K HN 0.774 nan 8.250 nan 0.000 0.615 6 G N -0.231 108.576 108.800 0.011 0.000 2.642 6 G HA2 0.408 4.368 3.960 0.000 0.000 0.291 6 G HA3 0.408 4.368 3.960 0.000 0.000 0.291 6 G C 0.308 175.212 174.900 0.007 0.000 1.345 6 G CA 0.229 45.334 45.100 0.008 0.000 1.043 6 G HN 0.377 nan 8.290 nan 0.000 0.528 7 V N -1.157 118.761 119.914 0.006 0.000 1.999 7 V HA -0.261 3.859 4.120 0.000 0.000 0.091 7 V C 1.394 177.491 176.094 0.006 0.000 0.455 7 V CA 2.926 65.229 62.300 0.005 0.000 1.384 7 V CB -1.153 30.672 31.823 0.004 0.000 1.636 7 V HN 1.684 nan 8.190 nan 0.000 0.895 8 G N -2.648 106.156 108.800 0.008 0.000 2.522 8 G HA2 0.445 4.405 3.960 0.000 0.000 0.177 8 G HA3 0.445 4.405 3.960 0.000 0.000 0.177 8 G C 0.205 175.111 174.900 0.010 0.000 1.298 8 G CA 1.033 46.139 45.100 0.009 0.000 0.670 8 G HN 1.957 nan 8.290 nan 0.000 0.664 9 S N -1.759 113.948 115.700 0.013 0.000 3.522 9 S HA 0.088 4.558 4.470 0.000 0.000 0.829 9 S C -0.219 174.388 174.600 0.012 0.000 1.219 9 S CA 1.294 59.502 58.200 0.012 0.000 1.016 9 S CB -1.125 62.080 63.200 0.008 0.000 0.587 9 S HN 1.985 nan 8.310 nan 0.000 0.357 10 S N 2.624 118.330 115.700 0.010 0.000 2.856 10 S HA 0.355 4.825 4.470 0.000 0.000 0.140 10 S C -1.167 173.433 174.600 0.001 0.000 0.931 10 S CA -0.335 57.869 58.200 0.007 0.000 0.993 10 S CB -0.327 62.879 63.200 0.011 0.000 1.688 10 S HN 0.764 nan 8.310 nan 0.000 0.529 11 K N 1.578 121.978 120.400 -0.000 0.000 2.259 11 K HA 0.509 4.829 4.320 0.000 0.000 0.249 11 K C 0.394 176.992 176.600 -0.005 0.000 0.942 11 K CA -0.966 55.319 56.287 -0.003 0.000 0.816 11 K CB 1.400 33.899 32.500 -0.002 0.000 1.155 11 K HN 0.453 nan 8.250 nan 0.000 0.428 12 N N -0.393 118.303 118.700 -0.007 0.000 2.318 12 N HA 0.343 5.083 4.740 0.000 0.000 0.283 12 N C 0.037 175.544 175.510 -0.006 0.000 1.306 12 N CA -0.568 52.478 53.050 -0.007 0.000 0.941 12 N CB 0.338 38.819 38.487 -0.009 0.000 1.059 12 N HN 0.597 nan 8.380 nan 0.000 0.496 13 G N -1.055 107.742 108.800 -0.006 0.000 2.649 13 G HA2 0.618 4.578 3.960 0.000 0.000 0.290 13 G HA3 0.618 4.578 3.960 0.000 0.000 0.290 13 G C -1.740 173.156 174.900 -0.007 0.000 1.426 13 G CA -0.344 44.753 45.100 -0.005 0.000 0.794 13 G HN 0.471 nan 8.290 nan 0.000 0.483 14 R N -0.422 120.075 120.500 -0.006 0.000 2.644 14 R HA 0.591 4.931 4.340 0.000 0.000 0.257 14 R C -1.814 174.481 176.300 -0.008 0.000 1.082 14 R CA -0.362 55.733 56.100 -0.008 0.000 0.927 14 R CB 1.755 32.049 30.300 -0.010 0.000 1.258 14 R HN 0.651 nan 8.270 nan 0.000 0.459 15 D N -0.293 120.102 120.400 -0.009 0.000 3.009 15 D HA 0.679 5.319 4.640 0.000 0.000 0.318 15 D C -1.049 175.243 176.300 -0.013 0.000 1.273 15 D CA -0.112 53.883 54.000 -0.009 0.000 1.001 15 D CB 1.695 42.493 40.800 -0.005 0.000 1.411 15 D HN 0.569 nan 8.370 nan 0.000 0.577 16 S N -1.341 114.351 115.700 -0.013 0.000 2.727 16 S HA 0.490 4.960 4.470 0.000 0.000 0.278 16 S C -1.572 173.020 174.600 -0.014 0.000 1.186 16 S CA -1.035 57.154 58.200 -0.018 0.000 0.836 16 S CB 0.789 63.971 63.200 -0.029 0.000 1.186 16 S HN 0.357 nan 8.310 nan 0.000 0.499 17 N N 1.538 120.228 118.700 -0.018 0.000 2.419 17 N HA 0.354 5.094 4.740 0.000 0.000 0.264 17 N C -1.885 173.614 175.510 -0.018 0.000 1.031 17 N CA -1.544 51.500 53.050 -0.010 0.000 0.951 17 N CB 1.239 39.719 38.487 -0.011 0.000 1.101 17 N HN 0.433 nan 8.380 nan 0.000 0.488 18 P HA -0.079 nan 4.420 nan 0.000 0.208 18 P C -0.754 176.525 177.300 -0.035 0.000 1.203 18 P CA 0.729 63.821 63.100 -0.013 0.000 0.920 18 P CB 0.314 32.078 31.700 0.107 0.000 0.769 19 K N -1.394 119.049 120.400 0.072 0.000 4.361 19 K HA -0.171 4.149 4.320 0.000 0.000 0.294 19 K C -0.933 175.701 176.600 0.058 0.000 0.970 19 K CA 0.585 56.914 56.287 0.070 0.000 0.913 19 K CB -2.669 29.837 32.500 0.009 0.000 1.583 19 K HN 0.277 nan 8.250 nan 0.000 0.438 20 Y N 0.776 121.058 120.300 -0.031 0.000 2.379 20 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 20 Y C 1.202 177.077 175.900 -0.042 0.000 1.238 20 Y CA -0.533 57.548 58.100 -0.031 0.000 1.405 20 Y CB 0.613 39.054 38.460 -0.031 0.000 1.310 20 Y HN 0.341 nan 8.280 nan 0.000 0.569 21 L N 1.776 123.062 121.223 0.105 0.000 2.752 21 L HA 0.373 4.713 4.340 0.000 0.000 0.257 21 L C 0.004 176.885 176.870 0.018 0.000 0.968 21 L CA 0.470 55.329 54.840 0.032 0.000 0.953 21 L CB 1.161 43.228 42.059 0.014 0.000 1.286 21 L HN 0.840 nan 8.230 nan 0.000 0.443 22 G N 2.716 111.508 108.800 -0.013 0.000 3.942 22 G HA2 0.022 3.982 3.960 0.000 0.000 0.219 22 G HA3 0.022 3.982 3.960 0.000 0.000 0.219 22 G C 0.321 175.210 174.900 -0.018 0.000 0.869 22 G CA 0.596 45.713 45.100 0.028 0.000 0.851 22 G HN 1.278 nan 8.290 nan 0.000 0.560 23 V N -0.368 119.507 119.914 -0.066 0.000 5.898 23 V HA -0.193 3.927 4.120 0.000 0.000 0.185 23 V C 1.152 177.235 176.094 -0.019 0.000 0.709 23 V CA 1.657 63.904 62.300 -0.088 0.000 0.601 23 V CB -2.434 29.263 31.823 -0.210 0.000 0.554 23 V HN 1.233 nan 8.190 nan 0.000 0.405 24 K N 2.340 122.750 120.400 0.017 0.000 1.830 24 K HA -0.304 4.016 4.320 0.000 0.000 0.112 24 K C 0.923 177.568 176.600 0.075 0.000 1.153 24 K CA 2.603 58.915 56.287 0.041 0.000 0.408 24 K CB -0.634 31.881 32.500 0.024 0.000 0.588 24 K HN 1.149 nan 8.250 nan 0.000 0.935 25 K N 1.700 122.136 120.400 0.060 0.000 2.034 25 K HA 0.164 4.484 4.320 0.000 0.000 0.225 25 K C -0.575 176.016 176.600 -0.015 0.000 1.190 25 K CA 0.534 56.840 56.287 0.032 0.000 1.152 25 K CB -0.723 31.793 32.500 0.026 0.000 1.300 25 K HN 0.362 nan 8.250 nan 0.000 0.268 26 F N 1.586 121.399 119.950 -0.228 0.000 3.034 26 F HA 0.304 4.831 4.527 -0.000 0.000 0.371 26 F C 0.982 176.612 175.800 -0.283 0.000 1.233 26 F CA 0.107 57.944 58.000 -0.271 0.000 1.134 26 F CB 1.066 39.984 39.000 -0.138 0.000 1.495 26 F HN 0.640 nan 8.300 nan 0.000 0.563 27 G N 3.464 111.692 108.800 -0.953 0.000 4.116 27 G HA2 -0.129 3.831 3.960 0.000 0.000 0.257 27 G HA3 -0.129 3.831 3.960 0.000 0.000 0.257 27 G C 1.310 176.150 174.900 -0.100 0.000 1.857 27 G CA 1.296 46.011 45.100 -0.642 0.000 1.973 27 G HN 2.147 nan 8.290 nan 0.000 0.865 28 G N -1.541 107.249 108.800 -0.016 0.000 2.145 28 G HA2 0.349 4.309 3.960 0.000 0.000 0.203 28 G HA3 0.349 4.309 3.960 0.000 0.000 0.203 28 G C 0.216 175.197 174.900 0.135 0.000 1.096 28 G CA 1.033 46.243 45.100 0.184 0.000 1.282 28 G HN 1.883 nan 8.290 nan 0.000 0.474 29 E N -1.698 118.580 120.200 0.130 0.000 4.788 29 E HA -0.193 4.157 4.350 0.000 0.000 0.194 29 E C 0.297 176.957 176.600 0.100 0.000 1.477 29 E CA 1.391 57.847 56.400 0.093 0.000 2.443 29 E CB -1.344 28.394 29.700 0.063 0.000 2.075 29 E HN 1.392 nan 8.360 nan 0.000 0.466 30 V N 2.133 122.090 119.914 0.072 0.000 2.294 30 V HA 0.137 4.257 4.120 0.000 0.000 0.258 30 V C 1.446 177.569 176.094 0.050 0.000 1.080 30 V CA 0.046 62.382 62.300 0.060 0.000 1.128 30 V CB 0.543 32.396 31.823 0.049 0.000 1.323 30 V HN 0.465 nan 8.190 nan 0.000 0.498 31 V N 2.744 122.693 119.914 0.058 0.000 2.270 31 V HA -0.065 4.055 4.120 0.000 0.000 0.218 31 V C 1.383 177.496 176.094 0.031 0.000 0.997 31 V CA 2.413 64.746 62.300 0.054 0.000 1.019 31 V CB -0.506 31.362 31.823 0.076 0.000 0.657 31 V HN 0.937 nan 8.190 nan 0.000 0.470 32 K N -1.427 118.986 120.400 0.022 0.000 2.828 32 K HA 0.573 4.893 4.320 0.000 0.000 0.299 32 K C 0.006 176.604 176.600 -0.005 0.000 2.714 32 K CA -0.058 56.231 56.287 0.004 0.000 1.435 32 K CB 0.102 32.601 32.500 -0.002 0.000 3.131 32 K HN 1.515 nan 8.250 nan 0.000 0.496 33 A N 0.699 123.515 122.820 -0.008 0.000 2.435 33 A HA 0.351 4.671 4.320 0.000 0.000 0.686 33 A C 0.727 178.277 177.584 -0.057 0.000 0.138 33 A CA 1.120 53.152 52.037 -0.009 0.000 0.025 33 A CB -2.013 16.999 19.000 0.020 0.000 3.974 33 A HN 2.233 nan 8.150 nan 0.000 0.548 34 G N 1.856 110.571 108.800 -0.142 0.000 2.531 34 G HA2 -0.104 3.856 3.960 0.000 0.000 0.283 34 G HA3 -0.104 3.856 3.960 0.000 0.000 0.283 34 G C -0.036 174.735 174.900 -0.215 0.000 1.068 34 G CA 0.367 45.313 45.100 -0.257 0.000 1.273 34 G HN 1.594 nan 8.290 nan 0.000 0.532 35 N N 0.181 118.728 118.700 -0.256 0.000 2.509 35 N HA 0.053 4.793 4.740 0.000 0.000 0.239 35 N C 1.926 177.320 175.510 -0.194 0.000 1.215 35 N CA 0.082 53.021 53.050 -0.184 0.000 0.882 35 N CB 0.256 38.653 38.487 -0.151 0.000 1.189 35 N HN 0.644 nan 8.380 nan 0.000 0.490 36 I N -0.137 120.319 120.570 -0.190 0.000 2.567 36 I HA -0.077 4.093 4.170 0.000 0.000 0.257 36 I C 0.109 176.108 176.117 -0.197 0.000 1.184 36 I CA 1.224 62.438 61.300 -0.143 0.000 1.451 36 I CB 0.268 38.236 38.000 -0.053 0.000 1.089 36 I HN 0.059 nan 8.210 nan 0.000 0.441 37 L N 0.605 121.672 121.223 -0.259 0.000 2.529 37 L HA 0.207 4.548 4.340 0.000 0.000 0.260 37 L C 0.932 177.624 176.870 -0.296 0.000 0.997 37 L CA -0.222 54.349 54.840 -0.449 0.000 0.885 37 L CB 1.505 42.929 42.059 -1.058 0.000 1.185 37 L HN -0.152 nan 8.230 nan 0.000 0.442 38 V N 3.415 123.192 119.914 -0.228 0.000 2.495 38 V HA -0.333 3.787 4.120 0.000 0.000 0.260 38 V C 2.376 178.393 176.094 -0.127 0.000 1.097 38 V CA 2.146 64.356 62.300 -0.151 0.000 1.105 38 V CB -0.718 31.030 31.823 -0.125 0.000 0.678 38 V HN 0.702 nan 8.190 nan 0.000 0.469 39 R N -0.992 119.413 120.500 -0.159 0.000 2.073 39 R HA -0.012 4.328 4.340 0.000 0.000 0.229 39 R C 1.064 177.327 176.300 -0.061 0.000 1.120 39 R CA 0.569 56.610 56.100 -0.098 0.000 0.967 39 R CB -0.009 30.235 30.300 -0.093 0.000 0.862 39 R HN 0.613 nan 8.270 nan 0.000 0.436 40 Q N -1.051 118.705 119.800 -0.074 0.000 0.510 40 Q HA -0.228 4.112 4.340 0.000 0.000 0.336 40 Q C -0.812 175.210 176.000 0.035 0.000 1.081 40 Q CA 1.886 57.681 55.803 -0.013 0.000 0.304 40 Q CB -0.828 27.895 28.738 -0.025 0.000 5.529 40 Q HN 0.514 nan 8.270 nan 0.000 0.334 41 R N -1.316 119.208 120.500 0.040 0.000 2.780 41 R HA 0.633 4.973 4.340 0.000 0.000 0.280 41 R C -0.203 176.117 176.300 0.034 0.000 1.016 41 R CA 0.044 56.171 56.100 0.045 0.000 0.854 41 R CB 0.027 30.368 30.300 0.070 0.000 1.293 41 R HN 0.871 nan 8.270 nan 0.000 0.483 42 G N -0.574 108.247 108.800 0.033 0.000 2.667 42 G HA2 0.391 4.351 3.960 0.000 0.000 0.250 42 G HA3 0.391 4.351 3.960 0.000 0.000 0.250 42 G C -0.321 174.597 174.900 0.031 0.000 1.212 42 G CA 0.651 45.770 45.100 0.031 0.000 0.874 42 G HN 0.607 nan 8.290 nan 0.000 0.561 43 T N -1.496 113.077 114.554 0.032 0.000 3.312 43 T HA 0.131 4.481 4.350 0.000 0.000 0.266 43 T C 1.297 176.026 174.700 0.048 0.000 0.849 43 T CA 0.530 62.646 62.100 0.027 0.000 0.897 43 T CB -0.151 68.716 68.868 -0.000 0.000 1.251 43 T HN 0.798 nan 8.240 nan 0.000 0.564 44 K N 0.061 120.500 120.400 0.065 0.000 11.112 44 K HA -0.272 4.048 4.320 0.000 0.000 0.520 44 K C -0.739 175.973 176.600 0.186 0.000 0.409 44 K CA 1.985 58.342 56.287 0.117 0.000 1.888 44 K CB -1.074 31.498 32.500 0.120 0.000 0.791 44 K HN 0.302 nan 8.250 nan 0.000 1.246 45 F N 2.406 122.379 119.950 0.038 0.000 2.824 45 F HA 0.334 4.861 4.527 -0.000 0.000 0.375 45 F C -0.725 175.109 175.800 0.057 0.000 1.190 45 F CA -0.872 57.155 58.000 0.046 0.000 1.180 45 F CB 1.033 40.055 39.000 0.037 0.000 1.477 45 F HN -0.030 nan 8.300 nan 0.000 0.542 46 K N 3.215 123.294 120.400 -0.535 0.000 2.237 46 K HA -0.115 4.205 4.320 0.000 0.000 0.249 46 K C 0.929 177.357 176.600 -0.286 0.000 1.351 46 K CA 0.689 56.756 56.287 -0.368 0.000 1.325 46 K CB 0.056 32.363 32.500 -0.322 0.000 0.752 46 K HN 0.745 nan 8.250 nan 0.000 0.510 47 A N 2.341 125.118 122.820 -0.073 0.000 2.081 47 A HA 0.163 4.483 4.320 0.000 0.000 0.214 47 A C 1.214 178.812 177.584 0.024 0.000 1.158 47 A CA 1.107 53.164 52.037 0.034 0.000 0.724 47 A CB 0.161 19.209 19.000 0.079 0.000 0.826 47 A HN 0.858 nan 8.150 nan 0.000 0.463 48 G N -0.747 108.054 108.800 0.001 0.000 2.167 48 G HA2 -0.160 3.800 3.960 0.000 0.000 0.194 48 G HA3 -0.160 3.800 3.960 0.000 0.000 0.194 48 G C -0.015 174.897 174.900 0.021 0.000 1.027 48 G CA 0.240 45.349 45.100 0.015 0.000 0.717 48 G HN 0.498 nan 8.290 nan 0.000 0.501 49 Q N -0.460 119.349 119.800 0.016 0.000 2.870 49 Q HA 0.610 4.950 4.340 0.000 0.000 0.193 49 Q C 1.180 177.187 176.000 0.011 0.000 1.148 49 Q CA 1.566 57.378 55.803 0.014 0.000 1.212 49 Q CB 0.359 29.104 28.738 0.011 0.000 1.290 49 Q HN 1.838 nan 8.270 nan 0.000 0.686 50 G N -2.641 106.161 108.800 0.004 0.000 2.359 50 G HA2 0.062 4.021 3.960 0.000 0.000 0.303 50 G HA3 0.062 4.021 3.960 0.000 0.000 0.303 50 G C -1.497 173.402 174.900 -0.002 0.000 1.293 50 G CA -0.683 44.417 45.100 -0.001 0.000 0.964 50 G HN 0.468 nan 8.290 nan 0.000 0.531 51 V N 1.293 121.204 119.914 -0.005 0.000 2.715 51 V HA 0.554 4.674 4.120 0.000 0.000 0.299 51 V C 1.458 177.553 176.094 0.001 0.000 1.054 51 V CA 1.596 63.893 62.300 -0.005 0.000 1.077 51 V CB 0.398 32.217 31.823 -0.008 0.000 0.972 51 V HN 2.724 nan 8.190 nan 0.000 0.484 52 G N 4.309 113.109 108.800 0.001 0.000 2.758 52 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 52 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 52 G C -0.427 174.476 174.900 0.005 0.000 1.389 52 G CA -0.237 44.864 45.100 0.003 0.000 0.845 52 G HN 1.302 nan 8.290 nan 0.000 0.572 53 M N 1.105 120.708 119.600 0.005 0.000 2.238 53 M HA 0.603 5.083 4.480 0.000 0.000 0.350 53 M C 0.887 177.192 176.300 0.008 0.000 1.321 53 M CA 1.064 56.367 55.300 0.005 0.000 1.097 53 M CB 0.862 33.464 32.600 0.003 0.000 1.713 53 M HN 1.978 nan 8.290 nan 0.000 0.455 54 G N 1.798 110.604 108.800 0.010 0.000 3.183 54 G HA2 0.482 4.442 3.960 0.000 0.000 0.140 54 G HA3 0.482 4.442 3.960 0.000 0.000 0.140 54 G C -1.087 173.824 174.900 0.017 0.000 1.209 54 G CA -0.892 44.217 45.100 0.015 0.000 1.438 54 G HN 0.746 nan 8.290 nan 0.000 0.700 55 R N 0.341 120.857 120.500 0.026 0.000 1.449 55 R HA -0.084 4.256 4.340 0.000 0.000 0.409 55 R C -1.105 175.226 176.300 0.051 0.000 1.293 55 R CA 0.573 56.694 56.100 0.034 0.000 1.031 55 R CB -0.975 29.344 30.300 0.032 0.000 3.144 55 R HN 0.730 nan 8.270 nan 0.000 0.495 56 D N 2.514 122.952 120.400 0.062 0.000 2.479 56 D HA -0.091 4.549 4.640 0.000 0.000 0.257 56 D C -0.070 176.324 176.300 0.157 0.000 1.230 56 D CA 0.430 54.486 54.000 0.094 0.000 0.912 56 D CB 0.250 41.090 40.800 0.067 0.000 1.130 56 D HN 0.459 nan 8.370 nan 0.000 0.515 57 H N 3.306 122.414 119.070 0.063 0.000 3.276 57 H HA 0.015 4.571 4.556 0.000 0.000 0.247 57 H C 0.334 175.723 175.328 0.103 0.000 0.991 57 H CA 0.407 56.501 56.048 0.078 0.000 1.431 57 H CB 0.485 30.284 29.762 0.062 0.000 1.548 57 H HN 0.381 nan 8.280 nan 0.000 0.513 58 T N 3.409 118.171 114.554 0.348 0.000 3.601 58 T HA 0.025 4.375 4.350 0.000 0.000 0.242 58 T C -0.314 174.613 174.700 0.378 0.000 0.958 58 T CA -0.297 61.983 62.100 0.300 0.000 1.120 58 T CB 0.303 69.314 68.868 0.238 0.000 1.154 58 T HN 0.405 nan 8.240 nan 0.000 0.375 59 L N 2.113 123.597 121.223 0.435 0.000 3.460 59 L HA -0.114 4.226 4.340 0.000 0.000 0.626 59 L C -0.822 176.212 176.870 0.273 0.000 1.036 59 L CA 0.711 55.740 54.840 0.316 0.000 1.167 59 L CB -1.297 40.867 42.059 0.175 0.000 1.331 59 L HN 0.540 nan 8.230 nan 0.000 0.754 60 F N 1.254 121.262 119.950 0.097 0.000 2.883 60 F HA 0.630 5.157 4.527 -0.000 0.000 0.383 60 F C 0.764 176.483 175.800 -0.134 0.000 1.342 60 F CA -0.181 57.830 58.000 0.018 0.000 1.150 60 F CB 0.377 39.466 39.000 0.149 0.000 2.189 60 F HN 0.482 nan 8.300 nan 0.000 0.593 61 A N 2.599 125.167 122.820 -0.421 0.000 2.587 61 A HA 0.376 4.696 4.320 0.000 0.000 0.233 61 A C 0.135 177.666 177.584 -0.089 0.000 1.049 61 A CA 0.866 52.669 52.037 -0.391 0.000 0.754 61 A CB 0.504 19.236 19.000 -0.447 0.000 0.977 61 A HN 0.780 nan 8.150 nan 0.000 0.509 62 L N 0.539 121.743 121.223 -0.031 0.000 1.509 62 L HA 0.226 4.566 4.340 0.000 0.000 0.076 62 L C 0.685 177.567 176.870 0.020 0.000 1.566 62 L CA 1.187 56.042 54.840 0.025 0.000 1.065 62 L CB -0.475 41.642 42.059 0.097 0.000 2.100 62 L HN 0.786 nan 8.230 nan 0.000 0.434 63 S N -0.887 114.865 115.700 0.087 0.000 3.144 63 S HA 0.327 4.797 4.470 0.000 0.000 0.325 63 S C -1.249 173.433 174.600 0.137 0.000 1.161 63 S CA -0.465 57.783 58.200 0.081 0.000 0.920 63 S CB 1.810 65.045 63.200 0.059 0.000 1.340 63 S HN 0.362 nan 8.310 nan 0.000 0.681 64 D N -0.645 119.814 120.400 0.098 0.000 2.314 64 D HA 0.504 5.144 4.640 0.000 0.000 0.252 64 D C 0.992 177.351 176.300 0.099 0.000 1.295 64 D CA 1.100 55.160 54.000 0.100 0.000 0.995 64 D CB 0.187 41.024 40.800 0.063 0.000 1.125 64 D HN 0.529 nan 8.370 nan 0.000 0.537 65 G N -1.356 107.480 108.800 0.059 0.000 2.645 65 G HA2 0.138 4.098 3.960 0.000 0.000 0.210 65 G HA3 0.138 4.098 3.960 0.000 0.000 0.210 65 G C -0.891 174.013 174.900 0.007 0.000 1.304 65 G CA -0.101 45.010 45.100 0.019 0.000 0.556 65 G HN 0.570 nan 8.290 nan 0.000 1.003 66 K N -1.022 119.383 120.400 0.009 0.000 7.179 66 K HA 0.055 4.375 4.320 0.000 0.000 0.702 66 K C -1.260 175.339 176.600 -0.003 0.000 2.556 66 K CA 0.392 56.684 56.287 0.009 0.000 1.884 66 K CB -1.007 31.500 32.500 0.011 0.000 2.172 66 K HN 0.862 nan 8.250 nan 0.000 0.261 67 V N 2.630 122.546 119.914 0.003 0.000 3.236 67 V HA 0.537 4.657 4.120 0.000 0.000 0.287 67 V C 0.385 176.490 176.094 0.018 0.000 1.491 67 V CA -0.180 62.118 62.300 -0.003 0.000 1.037 67 V CB 2.001 33.815 31.823 -0.015 0.000 1.160 67 V HN 1.335 nan 8.190 nan 0.000 0.453 68 V N 2.465 122.380 119.914 0.002 0.000 1.069 68 V HA -0.297 3.823 4.120 0.000 0.000 0.108 68 V C 0.433 176.611 176.094 0.140 0.000 1.024 68 V CA 2.005 64.324 62.300 0.031 0.000 2.836 68 V CB -1.617 30.229 31.823 0.038 0.000 0.615 68 V HN 1.655 nan 8.190 nan 0.000 0.190 69 F N -1.713 118.213 119.950 -0.041 0.000 3.064 69 F HA 0.638 5.165 4.527 0.000 0.000 0.353 69 F C 1.511 177.299 175.800 -0.020 0.000 1.393 69 F CA -0.771 57.212 58.000 -0.030 0.000 1.080 69 F CB 1.291 40.272 39.000 -0.031 0.000 1.619 69 F HN 0.447 nan 8.300 nan 0.000 0.465 70 I N 1.165 121.477 120.570 -0.430 0.000 3.291 70 I HA -0.174 3.996 4.170 0.000 0.000 0.279 70 I C 1.875 177.877 176.117 -0.192 0.000 1.294 70 I CA 0.231 61.295 61.300 -0.392 0.000 1.428 70 I CB -0.803 36.816 38.000 -0.634 0.000 1.070 70 I HN 0.504 nan 8.210 nan 0.000 0.478 71 N N 2.021 120.673 118.700 -0.079 0.000 1.997 71 N HA -0.190 4.550 4.740 0.000 0.000 0.198 71 N C 1.554 177.062 175.510 -0.003 0.000 1.070 71 N CA 1.683 54.731 53.050 -0.004 0.000 0.864 71 N CB 0.197 38.729 38.487 0.074 0.000 1.066 71 N HN 0.162 nan 8.380 nan 0.000 0.425 72 K N -0.291 120.121 120.400 0.020 0.000 3.134 72 K HA 0.351 4.671 4.320 0.000 0.000 0.164 72 K C 0.524 177.128 176.600 0.006 0.000 1.133 72 K CA 0.400 56.697 56.287 0.017 0.000 1.402 72 K CB -0.811 31.709 32.500 0.034 0.000 1.945 72 K HN 0.436 nan 8.250 nan 0.000 0.482 73 G N 0.688 109.495 108.800 0.012 0.000 2.702 73 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 73 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 73 G C -0.646 174.257 174.900 0.005 0.000 1.463 73 G CA -0.582 44.522 45.100 0.006 0.000 0.890 73 G HN 0.149 nan 8.290 nan 0.000 0.534 74 K N 0.436 120.838 120.400 0.004 0.000 2.916 74 K HA 0.832 5.152 4.320 0.000 0.000 0.183 74 K C 1.391 177.983 176.600 -0.014 0.000 1.138 74 K CA 0.744 57.028 56.287 -0.005 0.000 1.346 74 K CB -0.301 32.203 32.500 0.008 0.000 1.866 74 K HN 1.116 nan 8.250 nan 0.000 0.503 75 G N -2.315 106.486 108.800 0.002 0.000 3.645 75 G HA2 0.332 4.292 3.960 0.000 0.000 0.122 75 G HA3 0.332 4.292 3.960 0.000 0.000 0.122 75 G C -0.023 174.931 174.900 0.090 0.000 1.252 75 G CA 0.732 45.848 45.100 0.027 0.000 1.225 75 G HN 1.124 nan 8.290 nan 0.000 0.541 76 A N 0.074 122.969 122.820 0.126 0.000 2.861 76 A HA -0.197 4.123 4.320 0.000 0.000 0.261 76 A C 0.955 178.661 177.584 0.204 0.000 1.351 76 A CA 2.057 54.193 52.037 0.163 0.000 0.904 76 A CB -2.375 16.689 19.000 0.107 0.000 1.076 76 A HN 1.589 nan 8.150 nan 0.000 0.729 77 R N -1.566 119.094 120.500 0.266 0.000 2.537 77 R HA 0.481 4.821 4.340 0.000 0.000 0.280 77 R C 0.714 177.141 176.300 0.211 0.000 1.058 77 R CA 0.137 56.381 56.100 0.240 0.000 1.057 77 R CB 0.114 30.560 30.300 0.242 0.000 0.973 77 R HN 0.458 nan 8.270 nan 0.000 0.438 78 F N 2.779 122.748 119.950 0.031 0.000 2.161 78 F HA -0.082 4.445 4.527 0.000 0.000 0.300 78 F C 1.200 176.955 175.800 -0.075 0.000 1.089 78 F CA 0.853 58.845 58.000 -0.013 0.000 1.282 78 F CB 0.273 39.265 39.000 -0.012 0.000 1.010 78 F HN 0.557 nan 8.300 nan 0.000 0.485 79 I N 1.041 121.677 120.570 0.109 0.000 2.578 79 I HA -0.102 4.068 4.170 0.000 0.000 0.286 79 I C 1.365 177.356 176.117 -0.209 0.000 1.126 79 I CA 0.440 61.733 61.300 -0.010 0.000 1.380 79 I CB 0.497 38.552 38.000 0.093 0.000 1.408 79 I HN 0.195 nan 8.210 nan 0.000 0.532 80 S N 6.606 122.145 115.700 -0.268 0.000 2.436 80 S HA -0.128 4.342 4.470 0.000 0.000 0.215 80 S C 1.442 175.887 174.600 -0.259 0.000 1.047 80 S CA 2.281 60.268 58.200 -0.355 0.000 1.086 80 S CB 0.111 63.126 63.200 -0.309 0.000 1.072 80 S HN 0.821 nan 8.310 nan 0.000 0.411 81 I N -2.645 117.820 120.570 -0.175 0.000 5.473 81 I HA 0.242 4.412 4.170 0.000 0.000 0.357 81 I C 0.987 177.071 176.117 -0.054 0.000 1.098 81 I CA 0.507 61.752 61.300 -0.092 0.000 1.647 81 I CB 0.041 37.965 38.000 -0.128 0.000 2.069 81 I HN 0.467 nan 8.210 nan 0.000 0.703 82 E N 0.695 120.847 120.200 -0.079 0.000 2.629 82 E HA 0.354 4.704 4.350 0.000 0.000 0.196 82 E C 0.582 177.148 176.600 -0.056 0.000 0.977 82 E CA 0.508 56.879 56.400 -0.049 0.000 1.663 82 E CB 0.770 30.442 29.700 -0.047 0.000 2.258 82 E HN 0.325 nan 8.360 nan 0.000 1.079 83 A N 0.600 123.362 122.820 -0.097 0.000 2.425 83 A HA 0.588 4.908 4.320 0.000 0.000 0.242 83 A C 0.654 178.196 177.584 -0.070 0.000 1.077 83 A CA 0.855 52.834 52.037 -0.098 0.000 0.781 83 A CB 0.745 19.653 19.000 -0.153 0.000 1.020 83 A HN 0.410 nan 8.150 nan 0.000 0.494 84 A N 0.021 122.817 122.820 -0.040 0.000 2.018 84 A HA 0.100 4.420 4.320 0.000 0.000 0.165 84 A C 1.520 179.124 177.584 0.033 0.000 1.969 84 A CA 0.891 52.942 52.037 0.024 0.000 1.528 84 A CB -0.889 18.163 19.000 0.086 0.000 1.630 84 A HN 0.808 nan 8.150 nan 0.000 0.325 85 Q N 0.507 120.309 119.800 0.005 0.000 1.889 85 Q HA 0.031 4.371 4.340 0.000 0.000 0.211 85 Q C -0.290 175.703 176.000 -0.012 0.000 0.988 85 Q CA 2.184 57.990 55.803 0.005 0.000 0.861 85 Q CB 0.116 28.850 28.738 -0.007 0.000 0.922 85 Q HN 0.466 nan 8.270 nan 0.000 0.425 86 T N 0.495 115.028 114.554 -0.035 0.000 3.193 86 T HA 0.338 4.688 4.350 0.000 0.000 0.332 86 T C -1.560 173.103 174.700 -0.062 0.000 1.208 86 T CA -0.198 61.874 62.100 -0.046 0.000 1.080 86 T CB 1.889 70.740 68.868 -0.029 0.000 1.180 86 T HN 0.586 nan 8.240 nan 0.000 0.469 87 E N 0.000 120.154 120.200 -0.077 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 87 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440