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 1h98_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHVICEPCIG VKDQSCVEVC PVECIYDGGD QFYIHPEECI DCGACVPACP DATA SEQUENCE VNAIYPEEDV PEQWKSYIEK NRKLAGL 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 0.000 1 P C 0.000 177.441 177.300 0.234 0.000 0.000 1 P CA 0.000 63.219 63.100 0.199 0.000 0.000 1 P CB 0.000 31.798 31.700 0.163 0.000 0.000 2 H N -1.033 118.091 119.070 0.091 0.000 2.496 2 H HA 0.746 5.294 4.556 -0.014 0.000 0.342 2 H C -0.282 175.118 175.328 0.120 0.000 1.170 2 H CA -0.442 55.665 56.048 0.098 0.000 1.274 2 H CB 1.527 31.331 29.762 0.069 0.000 1.538 2 H HN 0.092 nan 8.280 nan 0.000 0.542 3 V N 3.182 123.225 119.914 0.216 0.000 2.709 3 V HA 0.260 4.372 4.120 -0.013 0.000 0.308 3 V C -0.067 176.140 176.094 0.188 0.000 1.062 3 V CA -0.745 61.675 62.300 0.200 0.000 0.901 3 V CB 1.968 33.902 31.823 0.185 0.000 1.003 3 V HN 0.590 nan 8.190 nan 0.000 0.425 4 I N 3.672 124.341 120.570 0.165 0.000 2.312 4 I HA 0.321 4.483 4.170 -0.013 0.000 0.291 4 I C 0.250 176.358 176.117 -0.014 0.000 1.031 4 I CA 0.133 61.488 61.300 0.091 0.000 1.293 4 I CB 0.793 38.863 38.000 0.117 0.000 1.403 4 I HN 0.646 nan 8.210 nan 0.000 0.484 5 C N 3.915 123.093 119.300 -0.204 0.000 2.576 5 C HA 0.119 4.572 4.460 -0.013 0.000 0.394 5 C C 2.249 176.511 174.990 -1.214 0.000 1.876 5 C CA -0.432 58.114 59.018 -0.786 0.000 1.858 5 C CB 0.990 28.365 27.740 -0.608 0.000 1.943 5 C HN 0.882 nan 8.230 nan 0.000 0.479 6 E N 0.957 119.897 120.200 -2.100 0.000 2.108 6 E HA -0.240 4.102 4.350 -0.013 0.000 0.203 6 E C -0.929 175.263 176.600 -0.679 0.000 1.022 6 E CA 2.168 57.738 56.400 -1.383 0.000 0.823 6 E CB -0.977 27.889 29.700 -1.390 0.000 0.744 6 E HN 0.520 nan 8.360 nan 0.000 0.456 7 P HA -0.172 nan 4.420 nan 0.000 0.220 7 P C 1.305 178.508 177.300 -0.161 0.000 1.144 7 P CA 1.006 63.948 63.100 -0.263 0.000 0.800 7 P CB -0.128 31.472 31.700 -0.167 0.000 0.772 8 C N -1.026 118.167 119.300 -0.179 0.000 2.435 8 C HA -0.000 4.452 4.460 -0.013 0.000 0.279 8 C C 1.300 176.277 174.990 -0.021 0.000 1.321 8 C CA -0.190 58.786 59.018 -0.070 0.000 1.752 8 C CB -1.551 26.172 27.740 -0.028 0.000 1.959 8 C HN 0.036 nan 8.230 nan 0.000 0.500 9 I N 1.694 122.238 120.570 -0.043 0.000 2.668 9 I HA 0.239 4.401 4.170 -0.013 0.000 0.285 9 I C 1.544 177.666 176.117 0.009 0.000 1.168 9 I CA 1.487 62.791 61.300 0.006 0.000 1.424 9 I CB -0.087 37.920 38.000 0.011 0.000 1.377 9 I HN 0.624 nan 8.210 nan 0.000 0.560 10 G N 3.919 112.736 108.800 0.029 0.000 2.179 10 G HA2 -0.232 3.721 3.960 -0.013 0.000 0.260 10 G HA3 -0.232 3.721 3.960 -0.013 0.000 0.260 10 G C 0.479 175.392 174.900 0.022 0.000 0.977 10 G CA 0.378 45.493 45.100 0.026 0.000 0.641 10 G HN 0.483 nan 8.290 nan 0.000 0.533 11 V N -0.427 119.500 119.914 0.021 0.000 3.054 11 V HA 0.313 4.425 4.120 -0.013 0.000 0.227 11 V C 1.478 177.583 176.094 0.018 0.000 1.252 11 V CA 1.275 63.580 62.300 0.009 0.000 1.279 11 V CB -0.140 31.676 31.823 -0.011 0.000 1.118 11 V HN 0.432 nan 8.190 nan 0.000 0.504 12 K N 1.270 121.692 120.400 0.036 0.000 3.311 12 K HA -0.335 3.977 4.320 -0.013 0.000 0.270 12 K C 0.664 177.225 176.600 -0.065 0.000 0.927 12 K CA 0.911 57.230 56.287 0.054 0.000 0.706 12 K CB -1.186 31.436 32.500 0.203 0.000 1.418 12 K HN 0.682 nan 8.250 nan 0.000 0.459 13 D N 0.891 121.231 120.400 -0.099 0.000 2.149 13 D HA -0.203 4.429 4.640 -0.013 0.000 0.198 13 D C 0.705 176.887 176.300 -0.197 0.000 0.990 13 D CA 2.177 56.106 54.000 -0.118 0.000 0.839 13 D CB 0.171 40.913 40.800 -0.097 0.000 0.948 13 D HN 0.504 nan 8.370 nan 0.000 0.460 14 Q N -2.176 117.425 119.800 -0.333 0.000 2.374 14 Q HA -0.224 4.109 4.340 -0.013 0.000 0.218 14 Q C 1.322 177.146 176.000 -0.292 0.000 0.691 14 Q CA 0.750 56.275 55.803 -0.465 0.000 1.340 14 Q CB -1.917 26.527 28.738 -0.489 0.000 1.498 14 Q HN 0.202 nan 8.270 nan 0.000 0.739 15 S N -0.222 115.358 115.700 -0.200 0.000 2.419 15 S HA -0.198 4.264 4.470 -0.013 0.000 0.233 15 S C 2.089 176.599 174.600 -0.149 0.000 1.016 15 S CA 1.312 59.425 58.200 -0.146 0.000 0.974 15 S CB -0.403 62.733 63.200 -0.108 0.000 0.786 15 S HN 0.730 nan 8.310 nan 0.000 0.492 16 C N 0.498 119.693 119.300 -0.174 0.000 2.422 16 C HA 0.041 4.493 4.460 -0.013 0.000 0.279 16 C C 2.331 177.222 174.990 -0.164 0.000 1.305 16 C CA 0.079 59.005 59.018 -0.154 0.000 1.757 16 C CB -1.617 26.035 27.740 -0.146 0.000 1.962 16 C HN 0.333 nan 8.230 nan 0.000 0.499 17 V N 3.201 122.986 119.914 -0.214 0.000 2.343 17 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 17 V C 2.938 178.948 176.094 -0.139 0.000 1.051 17 V CA 2.571 64.757 62.300 -0.191 0.000 1.036 17 V CB -1.048 30.640 31.823 -0.225 0.000 0.654 17 V HN 0.801 nan 8.190 nan 0.000 0.451 18 E N 1.126 121.251 120.200 -0.125 0.000 2.418 18 E HA -0.115 4.227 4.350 -0.013 0.000 0.197 18 E C 1.771 178.320 176.600 -0.084 0.000 1.026 18 E CA 1.458 57.802 56.400 -0.094 0.000 0.862 18 E CB -0.185 29.465 29.700 -0.082 0.000 0.799 18 E HN 0.615 nan 8.360 nan 0.000 0.518 19 V N -1.408 118.450 119.914 -0.092 0.000 3.644 19 V HA 0.210 4.322 4.120 -0.013 0.000 0.267 19 V C 1.047 177.089 176.094 -0.086 0.000 1.277 19 V CA -0.451 61.800 62.300 -0.081 0.000 1.096 19 V CB -0.237 31.539 31.823 -0.078 0.000 0.828 19 V HN 0.372 nan 8.190 nan 0.000 0.446 20 C N 5.102 124.341 119.300 -0.100 0.000 2.624 20 C HA 0.430 4.882 4.460 -0.013 0.000 0.397 20 C C 0.434 175.371 174.990 -0.088 0.000 1.331 20 C CA -0.725 58.230 59.018 -0.105 0.000 1.716 20 C CB 0.546 28.210 27.740 -0.126 0.000 2.452 20 C HN 0.563 nan 8.230 nan 0.000 0.586 21 P HA -0.107 nan 4.420 nan 0.000 0.220 21 P C 0.933 178.201 177.300 -0.054 0.000 1.148 21 P CA 1.837 64.903 63.100 -0.058 0.000 0.803 21 P CB -0.123 31.546 31.700 -0.050 0.000 0.782 22 V N -4.394 115.483 119.914 -0.062 0.000 3.578 22 V HA 0.281 4.393 4.120 -0.013 0.000 0.290 22 V C 0.385 176.435 176.094 -0.073 0.000 1.376 22 V CA -0.319 61.950 62.300 -0.052 0.000 1.083 22 V CB -1.291 30.509 31.823 -0.037 0.000 0.911 22 V HN -0.009 nan 8.190 nan 0.000 0.433 23 E N 0.287 120.421 120.200 -0.110 0.000 2.228 23 E HA -0.264 4.079 4.350 -0.013 0.000 0.213 23 E C 0.685 177.097 176.600 -0.313 0.000 1.282 23 E CA 0.630 56.924 56.400 -0.176 0.000 0.707 23 E CB -1.833 27.798 29.700 -0.115 0.000 1.150 23 E HN 1.059 nan 8.360 nan 0.000 0.362 24 C N -1.302 117.816 119.300 -0.302 0.000 2.668 24 C HA 0.510 4.962 4.460 -0.013 0.000 0.301 24 C C 0.791 175.462 174.990 -0.532 0.000 1.351 24 C CA -0.821 57.989 59.018 -0.348 0.000 1.757 24 C CB -0.818 26.911 27.740 -0.019 0.000 2.179 24 C HN 0.349 nan 8.230 nan 0.000 0.586 25 I N 1.826 122.007 120.570 -0.649 0.000 2.330 25 I HA 0.476 4.638 4.170 -0.013 0.000 0.289 25 I C -0.845 174.952 176.117 -0.533 0.000 1.001 25 I CA -0.272 60.781 61.300 -0.412 0.000 1.193 25 I CB 0.786 38.688 38.000 -0.163 0.000 1.345 25 I HN 0.211 nan 8.210 nan 0.000 0.461 26 Y N 2.986 123.079 120.300 -0.344 0.000 2.562 26 Y HA 0.319 4.873 4.550 0.007 0.000 0.343 26 Y C 0.130 175.583 175.900 -0.745 0.000 1.025 26 Y CA -1.151 56.684 58.100 -0.441 0.000 1.082 26 Y CB 0.997 39.114 38.460 -0.572 0.000 1.264 26 Y HN 0.405 nan 8.280 nan 0.000 0.478 27 D N 0.655 120.632 120.400 -0.704 0.000 2.358 27 D HA 0.176 4.808 4.640 -0.013 0.000 0.258 27 D C 0.557 176.700 176.300 -0.262 0.000 1.223 27 D CA 0.339 53.670 54.000 -1.115 0.000 0.886 27 D CB 1.212 41.581 40.800 -0.720 0.000 1.120 27 D HN 0.849 nan 8.370 nan 0.000 0.482 28 G N 2.046 110.779 108.800 -0.112 0.000 3.575 28 G HA2 0.456 4.408 3.960 -0.013 0.000 0.273 28 G HA3 0.456 4.408 3.960 -0.013 0.000 0.273 28 G C 0.937 175.834 174.900 -0.005 0.000 1.053 28 G CA 0.359 45.526 45.100 0.112 0.000 0.803 28 G HN 0.862 nan 8.290 nan 0.000 0.528 29 G N 1.637 110.404 108.800 -0.055 0.000 4.257 29 G HA2 -0.348 3.604 3.960 -0.013 0.000 0.270 29 G HA3 -0.348 3.604 3.960 -0.013 0.000 0.270 29 G C 1.148 176.053 174.900 0.008 0.000 1.717 29 G CA 0.765 45.851 45.100 -0.023 0.000 1.170 29 G HN 0.589 nan 8.290 nan 0.000 0.642 30 D N 2.241 122.656 120.400 0.025 0.000 2.347 30 D HA 0.177 4.810 4.640 -0.013 0.000 0.215 30 D C 1.025 177.372 176.300 0.079 0.000 0.976 30 D CA 1.807 55.835 54.000 0.047 0.000 0.884 30 D CB -0.029 40.795 40.800 0.041 0.000 0.915 30 D HN 1.081 nan 8.370 nan 0.000 0.526 31 Q N -2.261 117.597 119.800 0.097 0.000 2.687 31 Q HA 0.405 4.737 4.340 -0.013 0.000 0.295 31 Q C -1.488 174.626 176.000 0.191 0.000 0.920 31 Q CA -1.012 54.890 55.803 0.166 0.000 0.766 31 Q CB 0.340 29.164 28.738 0.145 0.000 1.467 31 Q HN -0.117 nan 8.270 nan 0.000 0.415 32 F N 1.136 121.141 119.950 0.092 0.000 2.370 32 F HA 0.616 5.140 4.527 -0.006 0.000 0.319 32 F C -0.213 175.690 175.800 0.173 0.000 1.129 32 F CA 0.075 58.130 58.000 0.091 0.000 1.109 32 F CB 1.014 40.009 39.000 -0.008 0.000 1.262 32 F HN 0.579 nan 8.300 nan 0.000 0.534 33 Y N -0.772 119.655 120.300 0.211 0.000 2.588 33 Y HA 0.752 5.291 4.550 -0.017 0.000 0.343 33 Y C -1.545 174.478 175.900 0.206 0.000 1.065 33 Y CA -1.833 56.371 58.100 0.173 0.000 1.038 33 Y CB 0.821 39.350 38.460 0.115 0.000 1.297 33 Y HN 0.363 nan 8.280 nan 0.000 0.467 34 I N 2.523 123.261 120.570 0.279 0.000 2.336 34 I HA 0.194 4.356 4.170 -0.013 0.000 0.292 34 I C -0.530 175.802 176.117 0.359 0.000 0.991 34 I CA -0.670 60.753 61.300 0.204 0.000 1.227 34 I CB 1.041 39.149 38.000 0.179 0.000 1.366 34 I HN 0.781 nan 8.210 nan 0.000 0.466 35 H N 8.309 127.554 119.070 0.291 0.000 3.017 35 H HA 0.115 4.658 4.556 -0.021 0.000 0.276 35 H C -1.788 173.669 175.328 0.214 0.000 1.062 35 H CA -1.211 55.044 56.048 0.344 0.000 1.486 35 H CB 1.069 31.072 29.762 0.401 0.000 1.507 35 H HN 0.339 nan 8.280 nan 0.000 0.508 36 P HA -0.201 nan 4.420 nan 0.000 0.216 36 P C 0.839 178.294 177.300 0.257 0.000 1.150 36 P CA 1.180 64.406 63.100 0.211 0.000 0.837 36 P CB 0.366 32.132 31.700 0.109 0.000 0.786 37 E N -0.500 119.946 120.200 0.410 0.000 2.427 37 E HA -0.088 4.255 4.350 -0.013 0.000 0.196 37 E C 1.551 178.255 176.600 0.173 0.000 1.028 37 E CA 0.800 57.367 56.400 0.278 0.000 0.864 37 E CB -0.176 29.699 29.700 0.291 0.000 0.813 37 E HN 0.518 nan 8.360 nan 0.000 0.514 38 E N -0.047 120.268 120.200 0.191 0.000 2.290 38 E HA 0.033 4.376 4.350 -0.013 0.000 0.197 38 E C 0.728 177.374 176.600 0.076 0.000 0.948 38 E CA -0.169 56.270 56.400 0.064 0.000 0.895 38 E CB 0.303 30.000 29.700 -0.005 0.000 0.865 38 E HN 0.010 nan 8.360 nan 0.000 0.486 39 C N 2.649 122.021 119.300 0.120 0.000 2.596 39 C HA 0.018 4.471 4.460 -0.013 0.000 0.414 39 C C 1.769 176.796 174.990 0.061 0.000 1.396 39 C CA -0.182 58.883 59.018 0.080 0.000 1.698 39 C CB -0.816 26.996 27.740 0.120 0.000 2.572 39 C HN 0.477 nan 8.230 nan 0.000 0.604 40 I N 1.627 122.208 120.570 0.019 0.000 3.928 40 I HA 0.271 4.433 4.170 -0.013 0.000 0.335 40 I C 0.415 176.543 176.117 0.019 0.000 1.325 40 I CA 0.159 61.470 61.300 0.019 0.000 1.107 40 I CB -0.470 37.530 38.000 -0.000 0.000 1.014 40 I HN 0.588 nan 8.210 nan 0.000 0.400 41 D N 1.807 122.214 120.400 0.012 0.000 2.772 41 D HA -0.201 4.431 4.640 -0.013 0.000 0.233 41 D C 1.480 177.757 176.300 -0.039 0.000 1.143 41 D CA 1.147 55.168 54.000 0.036 0.000 0.700 41 D CB -1.251 39.653 40.800 0.173 0.000 1.076 41 D HN 0.810 nan 8.370 nan 0.000 0.430 42 C N -2.062 117.162 119.300 -0.127 0.000 2.468 42 C HA 0.393 4.845 4.460 -0.013 0.000 0.277 42 C C 2.259 177.177 174.990 -0.120 0.000 1.400 42 C CA 0.977 59.940 59.018 -0.092 0.000 1.770 42 C CB -0.472 27.219 27.740 -0.082 0.000 1.905 42 C HN 0.790 nan 8.230 nan 0.000 0.519 43 G N 0.442 109.059 108.800 -0.304 0.000 2.184 43 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.264 43 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.264 43 G C 1.283 176.108 174.900 -0.124 0.000 0.975 43 G CA 0.855 45.832 45.100 -0.205 0.000 0.642 43 G HN 1.416 nan 8.290 nan 0.000 0.536 44 A N 0.133 122.873 122.820 -0.132 0.000 1.978 44 A HA -0.010 4.303 4.320 -0.013 0.000 0.220 44 A C 2.814 180.344 177.584 -0.090 0.000 1.170 44 A CA 2.633 54.615 52.037 -0.091 0.000 0.636 44 A CB -1.183 17.765 19.000 -0.086 0.000 0.810 44 A HN 1.801 nan 8.150 nan 0.000 0.448 45 C N -2.144 117.087 119.300 -0.115 0.000 2.448 45 C HA 0.117 4.569 4.460 -0.013 0.000 0.280 45 C C 2.298 177.251 174.990 -0.061 0.000 1.398 45 C CA 0.458 59.421 59.018 -0.092 0.000 1.774 45 C CB -1.685 25.997 27.740 -0.098 0.000 1.888 45 C HN 0.305 nan 8.230 nan 0.000 0.519 46 V N 3.322 123.214 119.914 -0.035 0.000 2.233 46 V HA -0.140 3.972 4.120 -0.013 0.000 0.247 46 V C 0.740 176.798 176.094 -0.060 0.000 1.050 46 V CA 2.831 65.112 62.300 -0.031 0.000 1.010 46 V CB -1.861 29.967 31.823 0.008 0.000 0.637 46 V HN 0.432 nan 8.190 nan 0.000 0.444 47 P HA -0.062 nan 4.420 nan 0.000 0.223 47 P C 1.433 178.701 177.300 -0.054 0.000 1.151 47 P CA 1.730 64.800 63.100 -0.049 0.000 0.787 47 P CB 0.017 31.694 31.700 -0.038 0.000 0.788 48 A N -0.303 122.480 122.820 -0.061 0.000 2.015 48 A HA -0.084 4.228 4.320 -0.013 0.000 0.219 48 A C 1.434 178.974 177.584 -0.073 0.000 1.163 48 A CA 0.581 52.578 52.037 -0.067 0.000 0.646 48 A CB -1.331 17.622 19.000 -0.078 0.000 0.806 48 A HN 0.383 nan 8.150 nan 0.000 0.448 49 C N 2.254 121.508 119.300 -0.075 0.000 2.555 49 C HA 0.386 4.839 4.460 -0.013 0.000 0.385 49 C C -0.282 174.670 174.990 -0.062 0.000 1.296 49 C CA -1.353 57.619 59.018 -0.077 0.000 1.757 49 C CB 0.241 27.933 27.740 -0.079 0.000 2.445 49 C HN 0.482 nan 8.230 nan 0.000 0.571 50 P HA -0.094 nan 4.420 nan 0.000 0.222 50 P C 0.822 178.106 177.300 -0.028 0.000 1.147 50 P CA 1.627 64.703 63.100 -0.040 0.000 0.790 50 P CB -0.139 31.537 31.700 -0.039 0.000 0.780 51 V N -4.961 114.934 119.914 -0.032 0.000 3.271 51 V HA 0.329 4.441 4.120 -0.013 0.000 0.327 51 V C 0.176 176.268 176.094 -0.003 0.000 1.389 51 V CA -0.489 61.803 62.300 -0.013 0.000 1.156 51 V CB -1.429 30.383 31.823 -0.019 0.000 1.103 51 V HN -0.033 nan 8.190 nan 0.000 0.453 52 N N 0.852 119.534 118.700 -0.030 0.000 2.727 52 N HA -0.245 4.488 4.740 -0.013 0.000 0.249 52 N C 1.028 176.511 175.510 -0.044 0.000 1.048 52 N CA 1.094 54.109 53.050 -0.058 0.000 0.714 52 N CB -1.139 37.345 38.487 -0.004 0.000 0.959 52 N HN 0.868 nan 8.380 nan 0.000 0.544 53 A N -0.482 122.301 122.820 -0.062 0.000 2.123 53 A HA 0.171 4.483 4.320 -0.013 0.000 0.214 53 A C 1.047 178.625 177.584 -0.010 0.000 1.152 53 A CA 0.366 52.368 52.037 -0.059 0.000 0.728 53 A CB 0.318 19.250 19.000 -0.114 0.000 0.814 53 A HN 0.398 nan 8.150 nan 0.000 0.464 54 I N -0.233 120.285 120.570 -0.086 0.000 2.331 54 I HA 0.415 4.577 4.170 -0.013 0.000 0.292 54 I C -1.037 174.979 176.117 -0.169 0.000 0.998 54 I CA -0.472 60.815 61.300 -0.022 0.000 1.267 54 I CB 0.853 38.862 38.000 0.016 0.000 1.386 54 I HN 0.164 nan 8.210 nan 0.000 0.476 55 Y N 5.751 126.090 120.300 0.064 0.000 2.524 55 Y HA 0.421 4.962 4.550 -0.014 0.000 0.347 55 Y C -2.466 173.325 175.900 -0.181 0.000 1.005 55 Y CA -2.478 55.620 58.100 -0.004 0.000 1.025 55 Y CB 2.035 40.523 38.460 0.048 0.000 1.275 55 Y HN 0.371 nan 8.280 nan 0.000 0.460 56 P HA 0.042 nan 4.420 nan 0.000 0.271 56 P C 0.595 177.820 177.300 -0.124 0.000 1.218 56 P CA 0.061 62.835 63.100 -0.545 0.000 0.780 56 P CB 0.873 32.356 31.700 -0.360 0.000 0.901 57 E N 1.869 122.024 120.200 -0.074 0.000 2.097 57 E HA -0.298 4.044 4.350 -0.013 0.000 0.196 57 E C 0.881 177.491 176.600 0.016 0.000 1.000 57 E CA 1.681 58.092 56.400 0.018 0.000 0.804 57 E CB -0.008 29.717 29.700 0.041 0.000 0.740 57 E HN 0.428 nan 8.360 nan 0.000 0.454 58 E N 0.512 120.712 120.200 0.001 0.000 2.268 58 E HA -0.133 4.209 4.350 -0.013 0.000 0.195 58 E C 0.858 177.463 176.600 0.007 0.000 0.995 58 E CA 1.198 57.602 56.400 0.007 0.000 0.836 58 E CB 0.115 29.820 29.700 0.007 0.000 0.763 58 E HN 0.315 nan 8.360 nan 0.000 0.491 59 D N -0.047 120.365 120.400 0.019 0.000 2.395 59 D HA 0.060 4.692 4.640 -0.013 0.000 0.213 59 D C -0.296 175.987 176.300 -0.028 0.000 1.110 59 D CA -0.047 53.975 54.000 0.037 0.000 0.835 59 D CB 0.609 41.477 40.800 0.113 0.000 0.965 59 D HN -0.027 nan 8.370 nan 0.000 0.505 60 V N 3.253 123.142 119.914 -0.042 0.000 2.557 60 V HA 0.009 4.122 4.120 -0.013 0.000 0.301 60 V C -1.893 174.071 176.094 -0.218 0.000 1.026 60 V CA -0.799 61.412 62.300 -0.149 0.000 1.137 60 V CB 0.241 32.077 31.823 0.022 0.000 0.917 60 V HN -0.061 nan 8.190 nan 0.000 0.484 61 P HA 0.009 nan 4.420 nan 0.000 0.264 61 P C 0.772 177.947 177.300 -0.208 0.000 1.183 61 P CA 0.098 62.975 63.100 -0.371 0.000 0.763 61 P CB 0.601 31.913 31.700 -0.647 0.000 0.807 62 E N 2.368 122.464 120.200 -0.173 0.000 2.147 62 E HA -0.284 4.058 4.350 -0.013 0.000 0.199 62 E C 1.397 177.949 176.600 -0.080 0.000 1.005 62 E CA 1.858 58.198 56.400 -0.100 0.000 0.810 62 E CB -0.266 29.378 29.700 -0.094 0.000 0.736 62 E HN 0.410 nan 8.360 nan 0.000 0.460 63 Q N -1.676 118.017 119.800 -0.178 0.000 2.297 63 Q HA -0.057 4.276 4.340 -0.013 0.000 0.204 63 Q C 0.570 176.628 176.000 0.096 0.000 0.962 63 Q CA 0.901 56.622 55.803 -0.136 0.000 0.879 63 Q CB -0.038 28.507 28.738 -0.322 0.000 0.947 63 Q HN 0.384 nan 8.270 nan 0.000 0.462 64 W N 0.143 121.463 121.300 0.034 0.000 3.102 64 W HA 0.294 4.947 4.660 -0.011 0.000 0.401 64 W C 0.610 177.233 176.519 0.173 0.000 1.070 64 W CA -0.764 56.679 57.345 0.164 0.000 1.921 64 W CB 0.238 29.728 29.460 0.050 0.000 1.118 64 W HN 0.064 nan 8.180 nan 0.000 0.647 65 K N 0.522 121.068 120.400 0.243 0.000 2.152 65 K HA -0.165 4.148 4.320 -0.013 0.000 0.206 65 K C 1.898 178.571 176.600 0.123 0.000 1.048 65 K CA 1.733 58.106 56.287 0.144 0.000 0.933 65 K CB -0.856 31.685 32.500 0.067 0.000 0.721 65 K HN 0.196 nan 8.250 nan 0.000 0.447 66 S N 0.048 115.803 115.700 0.092 0.000 2.442 66 S HA -0.157 4.305 4.470 -0.013 0.000 0.236 66 S C 1.907 176.427 174.600 -0.135 0.000 1.007 66 S CA 0.712 58.880 58.200 -0.053 0.000 0.965 66 S CB -0.545 62.570 63.200 -0.142 0.000 0.773 66 S HN 0.290 nan 8.310 nan 0.000 0.504 67 Y N 1.488 121.818 120.300 0.050 0.000 2.509 67 Y HA 0.186 4.728 4.550 -0.013 0.000 0.293 67 Y C 2.075 177.997 175.900 0.037 0.000 1.133 67 Y CA 0.438 58.554 58.100 0.026 0.000 1.283 67 Y CB -0.499 37.965 38.460 0.007 0.000 1.001 67 Y HN 0.276 nan 8.280 nan 0.000 0.555 68 I N -0.346 120.314 120.570 0.150 0.000 2.142 68 I HA -0.259 3.903 4.170 -0.013 0.000 0.240 68 I C 2.444 178.591 176.117 0.049 0.000 1.078 68 I CA 1.623 62.986 61.300 0.104 0.000 1.343 68 I CB -0.198 37.851 38.000 0.081 0.000 1.046 68 I HN 0.090 nan 8.210 nan 0.000 0.405 69 E N 1.414 121.619 120.200 0.008 0.000 2.150 69 E HA -0.235 4.107 4.350 -0.013 0.000 0.193 69 E C 2.049 178.615 176.600 -0.057 0.000 0.985 69 E CA 1.364 57.747 56.400 -0.028 0.000 0.814 69 E CB -0.120 29.556 29.700 -0.041 0.000 0.752 69 E HN 0.236 nan 8.360 nan 0.000 0.466 70 K N 0.127 120.484 120.400 -0.071 0.000 2.026 70 K HA -0.143 4.170 4.320 -0.013 0.000 0.208 70 K C 1.948 178.504 176.600 -0.073 0.000 1.048 70 K CA 1.576 57.806 56.287 -0.095 0.000 0.929 70 K CB -0.178 32.240 32.500 -0.137 0.000 0.713 70 K HN 0.172 nan 8.250 nan 0.000 0.439 71 N N 0.355 119.064 118.700 0.014 0.000 2.120 71 N HA -0.152 4.580 4.740 -0.013 0.000 0.188 71 N C 1.914 177.381 175.510 -0.072 0.000 1.024 71 N CA 1.071 54.148 53.050 0.044 0.000 0.852 71 N CB -0.035 38.553 38.487 0.170 0.000 1.003 71 N HN 0.234 nan 8.380 nan 0.000 0.424 72 R N 1.308 121.772 120.500 -0.060 0.000 2.073 72 R HA -0.049 4.283 4.340 -0.013 0.000 0.234 72 R C 2.168 178.368 176.300 -0.168 0.000 1.134 72 R CA 1.171 57.211 56.100 -0.101 0.000 0.952 72 R CB -0.067 30.200 30.300 -0.055 0.000 0.850 72 R HN 0.196 nan 8.270 nan 0.000 0.433 73 K N 0.544 120.848 120.400 -0.160 0.000 2.057 73 K HA -0.089 4.224 4.320 -0.013 0.000 0.207 73 K C 2.105 178.546 176.600 -0.266 0.000 1.049 73 K CA 1.079 57.261 56.287 -0.174 0.000 0.931 73 K CB -0.103 32.314 32.500 -0.139 0.000 0.714 73 K HN 0.138 nan 8.250 nan 0.000 0.440 74 L N 0.320 121.303 121.223 -0.399 0.000 2.131 74 L HA -0.150 4.182 4.340 -0.013 0.000 0.210 74 L C 2.336 178.707 176.870 -0.833 0.000 1.092 74 L CA 0.928 55.352 54.840 -0.694 0.000 0.759 74 L CB -0.438 41.001 42.059 -1.033 0.000 0.903 74 L HN 0.190 nan 8.230 nan 0.000 0.435 75 A N -0.437 121.996 122.820 -0.644 0.000 2.209 75 A HA 0.188 4.501 4.320 -0.013 0.000 0.212 75 A C 1.734 179.176 177.584 -0.237 0.000 1.158 75 A CA 0.851 52.668 52.037 -0.367 0.000 0.742 75 A CB -0.527 18.161 19.000 -0.519 0.000 0.790 75 A HN 0.548 nan 8.150 nan 0.000 0.472 76 G N -1.513 107.159 108.800 -0.214 0.000 2.137 76 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.237 76 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.237 76 G C 0.088 174.935 174.900 -0.088 0.000 1.002 76 G CA 0.415 45.442 45.100 -0.122 0.000 0.702 76 G HN 0.433 nan 8.290 nan 0.000 0.515 77 L N 0.000 121.156 121.223 -0.112 0.000 0.000 77 L HA 0.000 4.332 4.340 -0.013 0.000 0.000 77 L CA 0.000 54.799 54.840 -0.069 0.000 0.000 77 L CB 0.000 42.014 42.059 -0.074 0.000 0.000 77 L HN 0.000 nan 8.230 nan 0.000 0.000