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 1mnm_1_A DATA FIRST_RESID 15 DATA SEQUENCE QKERRKIEIK FIENKTRRHV TFSKRKHGIM KKAFELSVLT GTQVLLLVVS DATA SEQUENCE ETGLVYTFST PKFEPIVTQQ EGRNLIQACL NAPDD 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 15 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 15 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 16 K N 0.363 120.761 120.400 -0.002 0.000 6.826 16 K HA -0.196 4.125 4.320 0.003 0.000 0.788 16 K C -1.083 175.516 176.600 -0.003 0.000 2.287 16 K CA 1.025 57.311 56.287 -0.002 0.000 1.704 16 K CB -0.426 32.072 32.500 -0.002 0.000 2.053 16 K HN 0.456 nan 8.250 nan 0.000 0.296 17 E N 4.159 124.358 120.200 -0.003 0.000 2.392 17 E HA 0.128 4.480 4.350 0.003 0.000 0.264 17 E C -0.547 176.050 176.600 -0.004 0.000 1.024 17 E CA -0.266 56.131 56.400 -0.004 0.000 0.903 17 E CB 0.529 30.227 29.700 -0.004 0.000 0.963 17 E HN 0.414 nan 8.360 nan 0.000 0.432 18 R N 3.583 124.081 120.500 -0.004 0.000 2.473 18 R HA 0.223 4.564 4.340 0.003 0.000 0.303 18 R C -0.246 176.051 176.300 -0.005 0.000 1.002 18 R CA -0.484 55.613 56.100 -0.004 0.000 0.884 18 R CB 1.381 31.679 30.300 -0.003 0.000 1.173 18 R HN 0.626 nan 8.270 nan 0.000 0.464 19 R N 0.374 120.871 120.500 -0.005 0.000 2.748 19 R HA 0.154 4.495 4.340 0.003 0.000 0.395 19 R C -0.317 175.979 176.300 -0.007 0.000 1.128 19 R CA -0.749 55.347 56.100 -0.007 0.000 1.042 19 R CB -0.017 30.279 30.300 -0.007 0.000 1.392 19 R HN 0.216 nan 8.270 nan 0.000 0.582 20 K N 0.440 120.837 120.400 -0.005 0.000 2.156 20 K HA 0.308 4.630 4.320 0.003 0.000 0.242 20 K C -0.362 176.235 176.600 -0.006 0.000 1.033 20 K CA -0.460 55.824 56.287 -0.005 0.000 0.878 20 K CB 0.479 32.977 32.500 -0.003 0.000 1.057 20 K HN 0.155 nan 8.250 nan 0.000 0.505 21 I N -0.054 120.513 120.570 -0.005 0.000 2.710 21 I HA 0.119 4.291 4.170 0.003 0.000 0.290 21 I C -1.306 174.811 176.117 -0.001 0.000 1.318 21 I CA -0.546 60.751 61.300 -0.006 0.000 1.045 21 I CB 1.871 39.865 38.000 -0.010 0.000 1.307 21 I HN 0.904 nan 8.210 nan 0.000 0.424 22 E N 6.862 127.063 120.200 0.001 0.000 2.374 22 E HA 0.321 4.673 4.350 0.003 0.000 0.260 22 E C -0.680 175.927 176.600 0.012 0.000 1.101 22 E CA -0.652 55.753 56.400 0.008 0.000 0.907 22 E CB 1.180 30.886 29.700 0.010 0.000 1.014 22 E HN 0.374 nan 8.360 nan 0.000 0.427 23 I N 1.568 122.149 120.570 0.019 0.000 2.206 23 I HA 0.191 4.363 4.170 0.003 0.000 0.292 23 I C 0.313 176.456 176.117 0.044 0.000 1.156 23 I CA 0.218 61.534 61.300 0.028 0.000 1.356 23 I CB -1.111 36.906 38.000 0.028 0.000 1.494 23 I HN 0.600 nan 8.210 nan 0.000 0.601 24 K N 4.162 124.590 120.400 0.047 0.000 2.435 24 K HA 0.489 4.811 4.320 0.003 0.000 0.251 24 K C -0.701 175.958 176.600 0.098 0.000 0.954 24 K CA -0.816 55.519 56.287 0.080 0.000 0.820 24 K CB 1.617 34.156 32.500 0.065 0.000 1.292 24 K HN 0.194 nan 8.250 nan 0.000 0.436 25 F N 1.914 121.876 119.950 0.019 0.000 2.623 25 F HA 0.284 4.813 4.527 0.003 0.000 0.383 25 F C 0.260 176.069 175.800 0.015 0.000 1.077 25 F CA -0.499 57.514 58.000 0.022 0.000 1.268 25 F CB -0.007 39.004 39.000 0.019 0.000 1.053 25 F HN 0.418 nan 8.300 nan 0.000 0.571 26 I N 7.729 127.805 120.570 -0.824 0.000 2.322 26 I HA 0.062 4.234 4.170 0.003 0.000 0.292 26 I C 1.017 176.649 176.117 -0.808 0.000 1.060 26 I CA -0.366 60.572 61.300 -0.604 0.000 1.309 26 I CB 0.874 38.639 38.000 -0.392 0.000 1.415 26 I HN 0.645 nan 8.210 nan 0.000 0.492 27 E N 3.842 123.841 120.200 -0.335 0.000 2.031 27 E HA -0.152 4.200 4.350 0.003 0.000 0.193 27 E C 0.869 177.396 176.600 -0.122 0.000 0.994 27 E CA 0.785 57.126 56.400 -0.098 0.000 0.800 27 E CB -0.243 29.477 29.700 0.033 0.000 0.752 27 E HN 0.602 nan 8.360 nan 0.000 0.447 28 N N 2.234 120.851 118.700 -0.139 0.000 2.411 28 N HA -0.091 4.650 4.740 0.003 0.000 0.265 28 N C 1.106 176.485 175.510 -0.219 0.000 1.266 28 N CA 0.225 53.194 53.050 -0.136 0.000 0.889 28 N CB 0.837 39.256 38.487 -0.112 0.000 1.069 28 N HN 0.143 nan 8.380 nan 0.000 0.476 29 K N 2.428 122.687 120.400 -0.235 0.000 2.063 29 K HA -0.149 4.172 4.320 0.003 0.000 0.208 29 K C 1.452 177.627 176.600 -0.709 0.000 1.048 29 K CA 1.637 57.645 56.287 -0.465 0.000 0.928 29 K CB -0.406 31.897 32.500 -0.328 0.000 0.713 29 K HN 0.358 nan 8.250 nan 0.000 0.442 30 T N 1.191 115.531 114.554 -0.356 0.000 2.674 30 T HA -0.093 4.259 4.350 0.003 0.000 0.265 30 T C 1.935 176.549 174.700 -0.142 0.000 1.039 30 T CA 1.608 63.584 62.100 -0.206 0.000 1.150 30 T CB -0.201 68.614 68.868 -0.089 0.000 0.864 30 T HN 0.321 nan 8.240 nan 0.000 0.427 31 R N 0.429 120.850 120.500 -0.133 0.000 2.148 31 R HA 0.057 4.398 4.340 0.003 0.000 0.227 31 R C 2.664 178.912 176.300 -0.086 0.000 1.103 31 R CA 0.862 56.909 56.100 -0.088 0.000 0.983 31 R CB -0.156 30.092 30.300 -0.087 0.000 0.874 31 R HN 0.282 nan 8.270 nan 0.000 0.451 32 R N 0.058 120.463 120.500 -0.159 0.000 2.093 32 R HA -0.084 4.257 4.340 0.003 0.000 0.224 32 R C 1.689 178.032 176.300 0.071 0.000 1.101 32 R CA 1.330 57.359 56.100 -0.119 0.000 0.979 32 R CB -0.038 30.113 30.300 -0.248 0.000 0.877 32 R HN 0.448 nan 8.270 nan 0.000 0.441 33 H N -0.843 118.229 119.070 0.003 0.000 2.353 33 H HA -0.093 4.465 4.556 0.003 0.000 0.300 33 H C 2.155 177.547 175.328 0.106 0.000 1.090 33 H CA 1.256 57.334 56.048 0.050 0.000 1.327 33 H CB 0.239 30.011 29.762 0.016 0.000 1.383 33 H HN 0.010 nan 8.280 nan 0.000 0.508 34 V N 0.438 120.457 119.914 0.175 0.000 2.261 34 V HA -0.264 3.858 4.120 0.003 0.000 0.246 34 V C 2.347 178.496 176.094 0.092 0.000 1.047 34 V CA 2.253 64.615 62.300 0.105 0.000 1.015 34 V CB -0.611 31.241 31.823 0.047 0.000 0.642 34 V HN 0.506 nan 8.190 nan 0.000 0.446 35 T N -0.028 114.574 114.554 0.079 0.000 2.803 35 T HA -0.211 4.141 4.350 0.003 0.000 0.269 35 T C 1.608 176.362 174.700 0.089 0.000 1.052 35 T CA 1.977 64.112 62.100 0.058 0.000 1.136 35 T CB -0.394 68.493 68.868 0.031 0.000 0.864 35 T HN 0.488 nan 8.240 nan 0.000 0.467 36 F N 1.543 121.503 119.950 0.017 0.000 2.084 36 F HA -0.080 4.448 4.527 0.003 0.000 0.296 36 F C 2.713 178.506 175.800 -0.013 0.000 1.111 36 F CA 1.580 59.591 58.000 0.018 0.000 1.224 36 F CB -0.741 38.290 39.000 0.052 0.000 0.991 36 F HN 0.084 nan 8.300 nan 0.000 0.471 37 S N 0.145 115.898 115.700 0.087 0.000 2.359 37 S HA -0.239 4.232 4.470 0.003 0.000 0.224 37 S C 2.140 176.670 174.600 -0.116 0.000 1.035 37 S CA 1.804 59.975 58.200 -0.050 0.000 1.018 37 S CB -0.426 62.803 63.200 0.048 0.000 0.876 37 S HN 0.480 nan 8.310 nan 0.000 0.448 38 K N 0.237 120.602 120.400 -0.058 0.000 2.026 38 K HA -0.029 4.293 4.320 0.003 0.000 0.208 38 K C 2.544 179.119 176.600 -0.042 0.000 1.048 38 K CA 1.358 57.621 56.287 -0.041 0.000 0.929 38 K CB -0.214 32.272 32.500 -0.023 0.000 0.713 38 K HN 0.334 nan 8.250 nan 0.000 0.439 39 R N 0.720 121.163 120.500 -0.094 0.000 2.153 39 R HA -0.014 4.327 4.340 0.003 0.000 0.218 39 R C 2.322 178.502 176.300 -0.199 0.000 1.072 39 R CA 0.526 56.558 56.100 -0.114 0.000 0.990 39 R CB 0.013 30.259 30.300 -0.090 0.000 0.889 39 R HN 0.031 nan 8.270 nan 0.000 0.452 40 K N 0.760 120.944 120.400 -0.360 0.000 2.026 40 K HA -0.204 4.118 4.320 0.003 0.000 0.208 40 K C 1.974 178.414 176.600 -0.267 0.000 1.048 40 K CA 1.605 57.615 56.287 -0.461 0.000 0.929 40 K CB -0.379 31.620 32.500 -0.835 0.000 0.713 40 K HN 0.335 nan 8.250 nan 0.000 0.439 41 H N -0.383 118.521 119.070 -0.277 0.000 2.353 41 H HA -0.073 4.484 4.556 0.002 0.000 0.300 41 H C 1.784 177.024 175.328 -0.147 0.000 1.090 41 H CA 1.914 57.847 56.048 -0.191 0.000 1.327 41 H CB -0.166 29.502 29.762 -0.157 0.000 1.383 41 H HN 0.327 nan 8.280 nan 0.000 0.508 42 G N 1.050 109.768 108.800 -0.136 0.000 2.432 42 G HA2 -0.194 3.767 3.960 0.003 0.000 0.219 42 G HA3 -0.194 3.767 3.960 0.003 0.000 0.219 42 G C 1.895 176.683 174.900 -0.186 0.000 1.135 42 G CA 0.652 45.662 45.100 -0.150 0.000 0.767 42 G HN 0.517 nan 8.290 nan 0.000 0.550 43 I N -0.199 120.266 120.570 -0.174 0.000 2.703 43 I HA 0.044 4.216 4.170 0.003 0.000 0.259 43 I C 2.357 178.366 176.117 -0.181 0.000 1.151 43 I CA 0.377 61.590 61.300 -0.145 0.000 1.470 43 I CB 0.113 38.050 38.000 -0.105 0.000 1.112 43 I HN 0.050 nan 8.210 nan 0.000 0.437 44 M N 0.424 119.889 119.600 -0.226 0.000 2.296 44 M HA -0.192 4.290 4.480 0.003 0.000 0.265 44 M C 2.129 178.212 176.300 -0.362 0.000 1.064 44 M CA 1.448 56.596 55.300 -0.253 0.000 1.109 44 M CB -0.942 31.540 32.600 -0.197 0.000 1.396 44 M HN 0.198 nan 8.290 nan 0.000 0.430 45 K N 0.468 120.658 120.400 -0.350 0.000 2.007 45 K HA -0.116 4.206 4.320 0.003 0.000 0.206 45 K C 2.019 178.518 176.600 -0.169 0.000 1.047 45 K CA 0.982 57.102 56.287 -0.277 0.000 0.937 45 K CB 0.172 32.475 32.500 -0.327 0.000 0.718 45 K HN -0.031 nan 8.250 nan 0.000 0.438 46 K N 0.515 120.816 120.400 -0.166 0.000 2.152 46 K HA -0.133 4.189 4.320 0.003 0.000 0.206 46 K C 2.054 178.569 176.600 -0.140 0.000 1.048 46 K CA 1.379 57.594 56.287 -0.120 0.000 0.933 46 K CB -0.322 32.120 32.500 -0.096 0.000 0.721 46 K HN 0.298 nan 8.250 nan 0.000 0.447 47 A N 0.589 123.285 122.820 -0.207 0.000 1.898 47 A HA -0.136 4.186 4.320 0.003 0.000 0.216 47 A C 2.062 179.435 177.584 -0.352 0.000 1.181 47 A CA 1.003 52.903 52.037 -0.228 0.000 0.620 47 A CB -0.580 18.274 19.000 -0.243 0.000 0.819 47 A HN 0.301 nan 8.150 nan 0.000 0.442 48 F N 1.138 120.656 119.950 -0.721 0.000 2.084 48 F HA -0.114 4.414 4.527 0.002 0.000 0.296 48 F C 2.137 177.828 175.800 -0.182 0.000 1.111 48 F CA 2.105 59.771 58.000 -0.556 0.000 1.224 48 F CB -0.431 38.259 39.000 -0.516 0.000 0.991 48 F HN 0.354 nan 8.300 nan 0.000 0.471 49 E N 0.200 120.231 120.200 -0.281 0.000 2.085 49 E HA -0.258 4.093 4.350 0.003 0.000 0.194 49 E C 2.104 178.551 176.600 -0.255 0.000 0.994 49 E CA 1.513 57.743 56.400 -0.282 0.000 0.801 49 E CB -0.533 29.110 29.700 -0.095 0.000 0.743 49 E HN 0.406 nan 8.360 nan 0.000 0.453 50 L N 1.311 122.430 121.223 -0.173 0.000 2.046 50 L HA -0.187 4.155 4.340 0.003 0.000 0.208 50 L C 2.397 179.204 176.870 -0.104 0.000 1.077 50 L CA 2.269 57.045 54.840 -0.106 0.000 0.747 50 L CB -0.703 41.323 42.059 -0.054 0.000 0.896 50 L HN 0.108 nan 8.230 nan 0.000 0.432 51 S N -1.861 113.772 115.700 -0.111 0.000 2.382 51 S HA -0.141 4.331 4.470 0.003 0.000 0.228 51 S C 1.846 176.362 174.600 -0.140 0.000 1.027 51 S CA 1.398 59.566 58.200 -0.053 0.000 0.991 51 S CB -1.078 62.184 63.200 0.104 0.000 0.823 51 S HN 0.263 nan 8.310 nan 0.000 0.469 52 V N 2.038 121.772 119.914 -0.300 0.000 2.273 52 V HA 0.016 4.137 4.120 0.003 0.000 0.242 52 V C 2.591 178.588 176.094 -0.161 0.000 1.035 52 V CA 1.498 63.633 62.300 -0.275 0.000 1.013 52 V CB -0.907 30.643 31.823 -0.454 0.000 0.652 52 V HN 0.419 nan 8.190 nan 0.000 0.452 53 L N 0.855 121.983 121.223 -0.158 0.000 2.043 53 L HA -0.211 4.131 4.340 0.003 0.000 0.212 53 L C 2.442 179.272 176.870 -0.068 0.000 1.075 53 L CA 2.313 57.096 54.840 -0.095 0.000 0.752 53 L CB -0.834 41.174 42.059 -0.084 0.000 0.891 53 L HN 0.633 nan 8.230 nan 0.000 0.432 54 T N -4.358 110.156 114.554 -0.066 0.000 3.054 54 T HA 0.262 4.614 4.350 0.003 0.000 0.255 54 T C 1.214 175.891 174.700 -0.038 0.000 1.035 54 T CA 0.289 62.363 62.100 -0.043 0.000 0.941 54 T CB 0.510 69.360 68.868 -0.031 0.000 1.026 54 T HN 0.400 nan 8.240 nan 0.000 0.533 55 G N 2.453 111.224 108.800 -0.050 0.000 2.372 55 G HA2 -0.149 3.812 3.960 0.003 0.000 0.297 55 G HA3 -0.149 3.812 3.960 0.003 0.000 0.297 55 G C 0.058 174.939 174.900 -0.031 0.000 1.005 55 G CA 0.473 45.549 45.100 -0.041 0.000 1.173 55 G HN 1.205 nan 8.290 nan 0.000 0.511 56 T N -2.644 111.898 114.554 -0.020 0.000 2.916 56 T HA 0.725 5.077 4.350 0.003 0.000 0.292 56 T C -0.371 174.331 174.700 0.002 0.000 1.064 56 T CA -0.972 61.122 62.100 -0.011 0.000 1.011 56 T CB 2.255 71.129 68.868 0.010 0.000 1.152 56 T HN 0.154 nan 8.240 nan 0.000 0.510 57 Q N 0.863 120.647 119.800 -0.025 0.000 2.267 57 Q HA 0.597 4.938 4.340 0.003 0.000 0.255 57 Q C -0.779 175.357 176.000 0.227 0.000 0.923 57 Q CA -0.402 55.369 55.803 -0.054 0.000 0.925 57 Q CB 1.638 30.106 28.738 -0.450 0.000 1.195 57 Q HN 0.593 nan 8.270 nan 0.000 0.417 58 V N 3.585 123.709 119.914 0.349 0.000 2.709 58 V HA 0.465 4.586 4.120 0.003 0.000 0.308 58 V C -1.032 175.315 176.094 0.422 0.000 1.062 58 V CA -0.890 61.660 62.300 0.416 0.000 0.901 58 V CB 2.286 34.335 31.823 0.377 0.000 1.003 58 V HN 0.587 nan 8.190 nan 0.000 0.425 59 L N 5.565 126.908 121.223 0.200 0.000 2.409 59 L HA 0.828 5.169 4.340 0.003 0.000 0.272 59 L C -1.445 175.453 176.870 0.047 0.000 0.980 59 L CA -0.416 54.428 54.840 0.007 0.000 0.826 59 L CB 1.604 43.411 42.059 -0.419 0.000 1.268 59 L HN 0.641 nan 8.230 nan 0.000 0.407 60 L N 6.032 127.333 121.223 0.129 0.000 2.406 60 L HA 0.687 5.029 4.340 0.003 0.000 0.272 60 L C -1.888 175.049 176.870 0.111 0.000 0.980 60 L CA -0.240 54.675 54.840 0.126 0.000 0.831 60 L CB 1.756 43.929 42.059 0.190 0.000 1.253 60 L HN 0.577 nan 8.230 nan 0.000 0.406 61 L N 5.984 127.253 121.223 0.076 0.000 2.356 61 L HA 0.744 5.085 4.340 0.003 0.000 0.277 61 L C -1.033 175.906 176.870 0.115 0.000 0.996 61 L CA -0.899 53.994 54.840 0.089 0.000 0.822 61 L CB 2.066 44.154 42.059 0.047 0.000 1.256 61 L HN 0.314 nan 8.230 nan 0.000 0.413 62 V N 4.104 124.124 119.914 0.177 0.000 2.419 62 V HA 0.324 4.445 4.120 0.003 0.000 0.287 62 V C -0.091 176.213 176.094 0.349 0.000 1.017 62 V CA -0.614 61.825 62.300 0.232 0.000 0.844 62 V CB 2.102 34.032 31.823 0.178 0.000 1.011 62 V HN 0.431 nan 8.190 nan 0.000 0.429 63 V N 4.344 124.419 119.914 0.270 0.000 2.465 63 V HA 0.460 4.581 4.120 0.003 0.000 0.279 63 V C 0.772 177.025 176.094 0.264 0.000 1.045 63 V CA -0.231 62.198 62.300 0.215 0.000 0.938 63 V CB 1.785 33.669 31.823 0.101 0.000 0.986 63 V HN 0.993 nan 8.190 nan 0.000 0.467 64 S N 2.825 118.655 115.700 0.217 0.000 2.632 64 S HA 0.282 4.753 4.470 0.003 0.000 0.267 64 S C 0.860 175.379 174.600 -0.134 0.000 1.276 64 S CA -0.549 57.610 58.200 -0.069 0.000 0.998 64 S CB 0.991 64.182 63.200 -0.015 0.000 0.953 64 S HN 0.725 nan 8.310 nan 0.000 0.547 65 E N 0.584 120.632 120.200 -0.253 0.000 2.171 65 E HA -0.167 4.185 4.350 0.003 0.000 0.197 65 E C 1.938 178.485 176.600 -0.088 0.000 0.997 65 E CA 1.709 58.037 56.400 -0.121 0.000 0.810 65 E CB -0.521 29.119 29.700 -0.100 0.000 0.738 65 E HN 0.948 nan 8.360 nan 0.000 0.467 66 T N -2.881 111.604 114.554 -0.116 0.000 3.113 66 T HA 0.083 4.435 4.350 0.003 0.000 0.263 66 T C 1.482 176.145 174.700 -0.061 0.000 1.143 66 T CA 0.679 62.731 62.100 -0.081 0.000 1.090 66 T CB 0.215 69.032 68.868 -0.086 0.000 0.922 66 T HN 0.300 nan 8.240 nan 0.000 0.521 67 G N 0.698 109.464 108.800 -0.056 0.000 2.131 67 G HA2 -0.163 3.798 3.960 0.003 0.000 0.223 67 G HA3 -0.163 3.798 3.960 0.003 0.000 0.223 67 G C -0.182 174.675 174.900 -0.071 0.000 0.990 67 G CA -0.001 45.071 45.100 -0.046 0.000 0.671 67 G HN 0.620 nan 8.290 nan 0.000 0.521 68 L N 1.626 122.783 121.223 -0.110 0.000 2.305 68 L HA 0.623 4.964 4.340 0.003 0.000 0.281 68 L C 0.361 177.083 176.870 -0.246 0.000 1.085 68 L CA -0.205 54.492 54.840 -0.238 0.000 0.813 68 L CB 1.453 43.267 42.059 -0.409 0.000 1.157 68 L HN 0.015 nan 8.230 nan 0.000 0.436 69 V N 7.046 126.832 119.914 -0.212 0.000 2.284 69 V HA 0.168 4.290 4.120 0.003 0.000 0.260 69 V C -0.396 175.640 176.094 -0.098 0.000 1.084 69 V CA -0.607 61.638 62.300 -0.093 0.000 0.894 69 V CB -0.193 31.608 31.823 -0.037 0.000 1.119 69 V HN 0.501 nan 8.190 nan 0.000 0.484 70 Y N 2.981 123.337 120.300 0.093 0.000 2.377 70 Y HA 0.492 5.043 4.550 0.002 0.000 0.330 70 Y C 1.049 176.996 175.900 0.079 0.000 1.108 70 Y CA -0.042 58.111 58.100 0.087 0.000 1.308 70 Y CB 1.197 39.715 38.460 0.098 0.000 1.216 70 Y HN 0.665 nan 8.280 nan 0.000 0.518 71 T N 1.030 115.720 114.554 0.227 0.000 2.896 71 T HA 0.706 5.058 4.350 0.003 0.000 0.297 71 T C -1.590 173.236 174.700 0.211 0.000 1.108 71 T CA -0.848 61.353 62.100 0.169 0.000 1.004 71 T CB 1.713 70.630 68.868 0.083 0.000 1.159 71 T HN 0.409 nan 8.240 nan 0.000 0.499 72 F N 2.024 122.018 119.950 0.074 0.000 2.573 72 F HA 0.697 5.225 4.527 0.002 0.000 0.316 72 F C -0.884 174.974 175.800 0.097 0.000 1.148 72 F CA -0.184 57.864 58.000 0.080 0.000 0.940 72 F CB 1.969 41.014 39.000 0.075 0.000 1.214 72 F HN 1.047 nan 8.300 nan 0.000 0.448 73 S N 2.794 117.907 115.700 -0.979 0.000 2.541 73 S HA 0.732 5.204 4.470 0.003 0.000 0.271 73 S C -0.684 173.515 174.600 -0.668 0.000 1.133 73 S CA -0.399 57.445 58.200 -0.593 0.000 0.876 73 S CB 1.427 64.526 63.200 -0.169 0.000 1.105 73 S HN 0.903 nan 8.310 nan 0.000 0.470 74 T N -0.362 114.020 114.554 -0.287 0.000 2.874 74 T HA 0.526 4.878 4.350 0.003 0.000 0.281 74 T C -1.562 173.077 174.700 -0.102 0.000 0.994 74 T CA -1.677 60.337 62.100 -0.144 0.000 1.015 74 T CB 0.439 69.293 68.868 -0.023 0.000 1.028 74 T HN 0.438 nan 8.240 nan 0.000 0.523 75 P HA -0.212 nan 4.420 nan 0.000 0.217 75 P C 1.272 178.521 177.300 -0.085 0.000 1.158 75 P CA 1.438 64.497 63.100 -0.068 0.000 0.887 75 P CB 0.078 31.746 31.700 -0.053 0.000 0.792 76 K N -1.325 118.977 120.400 -0.163 0.000 2.148 76 K HA -0.044 4.278 4.320 0.003 0.000 0.204 76 K C 1.946 178.453 176.600 -0.155 0.000 1.050 76 K CA 1.029 57.180 56.287 -0.226 0.000 0.942 76 K CB -0.663 31.593 32.500 -0.406 0.000 0.724 76 K HN 0.235 nan 8.250 nan 0.000 0.446 77 F N 1.270 121.193 119.950 -0.044 0.000 2.765 77 F HA 0.115 4.644 4.527 0.002 0.000 0.302 77 F C 2.138 177.904 175.800 -0.056 0.000 1.111 77 F CA -0.367 57.607 58.000 -0.044 0.000 1.359 77 F CB -0.245 38.728 39.000 -0.045 0.000 1.097 77 F HN 0.125 nan 8.300 nan 0.000 0.577 78 E N 1.434 121.692 120.200 0.097 0.000 2.085 78 E HA -0.180 4.171 4.350 0.003 0.000 0.194 78 E C -0.618 176.004 176.600 0.035 0.000 0.994 78 E CA 1.252 57.670 56.400 0.031 0.000 0.801 78 E CB -0.787 28.906 29.700 -0.012 0.000 0.743 78 E HN 0.159 nan 8.360 nan 0.000 0.453 79 P HA -0.150 nan 4.420 nan 0.000 0.223 79 P C 1.189 178.512 177.300 0.037 0.000 1.144 79 P CA 1.073 64.193 63.100 0.034 0.000 0.783 79 P CB -0.106 31.614 31.700 0.033 0.000 0.771 80 I N -0.155 120.447 120.570 0.054 0.000 2.546 80 I HA -0.110 4.061 4.170 0.003 0.000 0.255 80 I C 1.953 178.075 176.117 0.008 0.000 1.163 80 I CA 1.137 62.455 61.300 0.030 0.000 1.457 80 I CB -0.081 37.932 38.000 0.021 0.000 1.092 80 I HN -0.113 nan 8.210 nan 0.000 0.434 81 V N -3.372 116.548 119.914 0.009 0.000 3.427 81 V HA 0.197 4.318 4.120 0.003 0.000 0.305 81 V C 1.387 177.481 176.094 0.001 0.000 1.412 81 V CA 0.671 62.972 62.300 0.001 0.000 1.086 81 V CB -0.530 31.292 31.823 -0.001 0.000 0.964 81 V HN 0.403 nan 8.190 nan 0.000 0.439 82 T N -3.802 110.755 114.554 0.004 0.000 2.964 82 T HA 0.308 4.659 4.350 0.003 0.000 0.250 82 T C 0.753 175.455 174.700 0.003 0.000 0.982 82 T CA 0.004 62.105 62.100 0.002 0.000 0.959 82 T CB 0.173 69.043 68.868 0.002 0.000 1.141 82 T HN 0.502 nan 8.240 nan 0.000 0.494 83 Q N 0.302 120.105 119.800 0.006 0.000 2.180 83 Q HA 0.622 4.963 4.340 0.003 0.000 0.241 83 Q C 1.728 177.730 176.000 0.003 0.000 0.970 83 Q CA -0.115 55.691 55.803 0.005 0.000 0.919 83 Q CB 1.090 29.833 28.738 0.008 0.000 1.222 83 Q HN 0.350 nan 8.270 nan 0.000 0.482 84 Q N 0.797 120.598 119.800 0.003 0.000 2.079 84 Q HA -0.215 4.127 4.340 0.003 0.000 0.200 84 Q C 1.667 177.668 176.000 0.002 0.000 0.974 84 Q CA 2.154 57.958 55.803 0.001 0.000 0.840 84 Q CB -0.547 28.191 28.738 0.001 0.000 0.898 84 Q HN 0.762 nan 8.270 nan 0.000 0.430 85 E N -0.391 119.811 120.200 0.004 0.000 2.058 85 E HA -0.139 4.212 4.350 0.003 0.000 0.194 85 E C 2.274 178.877 176.600 0.004 0.000 0.997 85 E CA 1.265 57.668 56.400 0.005 0.000 0.801 85 E CB -0.356 29.349 29.700 0.008 0.000 0.746 85 E HN 0.658 nan 8.360 nan 0.000 0.450 86 G N 0.567 109.370 108.800 0.005 0.000 2.394 86 G HA2 -0.223 3.739 3.960 0.003 0.000 0.214 86 G HA3 -0.223 3.739 3.960 0.003 0.000 0.214 86 G C 1.612 176.510 174.900 -0.004 0.000 1.176 86 G CA 0.382 45.483 45.100 0.001 0.000 0.786 86 G HN 0.146 nan 8.290 nan 0.000 0.533 87 R N 0.387 120.886 120.500 -0.003 0.000 2.103 87 R HA -0.090 4.251 4.340 0.003 0.000 0.242 87 R C 2.409 178.705 176.300 -0.006 0.000 1.142 87 R CA 1.579 57.676 56.100 -0.006 0.000 0.960 87 R CB -0.483 29.814 30.300 -0.005 0.000 0.858 87 R HN 0.476 nan 8.270 nan 0.000 0.439 88 N N 0.381 119.079 118.700 -0.004 0.000 2.106 88 N HA -0.162 4.579 4.740 0.003 0.000 0.188 88 N C 1.724 177.231 175.510 -0.005 0.000 1.029 88 N CA 0.637 53.684 53.050 -0.005 0.000 0.848 88 N CB -0.092 38.393 38.487 -0.003 0.000 1.007 88 N HN 0.035 nan 8.380 nan 0.000 0.423 89 L N 1.444 122.664 121.223 -0.005 0.000 2.131 89 L HA -0.034 4.308 4.340 0.003 0.000 0.210 89 L C 1.684 178.549 176.870 -0.008 0.000 1.092 89 L CA 1.328 56.165 54.840 -0.006 0.000 0.759 89 L CB -0.337 41.719 42.059 -0.006 0.000 0.903 89 L HN 0.210 nan 8.230 nan 0.000 0.435 90 I N -0.925 119.640 120.570 -0.009 0.000 2.202 90 I HA -0.284 3.888 4.170 0.003 0.000 0.242 90 I C 2.564 178.677 176.117 -0.007 0.000 1.091 90 I CA 1.458 62.753 61.300 -0.009 0.000 1.368 90 I CB -0.327 37.668 38.000 -0.009 0.000 1.058 90 I HN 0.425 nan 8.210 nan 0.000 0.410 91 Q N 1.104 120.900 119.800 -0.008 0.000 2.084 91 Q HA -0.229 4.113 4.340 0.003 0.000 0.202 91 Q C 2.313 178.309 176.000 -0.007 0.000 0.978 91 Q CA 1.942 57.740 55.803 -0.008 0.000 0.844 91 Q CB -0.082 28.651 28.738 -0.009 0.000 0.898 91 Q HN 0.534 nan 8.270 nan 0.000 0.426 92 A N 0.242 123.059 122.820 -0.006 0.000 1.865 92 A HA -0.253 4.069 4.320 0.003 0.000 0.217 92 A C 2.382 179.963 177.584 -0.005 0.000 1.191 92 A CA 1.640 53.673 52.037 -0.005 0.000 0.623 92 A CB -1.288 17.709 19.000 -0.005 0.000 0.826 92 A HN 0.656 nan 8.150 nan 0.000 0.444 93 C N -0.814 118.483 119.300 -0.005 0.000 2.403 93 C HA -0.099 4.363 4.460 0.003 0.000 0.277 93 C C 2.613 177.601 174.990 -0.002 0.000 1.248 93 C CA 1.163 60.179 59.018 -0.003 0.000 1.762 93 C CB -1.517 26.221 27.740 -0.004 0.000 2.014 93 C HN 0.609 nan 8.230 nan 0.000 0.486 94 L N 0.667 121.889 121.223 -0.002 0.000 2.313 94 L HA -0.022 4.320 4.340 0.003 0.000 0.214 94 L C 1.782 178.650 176.870 -0.004 0.000 1.119 94 L CA 0.871 55.710 54.840 -0.001 0.000 0.809 94 L CB -0.597 41.462 42.059 -0.001 0.000 0.933 94 L HN 0.394 nan 8.230 nan 0.000 0.449 95 N N 0.661 119.357 118.700 -0.005 0.000 2.521 95 N HA 0.060 4.801 4.740 0.003 0.000 0.188 95 N C 0.576 176.082 175.510 -0.006 0.000 1.146 95 N CA 0.232 53.278 53.050 -0.006 0.000 0.893 95 N CB 0.031 38.514 38.487 -0.006 0.000 0.975 95 N HN 0.176 nan 8.380 nan 0.000 0.451 96 A N 1.979 124.796 122.820 -0.005 0.000 2.351 96 A HA 0.370 4.691 4.320 0.003 0.000 0.257 96 A C -1.792 175.788 177.584 -0.007 0.000 1.087 96 A CA -0.998 51.035 52.037 -0.006 0.000 0.798 96 A CB -0.188 18.810 19.000 -0.005 0.000 1.033 96 A HN 0.029 nan 8.150 nan 0.000 0.488 97 P HA 0.079 nan 4.420 nan 0.000 0.267 97 P C -0.429 176.864 177.300 -0.013 0.000 1.205 97 P CA -0.158 62.936 63.100 -0.010 0.000 0.765 97 P CB 0.688 32.382 31.700 -0.010 0.000 0.828 98 D N 1.228 121.618 120.400 -0.016 0.000 2.120 98 D HA -0.175 4.467 4.640 0.003 0.000 0.191 98 D C 0.732 177.018 176.300 -0.023 0.000 0.994 98 D CA 1.617 55.604 54.000 -0.022 0.000 0.838 98 D CB -0.756 40.027 40.800 -0.029 0.000 0.976 98 D HN 0.670 nan 8.370 nan 0.000 0.447 99 D N 0.000 120.386 120.400 -0.024 0.000 6.856 99 D HA 0.000 4.642 4.640 0.003 0.000 0.175 99 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 99 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683