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 1gtn_1_E DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.716 174.600 0.193 0.000 1.055 7 S CA 0.000 58.284 58.200 0.141 0.000 1.107 7 S CB 0.000 63.295 63.200 0.158 0.000 0.593 8 D N 1.688 122.198 120.400 0.184 0.000 2.390 8 D HA 0.463 5.103 4.640 -0.001 0.000 0.236 8 D C -0.095 176.333 176.300 0.213 0.000 1.189 8 D CA 0.916 54.999 54.000 0.138 0.000 0.887 8 D CB 0.298 41.173 40.800 0.124 0.000 1.198 8 D HN 0.350 nan 8.370 nan 0.000 0.444 9 F N -1.229 118.742 119.950 0.035 0.000 2.715 9 F HA 0.618 5.144 4.527 -0.001 0.000 0.318 9 F C -1.150 174.592 175.800 -0.096 0.000 1.141 9 F CA -1.215 56.736 58.000 -0.081 0.000 0.950 9 F CB 0.919 39.886 39.000 -0.055 0.000 1.374 9 F HN 0.120 nan 8.300 nan 0.000 0.477 10 V N -0.273 119.737 119.914 0.159 0.000 2.925 10 V HA 0.862 4.981 4.120 -0.001 0.000 0.311 10 V C -1.647 174.563 176.094 0.193 0.000 1.104 10 V CA -0.990 61.333 62.300 0.039 0.000 0.954 10 V CB 1.356 33.127 31.823 -0.086 0.000 1.022 10 V HN 0.936 nan 8.190 nan 0.000 0.427 11 V N 5.199 125.201 119.914 0.147 0.000 2.427 11 V HA 0.610 4.730 4.120 -0.001 0.000 0.286 11 V C -0.296 175.839 176.094 0.068 0.000 1.034 11 V CA -0.230 62.150 62.300 0.133 0.000 0.893 11 V CB 1.168 33.092 31.823 0.168 0.000 0.982 11 V HN 0.790 nan 8.190 nan 0.000 0.452 12 I N 4.803 125.406 120.570 0.055 0.000 2.439 12 I HA 0.426 4.596 4.170 -0.001 0.000 0.283 12 I C -0.211 175.940 176.117 0.058 0.000 1.023 12 I CA -0.246 61.081 61.300 0.045 0.000 1.100 12 I CB 1.673 39.680 38.000 0.013 0.000 1.238 12 I HN 0.548 nan 8.210 nan 0.000 0.445 13 K N 5.848 126.306 120.400 0.096 0.000 2.265 13 K HA 0.805 5.124 4.320 -0.001 0.000 0.267 13 K C -0.503 176.138 176.600 0.069 0.000 0.994 13 K CA -0.546 55.789 56.287 0.079 0.000 0.860 13 K CB 1.399 33.956 32.500 0.095 0.000 1.099 13 K HN 0.689 nan 8.250 nan 0.000 0.448 14 A N 5.594 128.436 122.820 0.036 0.000 2.404 14 A HA 0.209 4.528 4.320 -0.001 0.000 0.273 14 A C 0.718 178.317 177.584 0.024 0.000 1.144 14 A CA -0.429 51.623 52.037 0.025 0.000 0.806 14 A CB -0.041 18.964 19.000 0.009 0.000 1.080 14 A HN 0.966 nan 8.150 nan 0.000 0.509 15 L N 1.524 122.766 121.223 0.032 0.000 2.599 15 L HA 0.124 4.463 4.340 -0.001 0.000 0.230 15 L C 0.867 177.744 176.870 0.011 0.000 1.141 15 L CA 0.562 55.416 54.840 0.023 0.000 0.877 15 L CB -0.550 41.532 42.059 0.039 0.000 1.009 15 L HN 0.955 nan 8.230 nan 0.000 0.447 16 E N -2.435 117.770 120.200 0.008 0.000 2.423 16 E HA 0.244 4.593 4.350 -0.001 0.000 0.280 16 E C -1.465 175.134 176.600 -0.002 0.000 1.030 16 E CA -1.009 55.392 56.400 0.002 0.000 0.812 16 E CB 0.945 30.646 29.700 0.003 0.000 1.313 16 E HN -0.230 nan 8.360 nan 0.000 0.456 17 D N 0.207 120.605 120.400 -0.004 0.000 2.423 17 D HA 0.290 4.930 4.640 -0.001 0.000 0.238 17 D C 1.043 177.337 176.300 -0.010 0.000 1.142 17 D CA 2.074 56.070 54.000 -0.007 0.000 0.884 17 D CB 0.891 41.687 40.800 -0.007 0.000 1.199 17 D HN 0.863 nan 8.370 nan 0.000 0.438 18 G N 0.636 109.428 108.800 -0.014 0.000 2.143 18 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 18 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 18 G C 0.363 175.248 174.900 -0.026 0.000 0.991 18 G CA 0.178 45.266 45.100 -0.020 0.000 0.689 18 G HN 0.480 nan 8.290 nan 0.000 0.522 19 V N 0.901 120.801 119.914 -0.023 0.000 2.740 19 V HA 0.232 4.351 4.120 -0.001 0.000 0.303 19 V C 0.627 176.693 176.094 -0.048 0.000 1.054 19 V CA -0.122 62.161 62.300 -0.029 0.000 1.106 19 V CB 1.194 33.007 31.823 -0.018 0.000 0.957 19 V HN 0.426 nan 8.190 nan 0.000 0.486 20 N N 2.533 121.193 118.700 -0.067 0.000 2.372 20 N HA 0.442 5.181 4.740 -0.001 0.000 0.285 20 N C -1.154 174.287 175.510 -0.116 0.000 1.008 20 N CA -0.363 52.626 53.050 -0.102 0.000 0.880 20 N CB 2.276 40.687 38.487 -0.128 0.000 1.239 20 N HN 0.368 nan 8.380 nan 0.000 0.484 21 V N 4.188 124.032 119.914 -0.117 0.000 2.347 21 V HA 0.454 4.574 4.120 -0.001 0.000 0.280 21 V C 0.285 176.275 176.094 -0.172 0.000 1.021 21 V CA -0.547 61.682 62.300 -0.118 0.000 0.847 21 V CB 0.851 32.634 31.823 -0.068 0.000 0.990 21 V HN 0.493 nan 8.190 nan 0.000 0.444 22 I N 3.883 124.309 120.570 -0.240 0.000 2.377 22 I HA 0.598 4.767 4.170 -0.001 0.000 0.293 22 I C 0.860 176.813 176.117 -0.273 0.000 0.987 22 I CA -0.241 60.840 61.300 -0.364 0.000 1.185 22 I CB 1.794 39.395 38.000 -0.665 0.000 1.341 22 I HN 0.671 nan 8.210 nan 0.000 0.455 23 G N 6.594 115.214 108.800 -0.301 0.000 2.335 23 G HA2 0.607 4.566 3.960 -0.001 0.000 0.316 23 G HA3 0.607 4.566 3.960 -0.001 0.000 0.316 23 G C -0.895 173.925 174.900 -0.133 0.000 1.129 23 G CA -0.387 44.581 45.100 -0.221 0.000 0.899 23 G HN 0.267 nan 8.290 nan 0.000 0.448 24 L N 2.102 123.426 121.223 0.168 0.000 2.312 24 L HA 0.384 4.724 4.340 -0.001 0.000 0.281 24 L C 1.320 178.431 176.870 0.402 0.000 1.070 24 L CA -0.414 54.620 54.840 0.324 0.000 0.805 24 L CB 1.600 43.833 42.059 0.291 0.000 1.174 24 L HN 0.666 nan 8.230 nan 0.000 0.434 25 T N 0.637 115.436 114.554 0.409 0.000 2.916 25 T HA 0.203 4.552 4.350 -0.001 0.000 0.303 25 T C 0.348 175.146 174.700 0.164 0.000 1.025 25 T CA -0.632 61.632 62.100 0.274 0.000 1.142 25 T CB 0.388 69.371 68.868 0.192 0.000 0.947 25 T HN 0.568 nan 8.240 nan 0.000 0.544 26 R N 1.609 122.176 120.500 0.111 0.000 2.543 26 R HA 0.519 4.859 4.340 -0.001 0.000 0.277 26 R C 0.765 177.080 176.300 0.026 0.000 1.074 26 R CA 0.906 57.039 56.100 0.055 0.000 1.076 26 R CB -0.280 30.027 30.300 0.011 0.000 0.993 26 R HN 1.188 nan 8.270 nan 0.000 0.459 27 G N 1.115 109.926 108.800 0.018 0.000 2.298 27 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.309 27 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.309 27 G C -0.006 174.903 174.900 0.014 0.000 1.279 27 G CA -0.175 44.929 45.100 0.007 0.000 1.042 27 G HN 0.689 nan 8.290 nan 0.000 0.480 28 A N -0.939 121.887 122.820 0.010 0.000 2.014 28 A HA 0.289 4.608 4.320 -0.001 0.000 0.218 28 A C 0.795 178.388 177.584 0.015 0.000 1.163 28 A CA 2.074 54.117 52.037 0.009 0.000 0.652 28 A CB -0.225 18.779 19.000 0.005 0.000 0.808 28 A HN 0.559 nan 8.150 nan 0.000 0.449 29 D N 0.105 120.518 120.400 0.021 0.000 2.163 29 D HA 0.447 5.086 4.640 -0.001 0.000 0.248 29 D C -0.860 175.463 176.300 0.039 0.000 1.035 29 D CA 0.269 54.283 54.000 0.024 0.000 0.872 29 D CB 1.540 42.354 40.800 0.023 0.000 1.183 29 D HN 0.021 nan 8.370 nan 0.000 0.445 30 T N 2.198 116.770 114.554 0.029 0.000 2.791 30 T HA 0.597 4.947 4.350 -0.001 0.000 0.288 30 T C 0.114 174.821 174.700 0.011 0.000 0.999 30 T CA -0.707 61.420 62.100 0.044 0.000 0.952 30 T CB 1.671 70.562 68.868 0.039 0.000 0.938 30 T HN 0.223 nan 8.240 nan 0.000 0.444 31 R N 1.483 122.018 120.500 0.059 0.000 2.643 31 R HA 0.547 4.887 4.340 -0.001 0.000 0.269 31 R C -1.472 174.936 176.300 0.180 0.000 1.037 31 R CA -0.818 55.294 56.100 0.019 0.000 0.894 31 R CB 1.234 31.581 30.300 0.079 0.000 1.238 31 R HN 0.372 nan 8.270 nan 0.000 0.459 32 F N 3.239 123.217 119.950 0.047 0.000 2.456 32 F HA 0.183 4.709 4.527 -0.001 0.000 0.358 32 F C 1.382 177.203 175.800 0.035 0.000 1.095 32 F CA -0.280 57.721 58.000 0.000 0.000 1.216 32 F CB 0.897 39.875 39.000 -0.036 0.000 1.125 32 F HN 0.713 nan 8.300 nan 0.000 0.549 33 H N -1.015 118.207 119.070 0.254 0.000 3.058 33 H HA 0.279 4.835 4.556 -0.001 0.000 0.258 33 H C -0.461 174.985 175.328 0.198 0.000 1.015 33 H CA 0.063 56.220 56.048 0.181 0.000 1.210 33 H CB 0.252 30.104 29.762 0.150 0.000 1.481 33 H HN 0.570 nan 8.280 nan 0.000 0.492 34 H N -0.276 118.567 119.070 -0.377 0.000 3.086 34 H HA 0.511 5.066 4.556 -0.001 0.000 0.353 34 H C -1.663 173.531 175.328 -0.223 0.000 1.134 34 H CA -0.682 55.254 56.048 -0.187 0.000 1.248 34 H CB 2.079 31.793 29.762 -0.079 0.000 1.878 34 H HN 0.163 nan 8.280 nan 0.000 0.527 35 S N 3.456 118.678 115.700 -0.796 0.000 2.669 35 S HA 0.249 4.718 4.470 -0.001 0.000 0.315 35 S C -0.903 173.300 174.600 -0.661 0.000 1.106 35 S CA -0.677 57.180 58.200 -0.572 0.000 1.107 35 S CB 0.501 63.490 63.200 -0.353 0.000 0.990 35 S HN 0.643 nan 8.310 nan 0.000 0.471 36 E N 3.608 123.604 120.200 -0.339 0.000 2.194 36 E HA 0.275 4.624 4.350 -0.001 0.000 0.284 36 E C -0.391 176.154 176.600 -0.092 0.000 1.035 36 E CA -0.353 55.986 56.400 -0.101 0.000 0.836 36 E CB 0.616 30.370 29.700 0.090 0.000 1.070 36 E HN 0.503 nan 8.360 nan 0.000 0.401 37 K N 4.689 125.045 120.400 -0.072 0.000 2.276 37 K HA 0.306 4.625 4.320 -0.001 0.000 0.283 37 K C -0.970 175.613 176.600 -0.029 0.000 1.044 37 K CA -0.326 55.928 56.287 -0.055 0.000 0.944 37 K CB 0.402 32.873 32.500 -0.048 0.000 1.012 37 K HN 0.538 nan 8.250 nan 0.000 0.472 38 L N 3.862 125.069 121.223 -0.027 0.000 2.341 38 L HA 0.398 4.737 4.340 -0.001 0.000 0.278 38 L C -0.446 176.417 176.870 -0.012 0.000 1.005 38 L CA -1.145 53.687 54.840 -0.014 0.000 0.818 38 L CB 1.762 43.815 42.059 -0.011 0.000 1.259 38 L HN 0.670 nan 8.230 nan 0.000 0.418 39 D N 1.371 121.766 120.400 -0.008 0.000 2.332 39 D HA 0.142 4.782 4.640 -0.001 0.000 0.252 39 D C -0.133 176.164 176.300 -0.005 0.000 1.050 39 D CA -0.634 53.361 54.000 -0.007 0.000 0.970 39 D CB 1.407 42.203 40.800 -0.007 0.000 1.141 39 D HN 0.276 nan 8.370 nan 0.000 0.485 40 K N 0.102 120.499 120.400 -0.005 0.000 2.405 40 K HA 0.154 4.474 4.320 -0.001 0.000 0.273 40 K C 0.888 177.485 176.600 -0.005 0.000 1.116 40 K CA 0.975 57.260 56.287 -0.004 0.000 1.155 40 K CB -0.527 31.970 32.500 -0.005 0.000 0.858 40 K HN 0.606 nan 8.250 nan 0.000 0.477 41 G N 2.828 111.626 108.800 -0.004 0.000 2.194 41 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.236 41 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.236 41 G C -0.318 174.579 174.900 -0.004 0.000 0.987 41 G CA 0.102 45.197 45.100 -0.007 0.000 0.635 41 G HN 0.654 nan 8.290 nan 0.000 0.520 42 E N 0.067 120.266 120.200 -0.001 0.000 2.354 42 E HA 0.487 4.836 4.350 -0.001 0.000 0.269 42 E C -0.107 176.496 176.600 0.006 0.000 1.036 42 E CA -0.281 56.119 56.400 -0.001 0.000 0.876 42 E CB 1.995 31.694 29.700 -0.002 0.000 1.009 42 E HN 0.120 nan 8.360 nan 0.000 0.416 43 V N 3.742 123.658 119.914 0.005 0.000 2.513 43 V HA 0.337 4.456 4.120 -0.001 0.000 0.299 43 V C -0.665 175.431 176.094 0.004 0.000 1.035 43 V CA -0.777 61.530 62.300 0.012 0.000 0.889 43 V CB 1.566 33.396 31.823 0.012 0.000 0.988 43 V HN 0.431 nan 8.190 nan 0.000 0.440 44 L N 5.976 127.203 121.223 0.007 0.000 2.362 44 L HA 0.700 5.039 4.340 -0.001 0.000 0.275 44 L C -0.862 176.007 176.870 -0.001 0.000 0.998 44 L CA 0.038 54.876 54.840 -0.004 0.000 0.820 44 L CB 1.656 43.713 42.059 -0.003 0.000 1.270 44 L HN 0.561 nan 8.230 nan 0.000 0.415 45 I N 5.079 125.631 120.570 -0.029 0.000 2.382 45 I HA 0.740 4.909 4.170 -0.001 0.000 0.286 45 I C -0.263 175.822 176.117 -0.054 0.000 1.002 45 I CA -0.238 61.036 61.300 -0.042 0.000 1.135 45 I CB 1.659 39.566 38.000 -0.154 0.000 1.288 45 I HN 0.711 nan 8.210 nan 0.000 0.448 46 A N 6.066 128.887 122.820 0.002 0.000 2.371 46 A HA 0.759 5.078 4.320 -0.001 0.000 0.311 46 A C -0.788 176.781 177.584 -0.026 0.000 1.068 46 A CA -0.615 51.404 52.037 -0.031 0.000 0.744 46 A CB 1.342 20.307 19.000 -0.058 0.000 1.239 46 A HN 0.676 nan 8.150 nan 0.000 0.435 47 Q N 0.368 120.149 119.800 -0.031 0.000 2.204 47 Q HA 0.564 4.904 4.340 -0.001 0.000 0.254 47 Q C -1.320 174.603 176.000 -0.129 0.000 0.981 47 Q CA -0.550 55.248 55.803 -0.008 0.000 0.897 47 Q CB 1.479 30.268 28.738 0.086 0.000 1.273 47 Q HN 0.649 nan 8.270 nan 0.000 0.464 48 F N 1.007 121.014 119.950 0.094 0.000 2.443 48 F HA 0.249 4.776 4.527 -0.000 0.000 0.353 48 F C 0.957 176.799 175.800 0.070 0.000 1.101 48 F CA 0.065 58.109 58.000 0.075 0.000 1.226 48 F CB 0.958 39.988 39.000 0.050 0.000 1.140 48 F HN 0.455 nan 8.300 nan 0.000 0.557 49 T N -1.780 112.927 114.554 0.256 0.000 2.838 49 T HA 0.260 4.610 4.350 -0.001 0.000 0.292 49 T C 0.750 175.514 174.700 0.108 0.000 1.113 49 T CA -0.769 61.427 62.100 0.160 0.000 1.008 49 T CB 1.443 70.402 68.868 0.151 0.000 1.259 49 T HN 0.680 nan 8.240 nan 0.000 0.520 50 E N -0.343 119.878 120.200 0.035 0.000 2.233 50 E HA -0.282 4.067 4.350 -0.001 0.000 0.199 50 E C 1.059 177.496 176.600 -0.272 0.000 1.004 50 E CA 1.836 58.158 56.400 -0.129 0.000 0.819 50 E CB -0.179 29.394 29.700 -0.213 0.000 0.738 50 E HN 0.786 nan 8.360 nan 0.000 0.478 51 H N -1.819 117.252 119.070 0.001 0.000 2.750 51 H HA 0.245 4.800 4.556 -0.001 0.000 0.263 51 H C -0.366 174.960 175.328 -0.004 0.000 0.964 51 H CA 0.673 56.682 56.048 -0.065 0.000 1.205 51 H CB 1.169 30.821 29.762 -0.185 0.000 1.454 51 H HN -0.116 nan 8.280 nan 0.000 0.503 52 T N -0.012 114.669 114.554 0.211 0.000 2.864 52 T HA 0.225 4.575 4.350 -0.001 0.000 0.299 52 T C 0.327 175.234 174.700 0.344 0.000 1.011 52 T CA -0.463 61.827 62.100 0.317 0.000 0.975 52 T CB 1.220 70.292 68.868 0.341 0.000 0.962 52 T HN 0.279 nan 8.240 nan 0.000 0.448 53 S N 1.159 117.048 115.700 0.316 0.000 2.701 53 S HA 0.685 5.154 4.470 -0.001 0.000 0.242 53 S C 0.267 175.042 174.600 0.291 0.000 1.025 53 S CA -0.279 58.081 58.200 0.268 0.000 1.016 53 S CB 0.467 63.724 63.200 0.096 0.000 0.977 53 S HN 0.880 nan 8.310 nan 0.000 0.546 54 A N 0.750 123.805 122.820 0.392 0.000 2.577 54 A HA 0.757 5.076 4.320 -0.001 0.000 0.297 54 A C -1.547 176.195 177.584 0.263 0.000 1.060 54 A CA -0.685 51.568 52.037 0.360 0.000 0.697 54 A CB 0.919 20.047 19.000 0.213 0.000 1.281 54 A HN 0.400 nan 8.150 nan 0.000 0.402 55 I N 1.291 121.978 120.570 0.194 0.000 2.533 55 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 55 I C -0.285 175.839 176.117 0.012 0.000 1.056 55 I CA -0.419 60.901 61.300 0.034 0.000 1.057 55 I CB 2.379 40.331 38.000 -0.080 0.000 1.240 55 I HN 0.672 nan 8.210 nan 0.000 0.423 56 K N 5.770 126.133 120.400 -0.061 0.000 2.345 56 K HA 0.763 5.082 4.320 -0.001 0.000 0.255 56 K C -1.737 174.797 176.600 -0.111 0.000 0.934 56 K CA -0.543 55.700 56.287 -0.073 0.000 0.801 56 K CB 2.118 34.553 32.500 -0.109 0.000 1.137 56 K HN 0.419 nan 8.250 nan 0.000 0.424 57 V N 4.364 124.236 119.914 -0.070 0.000 2.448 57 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 57 V C -0.427 175.633 176.094 -0.057 0.000 1.025 57 V CA -0.873 61.386 62.300 -0.068 0.000 0.859 57 V CB 1.468 33.265 31.823 -0.044 0.000 0.988 57 V HN 0.755 nan 8.190 nan 0.000 0.431 58 R N 2.661 123.122 120.500 -0.065 0.000 2.513 58 R HA 0.692 5.031 4.340 -0.001 0.000 0.301 58 R C 0.008 176.287 176.300 -0.036 0.000 0.968 58 R CA 0.423 56.494 56.100 -0.049 0.000 0.872 58 R CB 1.827 32.086 30.300 -0.068 0.000 1.177 58 R HN 1.210 nan 8.270 nan 0.000 0.444 59 G N 2.561 111.349 108.800 -0.020 0.000 2.555 59 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 59 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 59 G C -1.322 173.577 174.900 -0.002 0.000 1.275 59 G CA -0.901 44.192 45.100 -0.011 0.000 0.871 59 G HN 0.547 nan 8.290 nan 0.000 0.603 60 K N 0.406 120.810 120.400 0.006 0.000 2.363 60 K HA 0.571 4.890 4.320 -0.001 0.000 0.289 60 K C 0.374 176.992 176.600 0.029 0.000 1.063 60 K CA 0.563 56.861 56.287 0.018 0.000 0.967 60 K CB -0.041 32.471 32.500 0.020 0.000 0.987 60 K HN 1.423 nan 8.250 nan 0.000 0.473 61 A N 4.189 127.033 122.820 0.040 0.000 2.587 61 A HA 0.349 4.668 4.320 -0.001 0.000 0.293 61 A C -2.123 175.524 177.584 0.104 0.000 1.087 61 A CA -0.740 51.337 52.037 0.067 0.000 0.692 61 A CB 0.791 19.814 19.000 0.038 0.000 1.291 61 A HN 0.690 nan 8.150 nan 0.000 0.407 62 Y N 0.877 121.176 120.300 -0.001 0.000 2.330 62 Y HA 0.741 5.290 4.550 -0.001 0.000 0.336 62 Y C -0.566 175.337 175.900 0.004 0.000 1.036 62 Y CA -0.475 57.627 58.100 0.003 0.000 1.125 62 Y CB 0.948 39.411 38.460 0.004 0.000 1.194 62 Y HN 0.534 nan 8.280 nan 0.000 0.469 63 I N 5.696 126.102 120.570 -0.273 0.000 2.569 63 I HA 0.341 4.510 4.170 -0.001 0.000 0.290 63 I C -1.263 174.717 176.117 -0.229 0.000 1.088 63 I CA -0.823 60.385 61.300 -0.153 0.000 1.047 63 I CB 2.306 40.246 38.000 -0.100 0.000 1.237 63 I HN 0.502 nan 8.210 nan 0.000 0.421 64 Q N 4.095 123.834 119.800 -0.102 0.000 2.340 64 Q HA 0.653 4.992 4.340 -0.001 0.000 0.268 64 Q C -0.648 175.297 176.000 -0.092 0.000 1.031 64 Q CA -0.783 54.967 55.803 -0.088 0.000 0.804 64 Q CB 3.021 31.762 28.738 0.005 0.000 1.286 64 Q HN 0.779 nan 8.270 nan 0.000 0.448 65 T N -2.297 112.180 114.554 -0.129 0.000 2.838 65 T HA 0.370 4.719 4.350 -0.001 0.000 0.292 65 T C 0.653 175.209 174.700 -0.240 0.000 1.113 65 T CA -0.854 61.120 62.100 -0.210 0.000 1.008 65 T CB 1.587 70.341 68.868 -0.191 0.000 1.259 65 T HN 0.675 nan 8.240 nan 0.000 0.520 66 R N -0.336 119.952 120.500 -0.354 0.000 2.174 66 R HA -0.201 4.138 4.340 -0.001 0.000 0.253 66 R C 1.500 177.700 176.300 -0.167 0.000 1.165 66 R CA 2.103 58.022 56.100 -0.302 0.000 0.984 66 R CB -0.508 29.557 30.300 -0.392 0.000 0.873 66 R HN 0.703 nan 8.270 nan 0.000 0.456 67 H N -1.374 117.661 119.070 -0.058 0.000 2.539 67 H HA 0.307 4.862 4.556 -0.001 0.000 0.267 67 H C 1.092 176.394 175.328 -0.044 0.000 0.982 67 H CA 0.811 56.834 56.048 -0.043 0.000 1.146 67 H CB 0.464 30.205 29.762 -0.034 0.000 1.382 67 H HN 0.495 nan 8.280 nan 0.000 0.577 68 G N -0.246 108.564 108.800 0.016 0.000 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