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_A 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 0.000 174.728 174.600 0.214 0.000 1.055 7 S CA 0.000 58.293 58.200 0.155 0.000 1.107 7 S CB 0.000 63.304 63.200 0.174 0.000 0.593 8 D N 1.388 121.918 120.400 0.217 0.000 2.378 8 D HA 0.488 5.128 4.640 -0.000 0.000 0.238 8 D C -0.304 176.133 176.300 0.229 0.000 1.180 8 D CA 0.776 54.887 54.000 0.185 0.000 0.895 8 D CB 0.371 41.262 40.800 0.152 0.000 1.192 8 D HN 0.364 nan 8.370 nan 0.000 0.438 9 F N -1.612 118.348 119.950 0.016 0.000 2.643 9 F HA 0.620 5.147 4.527 -0.000 0.000 0.314 9 F C -1.378 174.361 175.800 -0.102 0.000 1.096 9 F CA -1.094 56.848 58.000 -0.096 0.000 0.953 9 F CB 0.893 39.854 39.000 -0.065 0.000 1.345 9 F HN 0.005 nan 8.300 nan 0.000 0.468 10 V N 2.315 122.177 119.914 -0.086 0.000 2.555 10 V HA 0.614 4.734 4.120 -0.000 0.000 0.302 10 V C -0.705 175.441 176.094 0.086 0.000 1.038 10 V CA -0.919 61.316 62.300 -0.109 0.000 0.887 10 V CB 1.775 33.508 31.823 -0.149 0.000 0.991 10 V HN 0.773 nan 8.190 nan 0.000 0.434 11 V N 5.820 125.783 119.914 0.081 0.000 2.398 11 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 11 V C -0.529 175.606 176.094 0.068 0.000 1.026 11 V CA -0.342 62.033 62.300 0.125 0.000 0.868 11 V CB 1.497 33.422 31.823 0.170 0.000 0.982 11 V HN 0.688 nan 8.190 nan 0.000 0.443 12 I N 4.954 125.560 120.570 0.060 0.000 2.439 12 I HA 0.416 4.585 4.170 -0.000 0.000 0.283 12 I C -0.132 176.022 176.117 0.062 0.000 1.023 12 I CA -0.212 61.118 61.300 0.050 0.000 1.100 12 I CB 1.627 39.636 38.000 0.016 0.000 1.238 12 I HN 0.444 nan 8.210 nan 0.000 0.445 13 K N 5.208 125.667 120.400 0.099 0.000 2.263 13 K HA 0.740 5.060 4.320 -0.000 0.000 0.272 13 K C -0.270 176.373 176.600 0.071 0.000 1.033 13 K CA -0.601 55.735 56.287 0.081 0.000 0.884 13 K CB 1.162 33.719 32.500 0.095 0.000 1.107 13 K HN 0.727 nan 8.250 nan 0.000 0.460 14 A N 5.826 128.668 122.820 0.037 0.000 2.438 14 A HA 0.155 4.475 4.320 -0.000 0.000 0.280 14 A C 0.697 178.295 177.584 0.023 0.000 1.160 14 A CA -0.153 51.898 52.037 0.024 0.000 0.821 14 A CB -0.154 18.852 19.000 0.009 0.000 1.101 14 A HN 0.938 nan 8.150 nan 0.000 0.515 15 L N 1.720 122.962 121.223 0.031 0.000 2.592 15 L HA 0.170 4.509 4.340 -0.000 0.000 0.227 15 L C 0.917 177.795 176.870 0.014 0.000 1.127 15 L CA 0.398 55.253 54.840 0.026 0.000 0.884 15 L CB -0.418 41.669 42.059 0.046 0.000 1.065 15 L HN 0.959 nan 8.230 nan 0.000 0.457 16 E N -2.345 117.861 120.200 0.009 0.000 2.454 16 E HA 0.278 4.628 4.350 -0.000 0.000 0.279 16 E C -1.464 175.135 176.600 -0.001 0.000 1.029 16 E CA -0.996 55.406 56.400 0.003 0.000 0.831 16 E CB 1.001 30.703 29.700 0.004 0.000 1.405 16 E HN -0.236 nan 8.360 nan 0.000 0.463 17 D N -0.320 120.078 120.400 -0.004 0.000 2.357 17 D HA 0.338 4.977 4.640 -0.000 0.000 0.242 17 D C 0.961 177.255 176.300 -0.011 0.000 1.153 17 D CA 1.607 55.602 54.000 -0.007 0.000 0.918 17 D CB 0.985 41.781 40.800 -0.007 0.000 1.181 17 D HN 0.850 nan 8.370 nan 0.000 0.435 18 G N -0.074 108.716 108.800 -0.016 0.000 2.143 18 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 18 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 18 G C 0.394 175.277 174.900 -0.028 0.000 0.991 18 G CA 0.233 45.319 45.100 -0.022 0.000 0.689 18 G HN 0.458 nan 8.290 nan 0.000 0.522 19 V N 0.123 120.022 119.914 -0.025 0.000 2.872 19 V HA 0.290 4.410 4.120 -0.000 0.000 0.307 19 V C 0.708 176.773 176.094 -0.049 0.000 1.072 19 V CA 0.465 62.748 62.300 -0.029 0.000 1.148 19 V CB 1.144 32.957 31.823 -0.017 0.000 0.954 19 V HN 0.487 nan 8.190 nan 0.000 0.490 20 N N 1.902 120.563 118.700 -0.065 0.000 2.354 20 N HA 0.549 5.289 4.740 -0.000 0.000 0.287 20 N C -1.308 174.134 175.510 -0.114 0.000 1.016 20 N CA -0.526 52.462 53.050 -0.103 0.000 0.871 20 N CB 2.166 40.574 38.487 -0.131 0.000 1.299 20 N HN 0.394 nan 8.380 nan 0.000 0.482 21 V N 3.718 123.562 119.914 -0.116 0.000 2.313 21 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 21 V C -0.216 175.786 176.094 -0.153 0.000 1.017 21 V CA -0.510 61.726 62.300 -0.105 0.000 0.823 21 V CB 0.265 32.054 31.823 -0.057 0.000 1.010 21 V HN 0.605 nan 8.190 nan 0.000 0.443 22 I N 3.900 124.341 120.570 -0.216 0.000 2.354 22 I HA 0.592 4.762 4.170 -0.000 0.000 0.292 22 I C 0.898 176.886 176.117 -0.214 0.000 0.989 22 I CA -0.233 60.862 61.300 -0.342 0.000 1.188 22 I CB 1.769 39.377 38.000 -0.654 0.000 1.342 22 I HN 0.650 nan 8.210 nan 0.000 0.457 23 G N 6.726 115.403 108.800 -0.206 0.000 2.322 23 G HA2 0.605 4.565 3.960 -0.000 0.000 0.309 23 G HA3 0.605 4.565 3.960 -0.000 0.000 0.309 23 G C -0.868 174.097 174.900 0.109 0.000 1.121 23 G CA -0.394 44.675 45.100 -0.052 0.000 0.886 23 G HN 0.275 nan 8.290 nan 0.000 0.447 24 L N 1.866 123.265 121.223 0.293 0.000 2.334 24 L HA 0.400 4.739 4.340 -0.000 0.000 0.277 24 L C 1.329 178.429 176.870 0.384 0.000 1.075 24 L CA -0.405 54.659 54.840 0.374 0.000 0.804 24 L CB 1.665 43.906 42.059 0.303 0.000 1.174 24 L HN 0.669 nan 8.230 nan 0.000 0.438 25 T N 0.554 115.309 114.554 0.335 0.000 2.888 25 T HA 0.207 4.557 4.350 -0.000 0.000 0.301 25 T C 0.279 175.053 174.700 0.123 0.000 1.001 25 T CA -0.624 61.599 62.100 0.204 0.000 1.147 25 T CB 0.326 69.280 68.868 0.143 0.000 0.931 25 T HN 0.572 nan 8.240 nan 0.000 0.541 26 R N 1.855 122.398 120.500 0.071 0.000 2.438 26 R HA 0.548 4.887 4.340 -0.000 0.000 0.287 26 R C 0.617 176.916 176.300 -0.002 0.000 1.077 26 R CA 0.683 56.799 56.100 0.027 0.000 1.034 26 R CB -0.167 30.127 30.300 -0.010 0.000 0.993 26 R HN 1.170 nan 8.270 nan 0.000 0.459 27 G N 1.241 110.040 108.800 -0.001 0.000 2.334 27 G HA2 0.047 4.006 3.960 -0.000 0.000 0.315 27 G HA3 0.047 4.006 3.960 -0.000 0.000 0.315 27 G C -0.036 174.864 174.900 -0.001 0.000 1.284 27 G CA -0.231 44.863 45.100 -0.009 0.000 0.985 27 G HN 0.663 nan 8.290 nan 0.000 0.504 28 A N -0.976 121.842 122.820 -0.003 0.000 2.015 28 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 28 A C 0.799 178.385 177.584 0.002 0.000 1.163 28 A CA 2.247 54.282 52.037 -0.002 0.000 0.646 28 A CB -0.281 18.717 19.000 -0.004 0.000 0.806 28 A HN 0.582 nan 8.150 nan 0.000 0.448 29 D N -0.837 119.567 120.400 0.007 0.000 2.252 29 D HA 0.503 5.143 4.640 -0.000 0.000 0.245 29 D C -0.918 175.393 176.300 0.019 0.000 1.009 29 D CA 0.137 54.142 54.000 0.008 0.000 0.870 29 D CB 1.599 42.403 40.800 0.008 0.000 1.251 29 D HN -0.039 nan 8.370 nan 0.000 0.460 30 T N 1.626 116.186 114.554 0.010 0.000 2.840 30 T HA 0.635 4.984 4.350 -0.000 0.000 0.287 30 T C 0.045 174.737 174.700 -0.013 0.000 0.991 30 T CA -0.876 61.235 62.100 0.018 0.000 0.964 30 T CB 1.484 70.357 68.868 0.009 0.000 0.954 30 T HN 0.480 nan 8.240 nan 0.000 0.438 31 R N 1.099 121.615 120.500 0.026 0.000 2.747 31 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 31 R C -1.752 174.639 176.300 0.152 0.000 1.032 31 R CA -0.979 55.098 56.100 -0.037 0.000 0.896 31 R CB 0.606 30.898 30.300 -0.013 0.000 1.253 31 R HN 0.236 nan 8.270 nan 0.000 0.461 32 F N 2.211 122.203 119.950 0.070 0.000 2.438 32 F HA 0.263 4.790 4.527 -0.001 0.000 0.356 32 F C 1.298 177.148 175.800 0.082 0.000 1.099 32 F CA -0.465 57.562 58.000 0.044 0.000 1.185 32 F CB 0.913 39.910 39.000 -0.004 0.000 1.115 32 F HN 0.801 nan 8.300 nan 0.000 0.526 33 H N -0.487 118.742 119.070 0.265 0.000 2.729 33 H HA 0.253 4.809 4.556 -0.000 0.000 0.263 33 H C -0.377 175.072 175.328 0.202 0.000 0.961 33 H CA 0.211 56.374 56.048 0.192 0.000 1.217 33 H CB 0.319 30.179 29.762 0.164 0.000 1.447 33 H HN 0.564 nan 8.280 nan 0.000 0.496 34 H N -0.237 118.531 119.070 -0.505 0.000 3.026 34 H HA 0.491 5.047 4.556 -0.000 0.000 0.352 34 H C -1.643 173.512 175.328 -0.289 0.000 1.090 34 H CA -0.705 55.162 56.048 -0.303 0.000 1.268 34 H CB 2.081 31.683 29.762 -0.266 0.000 1.816 34 H HN 0.185 nan 8.280 nan 0.000 0.518 35 S N 3.360 118.638 115.700 -0.703 0.000 2.456 35 S HA 0.282 4.752 4.470 -0.000 0.000 0.316 35 S C -0.867 173.360 174.600 -0.622 0.000 1.089 35 S CA -0.664 57.216 58.200 -0.532 0.000 1.101 35 S CB 0.731 63.711 63.200 -0.367 0.000 0.995 35 S HN 0.650 nan 8.310 nan 0.000 0.468 36 E N 3.749 123.775 120.200 -0.290 0.000 2.081 36 E HA 0.263 4.613 4.350 -0.000 0.000 0.276 36 E C -0.427 176.122 176.600 -0.086 0.000 0.950 36 E CA -0.482 55.863 56.400 -0.093 0.000 0.776 36 E CB 0.674 30.436 29.700 0.103 0.000 1.094 36 E HN 0.527 nan 8.360 nan 0.000 0.402 37 K N 4.941 125.293 120.400 -0.081 0.000 2.368 37 K HA 0.214 4.534 4.320 -0.000 0.000 0.282 37 K C -0.860 175.721 176.600 -0.032 0.000 1.035 37 K CA -0.225 56.026 56.287 -0.060 0.000 0.973 37 K CB 0.436 32.903 32.500 -0.054 0.000 0.957 37 K HN 0.592 nan 8.250 nan 0.000 0.474 38 L N 4.404 125.611 121.223 -0.028 0.000 2.376 38 L HA 0.282 4.621 4.340 -0.000 0.000 0.275 38 L C -0.541 176.321 176.870 -0.013 0.000 0.987 38 L CA -1.001 53.830 54.840 -0.015 0.000 0.828 38 L CB 1.812 43.864 42.059 -0.011 0.000 1.249 38 L HN 0.726 nan 8.230 nan 0.000 0.409 39 D N 2.338 122.732 120.400 -0.010 0.000 2.354 39 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 39 D C 0.057 176.354 176.300 -0.005 0.000 1.138 39 D CA -0.380 53.615 54.000 -0.008 0.000 0.958 39 D CB 1.276 42.071 40.800 -0.008 0.000 1.144 39 D HN 0.277 nan 8.370 nan 0.000 0.458 40 K N 0.071 120.468 120.400 -0.005 0.000 2.466 40 K HA 0.122 4.442 4.320 -0.000 0.000 0.278 40 K C 0.899 177.496 176.600 -0.005 0.000 1.048 40 K CA 0.923 57.208 56.287 -0.003 0.000 1.088 40 K CB -0.265 32.233 32.500 -0.004 0.000 0.884 40 K HN 0.592 nan 8.250 nan 0.000 0.478 41 G N 2.887 111.685 108.800 -0.004 0.000 2.232 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 41 G C -0.225 174.672 174.900 -0.005 0.000 0.996 41 G CA 0.073 45.168 45.100 -0.008 0.000 0.626 41 G HN 0.664 nan 8.290 nan 0.000 0.509 42 E N 0.095 120.294 120.200 -0.002 0.000 2.383 42 E HA 0.476 4.825 4.350 -0.000 0.000 0.264 42 E C -0.121 176.482 176.600 0.006 0.000 1.050 42 E CA -0.066 56.333 56.400 -0.001 0.000 0.896 42 E CB 1.712 31.410 29.700 -0.002 0.000 0.982 42 E HN 0.155 nan 8.360 nan 0.000 0.424 43 V N 4.043 123.961 119.914 0.006 0.000 2.495 43 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 43 V C -0.780 175.320 176.094 0.011 0.000 1.031 43 V CA -0.797 61.511 62.300 0.015 0.000 0.871 43 V CB 1.506 33.338 31.823 0.016 0.000 0.988 43 V HN 0.430 nan 8.190 nan 0.000 0.432 44 L N 6.435 127.668 121.223 0.017 0.000 2.341 44 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 44 L C -0.802 176.082 176.870 0.023 0.000 1.005 44 L CA 0.039 54.885 54.840 0.010 0.000 0.818 44 L CB 1.561 43.623 42.059 0.005 0.000 1.259 44 L HN 0.576 nan 8.230 nan 0.000 0.418 45 I N 5.396 125.973 120.570 0.012 0.000 2.354 45 I HA 0.709 4.879 4.170 -0.000 0.000 0.286 45 I C -0.211 175.912 176.117 0.010 0.000 1.007 45 I CA -0.231 61.091 61.300 0.036 0.000 1.167 45 I CB 1.547 39.528 38.000 -0.032 0.000 1.320 45 I HN 0.715 nan 8.210 nan 0.000 0.458 46 A N 6.057 128.900 122.820 0.039 0.000 2.356 46 A HA 0.677 4.996 4.320 -0.000 0.000 0.310 46 A C -0.631 176.928 177.584 -0.041 0.000 1.075 46 A CA -0.618 51.406 52.037 -0.021 0.000 0.746 46 A CB 1.207 20.173 19.000 -0.057 0.000 1.221 46 A HN 0.666 nan 8.150 nan 0.000 0.443 47 Q N 0.522 120.300 119.800 -0.036 0.000 2.260 47 Q HA 0.473 4.813 4.340 -0.000 0.000 0.238 47 Q C -1.200 174.707 176.000 -0.155 0.000 0.948 47 Q CA -0.303 55.484 55.803 -0.027 0.000 0.895 47 Q CB 1.098 29.871 28.738 0.058 0.000 1.218 47 Q HN 0.650 nan 8.270 nan 0.000 0.470 48 F N 0.848 120.855 119.950 0.096 0.000 2.399 48 F HA 0.254 4.781 4.527 -0.000 0.000 0.342 48 F C 0.917 176.761 175.800 0.073 0.000 1.106 48 F CA 0.075 58.121 58.000 0.077 0.000 1.196 48 F CB 1.077 40.109 39.000 0.054 0.000 1.163 48 F HN 0.476 nan 8.300 nan 0.000 0.547 49 T N -1.970 112.744 114.554 0.267 0.000 2.754 49 T HA 0.247 4.597 4.350 -0.000 0.000 0.296 49 T C 0.697 175.467 174.700 0.117 0.000 1.205 49 T CA -0.761 61.440 62.100 0.167 0.000 1.009 49 T CB 1.377 70.337 68.868 0.154 0.000 1.368 49 T HN 0.628 nan 8.240 nan 0.000 0.509 50 E N -0.178 120.062 120.200 0.068 0.000 2.130 50 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 50 E C 1.211 177.670 176.600 -0.236 0.000 0.998 50 E CA 1.940 58.293 56.400 -0.079 0.000 0.806 50 E CB -0.191 29.451 29.700 -0.098 0.000 0.738 50 E HN 0.756 nan 8.360 nan 0.000 0.459 51 H N -1.590 117.473 119.070 -0.012 0.000 2.639 51 H HA 0.225 4.781 4.556 -0.000 0.000 0.267 51 H C -0.270 175.032 175.328 -0.043 0.000 0.958 51 H CA 0.899 56.893 56.048 -0.089 0.000 1.221 51 H CB 1.010 30.647 29.762 -0.209 0.000 1.446 51 H HN -0.091 nan 8.280 nan 0.000 0.512 52 T N -0.068 114.600 114.554 0.190 0.000 2.791 52 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 52 T C 0.531 175.428 174.700 0.328 0.000 0.999 52 T CA -0.381 61.896 62.100 0.294 0.000 0.952 52 T CB 1.348 70.417 68.868 0.336 0.000 0.938 52 T HN 0.297 nan 8.240 nan 0.000 0.444 53 S N 1.033 116.902 115.700 0.283 0.000 2.603 53 S HA 0.651 5.121 4.470 -0.000 0.000 0.232 53 S C 0.417 175.140 174.600 0.206 0.000 1.016 53 S CA -0.293 58.030 58.200 0.205 0.000 0.976 53 S CB 0.482 63.719 63.200 0.062 0.000 0.921 53 S HN 0.860 nan 8.310 nan 0.000 0.516 54 A N 0.780 123.803 122.820 0.339 0.000 2.549 54 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 54 A C -1.438 176.346 177.584 0.334 0.000 1.061 54 A CA -0.750 51.503 52.037 0.360 0.000 0.690 54 A CB 1.104 20.226 19.000 0.204 0.000 1.287 54 A HN 0.385 nan 8.150 nan 0.000 0.402 55 I N 1.184 121.926 120.570 0.286 0.000 2.498 55 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 55 I C -0.158 176.003 176.117 0.073 0.000 1.032 55 I CA -0.448 60.921 61.300 0.114 0.000 1.073 55 I CB 2.248 40.243 38.000 -0.008 0.000 1.251 55 I HN 0.670 nan 8.210 nan 0.000 0.426 56 K N 5.575 125.978 120.400 0.006 0.000 2.221 56 K HA 0.736 5.055 4.320 -0.000 0.000 0.258 56 K C -1.591 174.970 176.600 -0.066 0.000 0.944 56 K CA -0.544 55.734 56.287 -0.014 0.000 0.823 56 K CB 2.003 34.494 32.500 -0.015 0.000 1.113 56 K HN 0.407 nan 8.250 nan 0.000 0.431 57 V N 4.400 124.291 119.914 -0.039 0.000 2.448 57 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 57 V C -0.455 175.615 176.094 -0.041 0.000 1.025 57 V CA -0.854 61.417 62.300 -0.048 0.000 0.859 57 V CB 1.413 33.218 31.823 -0.030 0.000 0.988 57 V HN 0.763 nan 8.190 nan 0.000 0.431 58 R N 3.150 123.617 120.500 -0.055 0.000 2.439 58 R HA 0.716 5.056 4.340 -0.000 0.000 0.310 58 R C -0.012 176.270 176.300 -0.030 0.000 0.955 58 R CA 0.556 56.632 56.100 -0.040 0.000 0.853 58 R CB 1.548 31.816 30.300 -0.055 0.000 1.171 58 R HN 1.199 nan 8.270 nan 0.000 0.449 59 G N 2.557 111.348 108.800 -0.015 0.000 2.497 59 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 59 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 59 G C -1.431 173.469 174.900 0.000 0.000 1.288 59 G CA -0.865 44.230 45.100 -0.009 0.000 0.899 59 G HN 0.610 nan 8.290 nan 0.000 0.608 60 K N 0.342 120.747 120.400 0.007 0.000 2.363 60 K HA 0.576 4.895 4.320 -0.000 0.000 0.289 60 K C 0.370 176.988 176.600 0.030 0.000 1.063 60 K CA 0.542 56.840 56.287 0.019 0.000 0.967 60 K CB -0.129 32.384 32.500 0.020 0.000 0.987 60 K HN 1.504 nan 8.250 nan 0.000 0.473 61 A N 4.346 127.189 122.820 0.039 0.000 2.556 61 A HA 0.344 4.664 4.320 -0.000 0.000 0.294 61 A C -2.117 175.526 177.584 0.098 0.000 1.091 61 A CA -0.743 51.333 52.037 0.065 0.000 0.704 61 A CB 0.808 19.831 19.000 0.038 0.000 1.300 61 A HN 0.711 nan 8.150 nan 0.000 0.406 62 Y N 1.196 121.495 120.300 -0.001 0.000 2.335 62 Y HA 0.670 5.219 4.550 -0.000 0.000 0.339 62 Y C -0.538 175.364 175.900 0.002 0.000 0.987 62 Y CA -0.285 57.816 58.100 0.002 0.000 1.140 62 Y CB 0.787 39.249 38.460 0.003 0.000 1.173 62 Y HN 0.498 nan 8.280 nan 0.000 0.486 63 I N 6.305 126.749 120.570 -0.211 0.000 2.406 63 I HA 0.327 4.496 4.170 -0.000 0.000 0.290 63 I C -1.004 175.015 176.117 -0.164 0.000 0.999 63 I CA -0.784 60.446 61.300 -0.117 0.000 1.124 63 I CB 1.843 39.789 38.000 -0.090 0.000 1.289 63 I HN 0.492 nan 8.210 nan 0.000 0.441 64 Q N 4.923 124.689 119.800 -0.056 0.000 2.322 64 Q HA 0.564 4.903 4.340 -0.000 0.000 0.265 64 Q C -0.324 175.613 176.000 -0.106 0.000 0.985 64 Q CA -0.737 55.031 55.803 -0.059 0.000 0.849 64 Q CB 2.561 31.313 28.738 0.025 0.000 1.274 64 Q HN 0.769 nan 8.270 nan 0.000 0.449 65 T N -2.088 112.382 114.554 -0.140 0.000 2.773 65 T HA 0.379 4.729 4.350 -0.000 0.000 0.278 65 T C 0.643 175.187 174.700 -0.259 0.000 1.011 65 T CA -0.901 61.058 62.100 -0.235 0.000 1.014 65 T CB 1.394 70.140 68.868 -0.202 0.000 1.293 65 T HN 0.631 nan 8.240 nan 0.000 0.554 66 R N -0.605 119.672 120.500 -0.372 0.000 2.193 66 R HA -0.091 4.248 4.340 -0.000 0.000 0.229 66 R C 1.492 177.657 176.300 -0.224 0.000 1.110 66 R CA 1.389 57.299 56.100 -0.317 0.000 0.988 66 R CB -0.385 29.691 30.300 -0.374 0.000 0.871 66 R HN 0.655 nan 8.270 nan 0.000 0.458 67 H N -1.456 117.582 119.070 -0.054 0.000 2.548 67 H HA 0.322 4.878 4.556 -0.000 0.000 0.265 67 H C 1.021 176.325 175.328 -0.040 0.000 0.969 67 H CA 0.839 56.863 56.048 -0.038 0.000 1.155 67 H CB 0.683 30.426 29.762 -0.031 0.000 1.394 67 H HN 0.429 nan 8.280 nan 0.000 0.570 68 G N 0.115 108.924 108.800 0.015 0.000 2.316 68 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.349 68 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.349 68 G C -0.869 173.999 174.900 -0.053 0.000 1.274 68 G CA -0.433 44.663 45.100 -0.007 0.000 1.018 68 G HN 0.398 nan 8.290 nan 0.000 0.486 69 V N -1.215 118.651 119.914 -0.081 0.000 2.617 69 V HA 0.923 5.043 4.120 -0.000 0.000 0.298 69 V C 0.023 176.005 176.094 -0.187 0.000 1.048 69 V CA -0.386 61.799 62.300 -0.192 0.000 0.964 69 V CB 1.397 33.050 31.823 -0.283 0.000 1.004 69 V HN 1.763 nan 8.190 nan 0.000 0.466 70 I N 2.334 122.757 120.570 -0.245 0.000 2.752 70 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 70 I C -0.808 175.181 176.117 -0.214 0.000 1.219 70 I CA -0.238 60.961 61.300 -0.168 0.000 1.030 70 I CB 2.156 40.105 38.000 -0.086 0.000 1.259 70 I HN 0.993 nan 8.210 nan 0.000 0.423 71 E N 4.528 124.643 120.200 -0.142 0.000 2.158 71 E HA 0.550 4.900 4.350 -0.000 0.000 0.271 71 E C -1.098 175.479 176.600 -0.039 0.000 0.911 71 E CA -0.632 55.710 56.400 -0.097 0.000 0.767 71 E CB 1.219 30.885 29.700 -0.056 0.000 1.120 71 E HN 0.649 nan 8.360 nan 0.000 0.405 72 S N 3.402 119.089 115.700 -0.023 0.000 2.584 72 S HA 0.372 4.842 4.470 -0.000 0.000 0.273 72 S C -0.162 174.440 174.600 0.004 0.000 1.311 72 S CA -0.794 57.402 58.200 -0.007 0.000 1.034 72 S CB 1.482 64.678 63.200 -0.007 0.000 0.939 72 S HN 0.519 nan 8.310 nan 0.000 0.513 73 E N -0.004 120.199 120.200 0.005 0.000 2.266 73 E HA 0.579 4.928 4.350 -0.000 0.000 0.268 73 E C 0.302 176.906 176.600 0.006 0.000 0.879 73 E CA -0.939 55.466 56.400 0.009 0.000 0.762 73 E CB 1.869 31.574 29.700 0.009 0.000 1.199 73 E HN 0.760 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.804 108.800 0.007 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 74 G CA 0.000 45.102 45.100 0.004 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000