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 2gbo_1_A DATA FIRST_RESID 2 DATA SEQUENCE DEGISKKFAI QLLEDDAERI KXLIRNQKNS LCISQCKAFE EVVDTQXYGF DATA SEQUENCE SRQVTYATRL GILTNDEGHR LLSDLERELN Q 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.304 176.300 0.006 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.803 40.800 0.005 0.000 0.688 3 E N 0.593 120.800 120.200 0.012 0.000 1.143 3 E HA -0.012 4.338 4.350 0.001 0.000 0.201 3 E C 1.738 178.353 176.600 0.025 0.000 0.851 3 E CA 0.641 57.050 56.400 0.015 0.000 0.858 3 E CB -0.639 29.067 29.700 0.010 0.000 4.764 3 E HN 0.482 nan 8.360 nan 0.000 0.578 4 G N 1.767 110.581 108.800 0.022 0.000 2.485 4 G HA2 -0.223 3.738 3.960 0.001 0.000 0.221 4 G HA3 -0.223 3.738 3.960 0.001 0.000 0.221 4 G C 1.629 176.552 174.900 0.039 0.000 1.115 4 G CA 1.178 46.295 45.100 0.027 0.000 0.751 4 G HN 0.250 nan 8.290 nan 0.000 0.567 5 I N 0.626 121.219 120.570 0.038 0.000 2.163 5 I HA -0.158 4.012 4.170 0.001 0.000 0.240 5 I C 2.994 179.164 176.117 0.089 0.000 1.081 5 I CA 1.193 62.525 61.300 0.052 0.000 1.353 5 I CB -0.293 37.723 38.000 0.026 0.000 1.054 5 I HN 0.091 nan 8.210 nan 0.000 0.407 6 S N 0.350 116.090 115.700 0.067 0.000 2.368 6 S HA -0.231 4.240 4.470 0.001 0.000 0.225 6 S C 1.989 176.673 174.600 0.140 0.000 1.030 6 S CA 1.489 59.749 58.200 0.100 0.000 0.999 6 S CB -0.222 63.008 63.200 0.050 0.000 0.844 6 S HN 0.326 nan 8.310 nan 0.000 0.459 7 K N 1.351 121.803 120.400 0.086 0.000 2.026 7 K HA -0.086 4.234 4.320 0.001 0.000 0.208 7 K C 2.035 178.675 176.600 0.067 0.000 1.048 7 K CA 1.276 57.603 56.287 0.067 0.000 0.929 7 K CB -0.095 32.429 32.500 0.040 0.000 0.713 7 K HN 0.145 nan 8.250 nan 0.000 0.439 8 K N -0.242 120.200 120.400 0.070 0.000 2.063 8 K HA -0.195 4.125 4.320 0.001 0.000 0.208 8 K C 2.067 178.708 176.600 0.068 0.000 1.048 8 K CA 1.800 58.121 56.287 0.057 0.000 0.928 8 K CB -0.313 32.222 32.500 0.060 0.000 0.713 8 K HN 0.190 nan 8.250 nan 0.000 0.442 9 F N 1.508 121.458 119.950 -0.000 0.000 2.102 9 F HA -0.195 4.332 4.527 0.000 0.000 0.298 9 F C 2.218 178.018 175.800 -0.000 0.000 1.105 9 F CA 1.467 59.467 58.000 -0.000 0.000 1.239 9 F CB -0.309 38.691 39.000 -0.000 0.000 0.991 9 F HN -0.028 nan 8.300 nan 0.000 0.474 10 A N 0.770 123.638 122.820 0.080 0.000 1.902 10 A HA -0.152 4.168 4.320 0.001 0.000 0.217 10 A C 2.286 179.798 177.584 -0.120 0.000 1.181 10 A CA 1.994 54.028 52.037 -0.006 0.000 0.623 10 A CB -1.219 17.833 19.000 0.087 0.000 0.818 10 A HN 0.536 nan 8.150 nan 0.000 0.443 11 I N 0.014 120.534 120.570 -0.083 0.000 2.202 11 I HA -0.304 3.867 4.170 0.001 0.000 0.242 11 I C 2.811 178.854 176.117 -0.124 0.000 1.091 11 I CA 1.772 63.026 61.300 -0.077 0.000 1.368 11 I CB -0.421 37.556 38.000 -0.039 0.000 1.058 11 I HN 0.579 nan 8.210 nan 0.000 0.410 12 Q N 0.954 120.650 119.800 -0.173 0.000 2.167 12 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 12 Q C 2.020 177.865 176.000 -0.258 0.000 0.970 12 Q CA 1.451 57.142 55.803 -0.187 0.000 0.855 12 Q CB -0.938 27.705 28.738 -0.159 0.000 0.911 12 Q HN 0.379 nan 8.270 nan 0.000 0.438 13 L N 0.146 121.110 121.223 -0.432 0.000 2.042 13 L HA -0.053 4.288 4.340 0.001 0.000 0.210 13 L C 2.049 178.801 176.870 -0.196 0.000 1.076 13 L CA 1.714 56.316 54.840 -0.396 0.000 0.749 13 L CB -0.697 41.030 42.059 -0.553 0.000 0.893 13 L HN 0.406 nan 8.230 nan 0.000 0.432 14 L N -0.839 120.292 121.223 -0.154 0.000 2.093 14 L HA -0.201 4.139 4.340 0.001 0.000 0.208 14 L C 2.523 179.349 176.870 -0.073 0.000 1.085 14 L CA 1.380 56.168 54.840 -0.086 0.000 0.755 14 L CB -0.408 41.612 42.059 -0.064 0.000 0.904 14 L HN 0.374 nan 8.230 nan 0.000 0.435 15 E N -0.354 119.796 120.200 -0.083 0.000 2.047 15 E HA -0.258 4.093 4.350 0.001 0.000 0.191 15 E C 1.669 178.233 176.600 -0.059 0.000 0.987 15 E CA 1.377 57.739 56.400 -0.063 0.000 0.799 15 E CB -0.095 29.567 29.700 -0.062 0.000 0.752 15 E HN 0.389 nan 8.360 nan 0.000 0.449 16 D N 0.929 121.283 120.400 -0.077 0.000 2.117 16 D HA -0.165 4.475 4.640 0.001 0.000 0.197 16 D C 1.496 177.766 176.300 -0.049 0.000 0.987 16 D CA 1.087 55.048 54.000 -0.064 0.000 0.829 16 D CB -0.052 40.699 40.800 -0.081 0.000 0.961 16 D HN -0.010 nan 8.370 nan 0.000 0.460 17 D N -0.214 120.153 120.400 -0.054 0.000 2.117 17 D HA -0.109 4.531 4.640 0.001 0.000 0.197 17 D C 1.999 178.282 176.300 -0.028 0.000 0.987 17 D CA 1.377 55.355 54.000 -0.037 0.000 0.829 17 D CB -0.535 40.243 40.800 -0.036 0.000 0.961 17 D HN 0.291 nan 8.370 nan 0.000 0.460 18 A N 1.542 124.343 122.820 -0.031 0.000 1.892 18 A HA -0.230 4.091 4.320 0.001 0.000 0.218 18 A C 2.041 179.613 177.584 -0.020 0.000 1.188 18 A CA 1.579 53.602 52.037 -0.024 0.000 0.631 18 A CB -0.435 18.550 19.000 -0.025 0.000 0.822 18 A HN 0.066 nan 8.150 nan 0.000 0.447 19 E N -0.129 120.057 120.200 -0.023 0.000 2.097 19 E HA -0.217 4.134 4.350 0.001 0.000 0.196 19 E C 2.160 178.752 176.600 -0.015 0.000 1.000 19 E CA 1.294 57.683 56.400 -0.018 0.000 0.804 19 E CB -0.441 29.246 29.700 -0.021 0.000 0.740 19 E HN 0.632 nan 8.360 nan 0.000 0.454 20 R N 0.057 120.548 120.500 -0.016 0.000 2.081 20 R HA -0.088 4.252 4.340 0.001 0.000 0.235 20 R C 2.407 178.701 176.300 -0.009 0.000 1.131 20 R CA 1.026 57.119 56.100 -0.011 0.000 0.960 20 R CB -0.193 30.100 30.300 -0.011 0.000 0.856 20 R HN 0.169 nan 8.270 nan 0.000 0.436 21 I N 1.128 121.692 120.570 -0.010 0.000 2.315 21 I HA -0.150 4.020 4.170 0.001 0.000 0.248 21 I C 1.085 177.197 176.117 -0.007 0.000 1.117 21 I CA 1.118 62.413 61.300 -0.008 0.000 1.404 21 I CB -0.728 37.267 38.000 -0.009 0.000 1.071 21 I HN 0.078 nan 8.210 nan 0.000 0.419 25 I N 0.961 121.529 120.570 -0.003 0.000 2.226 25 I HA -0.244 3.926 4.170 0.001 0.000 0.245 25 I C 2.579 178.694 176.117 -0.002 0.000 1.100 25 I CA 1.609 62.907 61.300 -0.003 0.000 1.374 25 I CB -0.244 37.754 38.000 -0.003 0.000 1.057 25 I HN 0.266 nan 8.210 nan 0.000 0.413 26 R N 0.568 121.066 120.500 -0.003 0.000 2.073 26 R HA -0.173 4.168 4.340 0.001 0.000 0.234 26 R C 2.255 178.554 176.300 -0.002 0.000 1.134 26 R CA 1.566 57.664 56.100 -0.002 0.000 0.952 26 R CB -0.583 29.715 30.300 -0.003 0.000 0.850 26 R HN 0.416 nan 8.270 nan 0.000 0.433 27 N N 0.539 119.237 118.700 -0.002 0.000 2.205 27 N HA -0.199 4.542 4.740 0.001 0.000 0.186 27 N C 1.641 177.151 175.510 -0.000 0.000 1.015 27 N CA 1.232 54.281 53.050 -0.001 0.000 0.862 27 N CB 0.189 38.675 38.487 -0.002 0.000 0.986 27 N HN 0.262 nan 8.380 nan 0.000 0.429 28 Q N 1.048 120.848 119.800 -0.000 0.000 1.965 28 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 28 Q C 1.863 177.864 176.000 0.001 0.000 0.981 28 Q CA 1.140 56.943 55.803 0.001 0.000 0.834 28 Q CB -0.257 28.481 28.738 0.000 0.000 0.900 28 Q HN 0.310 nan 8.270 nan 0.000 0.426 29 K N 0.864 121.264 120.400 0.001 0.000 2.152 29 K HA -0.085 4.236 4.320 0.001 0.000 0.206 29 K C 1.343 177.944 176.600 0.001 0.000 1.048 29 K CA 0.735 57.023 56.287 0.001 0.000 0.933 29 K CB -0.197 32.303 32.500 -0.000 0.000 0.721 29 K HN 0.193 nan 8.250 nan 0.000 0.447 30 N N 0.724 119.425 118.700 0.001 0.000 2.314 30 N HA -0.025 4.716 4.740 0.001 0.000 0.200 30 N C 0.058 175.569 175.510 0.001 0.000 1.135 30 N CA 0.101 53.152 53.050 0.001 0.000 0.835 30 N CB 0.413 38.900 38.487 0.000 0.000 0.989 30 N HN -0.040 nan 8.380 nan 0.000 0.478 31 S N 0.339 116.040 115.700 0.002 0.000 2.564 31 S HA 0.197 4.668 4.470 0.001 0.000 0.278 31 S C 0.960 175.562 174.600 0.005 0.000 1.333 31 S CA -0.367 57.835 58.200 0.003 0.000 1.048 31 S CB 0.566 63.768 63.200 0.003 0.000 0.900 31 S HN 0.041 nan 8.310 nan 0.000 0.505 32 L N 4.403 125.629 121.223 0.005 0.000 2.667 32 L HA 0.262 4.603 4.340 0.001 0.000 0.232 32 L C 1.949 178.825 176.870 0.011 0.000 1.138 32 L CA 0.339 55.183 54.840 0.008 0.000 0.921 32 L CB -0.844 41.219 42.059 0.007 0.000 1.180 32 L HN 0.863 nan 8.230 nan 0.000 0.487 33 C N 0.045 119.350 119.300 0.009 0.000 2.386 33 C HA -0.240 4.221 4.460 0.001 0.000 0.279 33 C C 2.687 177.688 174.990 0.018 0.000 1.208 33 C CA 1.024 60.048 59.018 0.011 0.000 1.747 33 C CB -0.391 27.354 27.740 0.008 0.000 2.046 33 C HN 0.492 nan 8.230 nan 0.000 0.453 34 I N 1.050 121.630 120.570 0.017 0.000 2.179 34 I HA -0.149 4.022 4.170 0.001 0.000 0.242 34 I C 2.774 178.907 176.117 0.027 0.000 1.088 34 I CA 2.223 63.536 61.300 0.022 0.000 1.357 34 I CB -1.793 36.217 38.000 0.016 0.000 1.051 34 I HN 0.560 nan 8.210 nan 0.000 0.409 35 S N 0.615 116.328 115.700 0.022 0.000 2.374 35 S HA -0.265 4.205 4.470 0.001 0.000 0.227 35 S C 1.967 176.588 174.600 0.035 0.000 1.037 35 S CA 1.536 59.750 58.200 0.024 0.000 1.024 35 S CB -0.202 63.008 63.200 0.017 0.000 0.861 35 S HN 0.453 nan 8.310 nan 0.000 0.456 36 Q N -0.103 119.719 119.800 0.036 0.000 2.079 36 Q HA -0.084 4.257 4.340 0.001 0.000 0.200 36 Q C 2.672 178.721 176.000 0.081 0.000 0.974 36 Q CA 1.628 57.459 55.803 0.048 0.000 0.840 36 Q CB -0.775 27.980 28.738 0.027 0.000 0.898 36 Q HN 0.720 nan 8.270 nan 0.000 0.430 37 C N 1.163 120.508 119.300 0.074 0.000 2.413 37 C HA -0.096 4.364 4.460 0.001 0.000 0.277 37 C C 2.521 177.581 174.990 0.115 0.000 1.265 37 C CA 0.471 59.553 59.018 0.107 0.000 1.752 37 C CB -0.607 27.177 27.740 0.074 0.000 1.998 37 C HN 0.404 nan 8.230 nan 0.000 0.489 38 K N 1.421 121.864 120.400 0.071 0.000 2.062 38 K HA 0.022 4.342 4.320 0.001 0.000 0.205 38 K C 2.306 178.935 176.600 0.047 0.000 1.051 38 K CA 1.518 57.832 56.287 0.045 0.000 0.941 38 K CB -0.917 31.599 32.500 0.027 0.000 0.719 38 K HN 0.478 nan 8.250 nan 0.000 0.440 39 A N 1.295 124.155 122.820 0.067 0.000 1.883 39 A HA -0.200 4.121 4.320 0.001 0.000 0.217 39 A C 2.108 179.765 177.584 0.121 0.000 1.186 39 A CA 1.455 53.537 52.037 0.075 0.000 0.624 39 A CB -0.768 18.278 19.000 0.076 0.000 0.822 39 A HN 0.275 nan 8.150 nan 0.000 0.444 40 F N 0.805 120.758 119.950 0.005 0.000 2.102 40 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 40 F C 2.175 177.982 175.800 0.012 0.000 1.105 40 F CA 1.955 59.959 58.000 0.008 0.000 1.239 40 F CB -0.581 38.423 39.000 0.006 0.000 0.991 40 F HN 0.487 nan 8.300 nan 0.000 0.474 41 E N 0.014 120.128 120.200 -0.142 0.000 2.097 41 E HA -0.336 4.015 4.350 0.001 0.000 0.196 41 E C 2.243 178.734 176.600 -0.181 0.000 1.000 41 E CA 1.801 58.079 56.400 -0.204 0.000 0.804 41 E CB -0.371 29.291 29.700 -0.063 0.000 0.740 41 E HN 0.657 nan 8.360 nan 0.000 0.454 42 E N -0.417 119.724 120.200 -0.099 0.000 2.077 42 E HA -0.161 4.189 4.350 0.001 0.000 0.193 42 E C 2.106 178.657 176.600 -0.083 0.000 0.989 42 E CA 1.210 57.568 56.400 -0.071 0.000 0.800 42 E CB 0.154 29.835 29.700 -0.033 0.000 0.746 42 E HN 0.164 nan 8.360 nan 0.000 0.452 43 V N 0.389 120.246 119.914 -0.095 0.000 2.332 43 V HA -0.270 3.851 4.120 0.001 0.000 0.248 43 V C 2.339 178.352 176.094 -0.134 0.000 1.055 43 V CA 1.534 63.789 62.300 -0.075 0.000 1.038 43 V CB -0.335 31.494 31.823 0.010 0.000 0.651 43 V HN 0.219 nan 8.190 nan 0.000 0.450 44 V N -0.018 119.714 119.914 -0.303 0.000 2.307 44 V HA -0.231 3.889 4.120 0.001 0.000 0.245 44 V C 2.303 178.347 176.094 -0.084 0.000 1.045 44 V CA 2.086 64.233 62.300 -0.255 0.000 1.024 44 V CB -0.734 30.844 31.823 -0.409 0.000 0.651 44 V HN 0.540 nan 8.190 nan 0.000 0.449 45 D N 0.163 120.530 120.400 -0.054 0.000 2.116 45 D HA -0.170 4.471 4.640 0.001 0.000 0.193 45 D C 2.270 178.666 176.300 0.159 0.000 0.998 45 D CA 2.111 56.157 54.000 0.078 0.000 0.836 45 D CB -0.452 40.367 40.800 0.033 0.000 0.951 45 D HN 0.396 nan 8.370 nan 0.000 0.449 46 T N 1.640 116.228 114.554 0.057 0.000 2.777 46 T HA -0.083 4.268 4.350 0.001 0.000 0.266 46 T C 1.201 175.968 174.700 0.112 0.000 1.040 46 T CA 0.573 62.716 62.100 0.072 0.000 1.141 46 T CB 0.046 68.924 68.868 0.015 0.000 0.868 46 T HN 0.141 nan 8.240 nan 0.000 0.444 50 G N 0.079 109.001 108.800 0.203 0.000 2.421 50 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 50 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 50 G C 1.409 176.388 174.900 0.132 0.000 1.143 50 G CA 1.174 46.359 45.100 0.141 0.000 0.784 50 G HN 0.334 nan 8.290 nan 0.000 0.541 51 F N 1.774 121.739 119.950 0.025 0.000 2.163 51 F HA 0.058 4.586 4.527 0.002 0.000 0.297 51 F C 2.732 178.529 175.800 -0.005 0.000 1.094 51 F CA 1.517 59.523 58.000 0.010 0.000 1.290 51 F CB -0.482 38.516 39.000 -0.004 0.000 1.017 51 F HN 0.166 nan 8.300 nan 0.000 0.483 52 S N 0.238 115.782 115.700 -0.259 0.000 2.368 52 S HA -0.239 4.231 4.470 0.001 0.000 0.225 52 S C 2.313 176.755 174.600 -0.263 0.000 1.030 52 S CA 1.393 59.371 58.200 -0.370 0.000 0.999 52 S CB -0.520 62.523 63.200 -0.262 0.000 0.844 52 S HN 0.430 nan 8.310 nan 0.000 0.459 53 R N 1.209 121.633 120.500 -0.127 0.000 2.103 53 R HA -0.060 4.280 4.340 0.001 0.000 0.242 53 R C 2.467 178.738 176.300 -0.048 0.000 1.142 53 R CA 2.010 58.077 56.100 -0.056 0.000 0.960 53 R CB -0.750 29.551 30.300 0.001 0.000 0.858 53 R HN 0.451 nan 8.270 nan 0.000 0.439 54 Q N -0.390 119.360 119.800 -0.084 0.000 2.079 54 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 54 Q C 2.201 178.128 176.000 -0.121 0.000 0.974 54 Q CA 1.655 57.440 55.803 -0.030 0.000 0.840 54 Q CB -0.299 28.427 28.738 -0.021 0.000 0.898 54 Q HN 0.281 nan 8.270 nan 0.000 0.430 55 V N 0.970 120.671 119.914 -0.355 0.000 2.287 55 V HA -0.274 3.847 4.120 0.001 0.000 0.248 55 V C 2.343 178.359 176.094 -0.131 0.000 1.053 55 V CA 2.253 64.372 62.300 -0.301 0.000 1.027 55 V CB -1.026 30.534 31.823 -0.439 0.000 0.646 55 V HN 0.387 nan 8.190 nan 0.000 0.447 56 T N -0.961 113.534 114.554 -0.098 0.000 2.684 56 T HA -0.241 4.109 4.350 0.001 0.000 0.267 56 T C 1.804 176.541 174.700 0.063 0.000 1.036 56 T CA 2.097 64.186 62.100 -0.019 0.000 1.148 56 T CB -0.415 68.443 68.868 -0.017 0.000 0.863 56 T HN 0.512 nan 8.240 nan 0.000 0.436 57 Y N 2.326 122.584 120.300 -0.071 0.000 2.114 57 Y HA -0.135 4.415 4.550 0.001 0.000 0.282 57 Y C 2.550 178.425 175.900 -0.043 0.000 1.165 57 Y CA 0.775 58.847 58.100 -0.048 0.000 1.148 57 Y CB -1.124 37.310 38.460 -0.042 0.000 0.972 57 Y HN 0.194 nan 8.280 nan 0.000 0.504 58 A N -1.018 121.738 122.820 -0.107 0.000 1.933 58 A HA -0.184 4.136 4.320 0.001 0.000 0.218 58 A C 2.281 179.790 177.584 -0.124 0.000 1.175 58 A CA 2.270 54.192 52.037 -0.191 0.000 0.628 58 A CB -1.251 17.676 19.000 -0.121 0.000 0.814 58 A HN 0.507 nan 8.150 nan 0.000 0.444 59 T N -0.142 114.372 114.554 -0.067 0.000 2.708 59 T HA -0.121 4.229 4.350 0.001 0.000 0.266 59 T C 2.061 176.742 174.700 -0.032 0.000 1.037 59 T CA 1.363 63.439 62.100 -0.040 0.000 1.146 59 T CB -0.234 68.622 68.868 -0.020 0.000 0.865 59 T HN 0.352 nan 8.240 nan 0.000 0.435 60 R N 1.225 121.720 120.500 -0.008 0.000 2.105 60 R HA 0.086 4.426 4.340 0.001 0.000 0.239 60 R C 2.255 178.540 176.300 -0.025 0.000 1.135 60 R CA 0.887 56.995 56.100 0.015 0.000 0.967 60 R CB -1.189 29.166 30.300 0.092 0.000 0.861 60 R HN 0.420 nan 8.270 nan 0.000 0.442 61 L N -0.816 120.349 121.223 -0.097 0.000 2.492 61 L HA 0.118 4.458 4.340 0.001 0.000 0.223 61 L C 1.192 178.009 176.870 -0.088 0.000 1.132 61 L CA 0.728 55.491 54.840 -0.127 0.000 0.850 61 L CB -0.154 41.740 42.059 -0.275 0.000 0.966 61 L HN 0.437 nan 8.230 nan 0.000 0.454 62 G N -0.054 108.703 108.800 -0.071 0.000 2.157 62 G HA2 -0.285 3.675 3.960 0.001 0.000 0.239 62 G HA3 -0.285 3.675 3.960 0.001 0.000 0.239 62 G C 0.816 175.683 174.900 -0.054 0.000 0.982 62 G CA 0.333 45.403 45.100 -0.050 0.000 0.650 62 G HN 0.318 nan 8.290 nan 0.000 0.527 63 I N -0.059 120.465 120.570 -0.077 0.000 2.353 63 I HA 0.124 4.294 4.170 0.001 0.000 0.248 63 I C 1.351 177.440 176.117 -0.047 0.000 1.119 63 I CA 1.070 62.329 61.300 -0.069 0.000 1.417 63 I CB -0.087 37.853 38.000 -0.099 0.000 1.078 63 I HN 0.145 nan 8.210 nan 0.000 0.421 64 L N -0.089 121.106 121.223 -0.047 0.000 2.334 64 L HA 0.329 4.669 4.340 0.001 0.000 0.273 64 L C 0.453 177.310 176.870 -0.022 0.000 1.013 64 L CA -0.785 54.039 54.840 -0.027 0.000 0.816 64 L CB 1.772 43.816 42.059 -0.026 0.000 1.278 64 L HN 0.080 nan 8.230 nan 0.000 0.431 65 T N -2.901 111.646 114.554 -0.011 0.000 2.788 65 T HA 0.105 4.455 4.350 0.001 0.000 0.287 65 T C 0.972 175.671 174.700 -0.001 0.000 1.007 65 T CA -0.596 61.499 62.100 -0.007 0.000 1.005 65 T CB 0.796 69.662 68.868 -0.003 0.000 1.012 65 T HN 0.504 nan 8.240 nan 0.000 0.530 66 N N 1.008 119.707 118.700 -0.003 0.000 2.104 66 N HA -0.141 4.600 4.740 0.001 0.000 0.190 66 N C 1.310 176.837 175.510 0.028 0.000 1.024 66 N CA 1.592 54.643 53.050 0.003 0.000 0.853 66 N CB -0.370 38.107 38.487 -0.017 0.000 1.008 66 N HN 0.635 nan 8.380 nan 0.000 0.424 67 D N 0.959 121.373 120.400 0.022 0.000 2.117 67 D HA -0.116 4.525 4.640 0.001 0.000 0.197 67 D C 1.741 178.097 176.300 0.092 0.000 0.987 67 D CA 0.849 54.885 54.000 0.060 0.000 0.829 67 D CB -0.368 40.452 40.800 0.033 0.000 0.961 67 D HN 0.419 nan 8.370 nan 0.000 0.460 68 E N 0.468 120.697 120.200 0.049 0.000 2.038 68 E HA -0.140 4.211 4.350 0.001 0.000 0.195 68 E C 2.233 178.855 176.600 0.036 0.000 1.000 68 E CA 1.238 57.660 56.400 0.037 0.000 0.803 68 E CB -0.327 29.384 29.700 0.018 0.000 0.750 68 E HN 0.303 nan 8.360 nan 0.000 0.448 69 G N 0.544 109.363 108.800 0.031 0.000 2.446 69 G HA2 -0.331 3.629 3.960 0.001 0.000 0.217 69 G HA3 -0.331 3.629 3.960 0.001 0.000 0.217 69 G C 1.429 176.351 174.900 0.037 0.000 1.168 69 G CA 1.223 46.331 45.100 0.013 0.000 0.771 69 G HN 0.351 nan 8.290 nan 0.000 0.551 70 H N 0.949 120.004 119.070 -0.024 0.000 2.389 70 H HA 0.016 4.573 4.556 0.001 0.000 0.299 70 H C 2.559 177.881 175.328 -0.010 0.000 1.081 70 H CA 1.462 57.498 56.048 -0.020 0.000 1.345 70 H CB -0.057 29.695 29.762 -0.016 0.000 1.393 70 H HN 0.394 nan 8.280 nan 0.000 0.520 71 R N 0.500 120.987 120.500 -0.022 0.000 2.081 71 R HA -0.085 4.255 4.340 0.001 0.000 0.235 71 R C 2.681 178.939 176.300 -0.071 0.000 1.131 71 R CA 1.311 57.370 56.100 -0.070 0.000 0.960 71 R CB -0.222 30.087 30.300 0.015 0.000 0.856 71 R HN 0.312 nan 8.270 nan 0.000 0.436 72 L N 0.678 121.888 121.223 -0.022 0.000 2.012 72 L HA -0.215 4.125 4.340 0.001 0.000 0.210 72 L C 2.487 179.355 176.870 -0.003 0.000 1.073 72 L CA 1.319 56.172 54.840 0.022 0.000 0.748 72 L CB -0.416 41.685 42.059 0.070 0.000 0.891 72 L HN 0.306 nan 8.230 nan 0.000 0.431 73 L N -1.181 120.002 121.223 -0.067 0.000 2.093 73 L HA -0.203 4.137 4.340 0.001 0.000 0.208 73 L C 2.836 179.633 176.870 -0.120 0.000 1.085 73 L CA 1.350 56.138 54.840 -0.088 0.000 0.755 73 L CB -0.674 41.321 42.059 -0.106 0.000 0.904 73 L HN 0.298 nan 8.230 nan 0.000 0.435 74 S N -0.059 115.512 115.700 -0.214 0.000 2.383 74 S HA -0.208 4.262 4.470 0.001 0.000 0.229 74 S C 1.589 176.124 174.600 -0.107 0.000 1.030 74 S CA 1.702 59.772 58.200 -0.216 0.000 1.002 74 S CB -0.206 62.774 63.200 -0.367 0.000 0.829 74 S HN 0.403 nan 8.310 nan 0.000 0.467 75 D N 1.446 121.803 120.400 -0.072 0.000 2.097 75 D HA -0.046 4.594 4.640 0.001 0.000 0.195 75 D C 2.065 178.353 176.300 -0.021 0.000 0.989 75 D CA 1.043 55.023 54.000 -0.033 0.000 0.827 75 D CB -0.537 40.256 40.800 -0.012 0.000 0.966 75 D HN 0.397 nan 8.370 nan 0.000 0.456 76 L N 0.963 122.181 121.223 -0.007 0.000 1.989 76 L HA -0.181 4.159 4.340 0.001 0.000 0.211 76 L C 2.562 179.417 176.870 -0.024 0.000 1.071 76 L CA 1.355 56.193 54.840 -0.002 0.000 0.749 76 L CB -0.591 41.483 42.059 0.026 0.000 0.890 76 L HN 0.088 nan 8.230 nan 0.000 0.431 77 E N 0.625 120.800 120.200 -0.041 0.000 2.130 77 E HA -0.288 4.063 4.350 0.001 0.000 0.196 77 E C 2.316 178.899 176.600 -0.029 0.000 0.998 77 E CA 1.509 57.885 56.400 -0.040 0.000 0.806 77 E CB 0.053 29.720 29.700 -0.054 0.000 0.738 77 E HN 0.343 nan 8.360 nan 0.000 0.459 78 R N 0.064 120.545 120.500 -0.031 0.000 2.090 78 R HA -0.123 4.217 4.340 0.001 0.000 0.228 78 R C 2.279 178.570 176.300 -0.015 0.000 1.110 78 R CA 1.358 57.445 56.100 -0.022 0.000 0.973 78 R CB -0.029 30.256 30.300 -0.024 0.000 0.869 78 R HN 0.010 nan 8.270 nan 0.000 0.440 79 E N 0.778 120.969 120.200 -0.016 0.000 2.038 79 E HA -0.188 4.162 4.350 0.001 0.000 0.195 79 E C 1.818 178.413 176.600 -0.009 0.000 1.000 79 E CA 1.337 57.730 56.400 -0.012 0.000 0.803 79 E CB -0.286 29.405 29.700 -0.015 0.000 0.750 79 E HN 0.280 nan 8.360 nan 0.000 0.448 80 L N 0.652 121.868 121.223 -0.011 0.000 2.042 80 L HA -0.189 4.152 4.340 0.001 0.000 0.210 80 L C 0.787 177.655 176.870 -0.003 0.000 1.076 80 L CA 1.258 56.093 54.840 -0.008 0.000 0.749 80 L CB -0.405 41.649 42.059 -0.008 0.000 0.893 80 L HN 0.194 nan 8.230 nan 0.000 0.432 81 N N 0.703 119.401 118.700 -0.004 0.000 2.597 81 N HA 0.117 4.858 4.740 0.001 0.000 0.269 81 N C -0.289 175.221 175.510 -0.001 0.000 1.204 81 N CA 0.002 53.051 53.050 -0.001 0.000 0.947 81 N CB 0.565 39.051 38.487 -0.001 0.000 1.258 81 N HN 0.200 nan 8.380 nan 0.000 0.508 82 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 82 Q HA 0.000 4.340 4.340 0.001 0.000 0.000 82 Q CA 0.000 55.803 55.803 0.001 0.000 0.000 82 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 82 Q HN 0.000 nan 8.270 nan 0.000 0.000