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_B 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 0.000 176.305 176.300 0.008 0.000 2.045 2 D CA 0.000 54.006 54.000 0.010 0.000 0.868 2 D CB 0.000 40.807 40.800 0.012 0.000 0.688 3 E N 0.012 120.221 120.200 0.014 0.000 3.556 3 E HA -0.061 4.289 4.350 -0.000 0.000 0.231 3 E C 1.636 178.251 176.600 0.026 0.000 0.555 3 E CA 1.658 58.068 56.400 0.016 0.000 2.567 3 E CB -1.587 28.119 29.700 0.010 0.000 1.578 3 E HN 0.623 nan 8.360 nan 0.000 0.705 4 G N 1.384 110.198 108.800 0.023 0.000 2.485 4 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.221 4 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.221 4 G C 1.664 176.588 174.900 0.039 0.000 1.115 4 G CA 1.259 46.375 45.100 0.027 0.000 0.751 4 G HN 0.364 nan 8.290 nan 0.000 0.567 5 I N 0.503 121.096 120.570 0.038 0.000 2.163 5 I HA -0.146 4.024 4.170 -0.000 0.000 0.240 5 I C 3.015 179.186 176.117 0.090 0.000 1.081 5 I CA 1.122 62.453 61.300 0.052 0.000 1.353 5 I CB -0.269 37.746 38.000 0.026 0.000 1.054 5 I HN 0.096 nan 8.210 nan 0.000 0.407 6 S N 0.396 116.137 115.700 0.068 0.000 2.359 6 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 6 S C 2.001 176.687 174.600 0.143 0.000 1.035 6 S CA 1.632 59.893 58.200 0.102 0.000 1.018 6 S CB -0.284 62.946 63.200 0.050 0.000 0.876 6 S HN 0.304 nan 8.310 nan 0.000 0.448 7 K N 1.108 121.561 120.400 0.087 0.000 2.032 7 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 7 K C 2.083 178.723 176.600 0.067 0.000 1.048 7 K CA 1.371 57.699 56.287 0.068 0.000 0.927 7 K CB -0.096 32.428 32.500 0.040 0.000 0.712 7 K HN 0.177 nan 8.250 nan 0.000 0.441 8 K N -0.324 120.121 120.400 0.074 0.000 2.063 8 K HA -0.181 4.138 4.320 -0.000 0.000 0.208 8 K C 2.011 178.655 176.600 0.074 0.000 1.048 8 K CA 1.753 58.077 56.287 0.061 0.000 0.928 8 K CB -0.289 32.249 32.500 0.064 0.000 0.713 8 K HN 0.156 nan 8.250 nan 0.000 0.442 9 F N 1.458 121.408 119.950 -0.000 0.000 2.102 9 F HA -0.208 4.319 4.527 0.000 0.000 0.298 9 F C 2.150 177.950 175.800 -0.000 0.000 1.105 9 F CA 1.486 59.486 58.000 -0.000 0.000 1.239 9 F CB -0.372 38.628 39.000 -0.000 0.000 0.991 9 F HN -0.019 nan 8.300 nan 0.000 0.474 10 A N 0.790 123.646 122.820 0.061 0.000 1.902 10 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 10 A C 2.285 179.797 177.584 -0.121 0.000 1.181 10 A CA 2.037 54.057 52.037 -0.029 0.000 0.623 10 A CB -1.259 17.787 19.000 0.077 0.000 0.818 10 A HN 0.522 nan 8.150 nan 0.000 0.443 11 I N 0.130 120.653 120.570 -0.077 0.000 2.179 11 I HA -0.332 3.838 4.170 -0.000 0.000 0.242 11 I C 2.827 178.872 176.117 -0.120 0.000 1.088 11 I CA 1.859 63.114 61.300 -0.075 0.000 1.357 11 I CB -0.448 37.529 38.000 -0.038 0.000 1.051 11 I HN 0.597 nan 8.210 nan 0.000 0.409 12 Q N 1.081 120.783 119.800 -0.164 0.000 2.119 12 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 12 Q C 2.048 177.896 176.000 -0.253 0.000 0.972 12 Q CA 1.551 57.245 55.803 -0.181 0.000 0.847 12 Q CB -0.980 27.667 28.738 -0.151 0.000 0.903 12 Q HN 0.412 nan 8.270 nan 0.000 0.433 13 L N 0.129 121.092 121.223 -0.433 0.000 2.012 13 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 13 L C 2.100 178.851 176.870 -0.197 0.000 1.073 13 L CA 1.713 56.316 54.840 -0.394 0.000 0.748 13 L CB -0.682 41.027 42.059 -0.583 0.000 0.891 13 L HN 0.402 nan 8.230 nan 0.000 0.431 14 L N -0.714 120.414 121.223 -0.158 0.000 2.042 14 L HA -0.237 4.102 4.340 -0.000 0.000 0.210 14 L C 2.532 179.357 176.870 -0.075 0.000 1.076 14 L CA 1.599 56.385 54.840 -0.090 0.000 0.749 14 L CB -0.457 41.562 42.059 -0.067 0.000 0.893 14 L HN 0.373 nan 8.230 nan 0.000 0.432 15 E N -0.479 119.671 120.200 -0.084 0.000 2.072 15 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 15 E C 1.686 178.251 176.600 -0.059 0.000 0.985 15 E CA 1.358 57.720 56.400 -0.063 0.000 0.801 15 E CB -0.039 29.624 29.700 -0.061 0.000 0.750 15 E HN 0.400 nan 8.360 nan 0.000 0.452 16 D N 0.726 121.080 120.400 -0.077 0.000 2.123 16 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 16 D C 1.478 177.748 176.300 -0.049 0.000 0.976 16 D CA 0.999 54.961 54.000 -0.063 0.000 0.831 16 D CB -0.022 40.730 40.800 -0.079 0.000 0.974 16 D HN -0.032 nan 8.370 nan 0.000 0.469 17 D N -0.086 120.281 120.400 -0.055 0.000 2.123 17 D HA -0.127 4.512 4.640 -0.000 0.000 0.196 17 D C 1.990 178.273 176.300 -0.029 0.000 0.992 17 D CA 1.354 55.331 54.000 -0.038 0.000 0.833 17 D CB -0.490 40.287 40.800 -0.039 0.000 0.954 17 D HN 0.296 nan 8.370 nan 0.000 0.455 18 A N 1.531 124.332 122.820 -0.032 0.000 1.892 18 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 18 A C 2.041 179.613 177.584 -0.020 0.000 1.188 18 A CA 1.624 53.647 52.037 -0.024 0.000 0.631 18 A CB -0.433 18.552 19.000 -0.026 0.000 0.822 18 A HN 0.085 nan 8.150 nan 0.000 0.447 19 E N -0.184 120.002 120.200 -0.023 0.000 2.085 19 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 19 E C 2.158 178.749 176.600 -0.015 0.000 0.994 19 E CA 1.240 57.629 56.400 -0.018 0.000 0.801 19 E CB -0.433 29.255 29.700 -0.020 0.000 0.743 19 E HN 0.638 nan 8.360 nan 0.000 0.453 20 R N 0.052 120.543 120.500 -0.016 0.000 2.096 20 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 20 R C 2.374 178.668 176.300 -0.010 0.000 1.127 20 R CA 0.891 56.984 56.100 -0.012 0.000 0.968 20 R CB -0.131 30.162 30.300 -0.012 0.000 0.861 20 R HN 0.157 nan 8.270 nan 0.000 0.440 21 I N 1.203 121.766 120.570 -0.011 0.000 2.286 21 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 21 I C 1.051 177.164 176.117 -0.008 0.000 1.104 21 I CA 1.131 62.425 61.300 -0.009 0.000 1.397 21 I CB -0.721 37.274 38.000 -0.009 0.000 1.072 21 I HN 0.117 nan 8.210 nan 0.000 0.417 25 I N 0.890 121.458 120.570 -0.003 0.000 2.202 25 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 25 I C 2.575 178.691 176.117 -0.002 0.000 1.091 25 I CA 1.583 62.881 61.300 -0.003 0.000 1.368 25 I CB -0.241 37.757 38.000 -0.003 0.000 1.058 25 I HN 0.232 nan 8.210 nan 0.000 0.410 26 R N 0.678 121.176 120.500 -0.003 0.000 2.096 26 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 26 R C 2.206 178.504 176.300 -0.002 0.000 1.139 26 R CA 1.841 57.940 56.100 -0.003 0.000 0.952 26 R CB -0.654 29.644 30.300 -0.003 0.000 0.854 26 R HN 0.478 nan 8.270 nan 0.000 0.436 27 N N 0.316 119.015 118.700 -0.002 0.000 2.309 27 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 27 N C 1.599 177.108 175.510 -0.001 0.000 1.018 27 N CA 1.003 54.052 53.050 -0.002 0.000 0.876 27 N CB 0.215 38.700 38.487 -0.002 0.000 0.972 27 N HN 0.309 nan 8.380 nan 0.000 0.434 28 Q N 0.109 119.908 119.800 -0.001 0.000 2.339 28 Q HA 0.047 4.387 4.340 -0.000 0.000 0.205 28 Q C 1.111 177.112 176.000 0.001 0.000 0.925 28 Q CA 0.532 56.335 55.803 0.000 0.000 0.898 28 Q CB 0.348 29.086 28.738 0.000 0.000 1.013 28 Q HN 0.102 nan 8.270 nan 0.000 0.504 29 K N 0.550 120.950 120.400 0.000 0.000 2.305 29 K HA 0.055 4.375 4.320 -0.000 0.000 0.199 29 K C 1.067 177.668 176.600 0.001 0.000 1.047 29 K CA 0.541 56.828 56.287 0.000 0.000 0.976 29 K CB 0.229 32.729 32.500 -0.000 0.000 0.765 29 K HN 0.075 nan 8.250 nan 0.000 0.474 30 N N -0.081 118.619 118.700 0.000 0.000 2.314 30 N HA 0.008 4.748 4.740 -0.000 0.000 0.200 30 N C -0.443 175.067 175.510 0.001 0.000 1.135 30 N CA 0.113 53.163 53.050 0.001 0.000 0.835 30 N CB 0.480 38.967 38.487 -0.000 0.000 0.989 30 N HN -0.084 nan 8.380 nan 0.000 0.478 31 S N 0.775 116.476 115.700 0.002 0.000 2.531 31 S HA 0.147 4.616 4.470 -0.000 0.000 0.279 31 S C 0.884 175.487 174.600 0.004 0.000 1.305 31 S CA -0.404 57.798 58.200 0.003 0.000 1.058 31 S CB 0.420 63.622 63.200 0.003 0.000 0.899 31 S HN 0.047 nan 8.310 nan 0.000 0.493 32 L N 5.131 126.357 121.223 0.005 0.000 2.685 32 L HA 0.225 4.565 4.340 -0.000 0.000 0.233 32 L C 1.845 178.721 176.870 0.010 0.000 1.173 32 L CA 0.354 55.199 54.840 0.007 0.000 0.961 32 L CB -1.507 40.556 42.059 0.007 0.000 1.217 32 L HN 0.873 nan 8.230 nan 0.000 0.478 33 C N 0.001 119.306 119.300 0.008 0.000 2.418 33 C HA -0.205 4.255 4.460 -0.000 0.000 0.280 33 C C 2.717 177.717 174.990 0.016 0.000 1.223 33 C CA 0.655 59.679 59.018 0.010 0.000 1.736 33 C CB -0.288 27.456 27.740 0.007 0.000 2.056 33 C HN 0.495 nan 8.230 nan 0.000 0.459 34 I N 0.585 121.164 120.570 0.016 0.000 2.226 34 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 34 I C 2.671 178.803 176.117 0.026 0.000 1.100 34 I CA 1.638 62.950 61.300 0.020 0.000 1.374 34 I CB -1.740 36.269 38.000 0.016 0.000 1.057 34 I HN 0.364 nan 8.210 nan 0.000 0.413 35 S N 0.428 116.141 115.700 0.022 0.000 2.365 35 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 35 S C 1.957 176.578 174.600 0.036 0.000 1.039 35 S CA 1.510 59.724 58.200 0.024 0.000 1.033 35 S CB -0.192 63.019 63.200 0.018 0.000 0.887 35 S HN 0.517 nan 8.310 nan 0.000 0.447 36 Q N -0.443 119.379 119.800 0.036 0.000 2.119 36 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 36 Q C 2.499 178.547 176.000 0.080 0.000 0.972 36 Q CA 1.429 57.261 55.803 0.048 0.000 0.847 36 Q CB -0.370 28.384 28.738 0.027 0.000 0.903 36 Q HN 0.570 nan 8.270 nan 0.000 0.433 37 C N 0.985 120.328 119.300 0.072 0.000 2.429 37 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 37 C C 2.382 177.440 174.990 0.113 0.000 1.262 37 C CA 0.495 59.574 59.018 0.103 0.000 1.733 37 C CB -0.548 27.234 27.740 0.070 0.000 2.010 37 C HN 0.411 nan 8.230 nan 0.000 0.483 38 K N 1.426 121.867 120.400 0.069 0.000 2.097 38 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 38 K C 2.259 178.886 176.600 0.045 0.000 1.050 38 K CA 1.527 57.840 56.287 0.044 0.000 0.938 38 K CB -0.934 31.581 32.500 0.025 0.000 0.718 38 K HN 0.487 nan 8.250 nan 0.000 0.442 39 A N 1.209 124.068 122.820 0.065 0.000 1.883 39 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 39 A C 2.121 179.770 177.584 0.108 0.000 1.186 39 A CA 1.505 53.585 52.037 0.071 0.000 0.624 39 A CB -0.763 18.282 19.000 0.076 0.000 0.822 39 A HN 0.288 nan 8.150 nan 0.000 0.444 40 F N 0.747 120.699 119.950 0.004 0.000 2.102 40 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 40 F C 2.152 177.958 175.800 0.011 0.000 1.105 40 F CA 1.933 59.937 58.000 0.007 0.000 1.239 40 F CB -0.581 38.422 39.000 0.005 0.000 0.991 40 F HN 0.469 nan 8.300 nan 0.000 0.474 41 E N 0.086 120.197 120.200 -0.147 0.000 2.114 41 E HA -0.356 3.993 4.350 -0.000 0.000 0.199 41 E C 2.236 178.729 176.600 -0.179 0.000 1.008 41 E CA 1.915 58.198 56.400 -0.195 0.000 0.810 41 E CB -0.382 29.286 29.700 -0.054 0.000 0.739 41 E HN 0.673 nan 8.360 nan 0.000 0.456 42 E N -0.465 119.674 120.200 -0.102 0.000 2.106 42 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 42 E C 2.104 178.648 176.600 -0.093 0.000 0.984 42 E CA 1.106 57.458 56.400 -0.079 0.000 0.806 42 E CB 0.173 29.849 29.700 -0.040 0.000 0.750 42 E HN 0.160 nan 8.360 nan 0.000 0.458 43 V N 0.393 120.241 119.914 -0.111 0.000 2.332 43 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 43 V C 2.349 178.351 176.094 -0.153 0.000 1.055 43 V CA 1.520 63.764 62.300 -0.093 0.000 1.038 43 V CB -0.337 31.477 31.823 -0.016 0.000 0.651 43 V HN 0.217 nan 8.190 nan 0.000 0.450 44 V N 0.040 119.759 119.914 -0.325 0.000 2.295 44 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 44 V C 2.320 178.362 176.094 -0.087 0.000 1.049 44 V CA 2.167 64.306 62.300 -0.268 0.000 1.024 44 V CB -0.752 30.822 31.823 -0.414 0.000 0.648 44 V HN 0.550 nan 8.190 nan 0.000 0.447 45 D N 0.101 120.467 120.400 -0.056 0.000 2.133 45 D HA -0.182 4.457 4.640 -0.000 0.000 0.192 45 D C 2.257 178.647 176.300 0.150 0.000 1.001 45 D CA 2.178 56.222 54.000 0.074 0.000 0.844 45 D CB -0.483 40.326 40.800 0.015 0.000 0.944 45 D HN 0.404 nan 8.370 nan 0.000 0.447 46 T N 1.623 116.202 114.554 0.043 0.000 2.777 46 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 46 T C 1.194 175.955 174.700 0.102 0.000 1.040 46 T CA 0.556 62.690 62.100 0.056 0.000 1.141 46 T CB 0.045 68.915 68.868 0.004 0.000 0.868 46 T HN 0.127 nan 8.240 nan 0.000 0.444 50 G N 0.293 109.217 108.800 0.206 0.000 2.402 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 50 G C 1.462 176.445 174.900 0.137 0.000 1.162 50 G CA 1.240 46.426 45.100 0.143 0.000 0.777 50 G HN 0.315 nan 8.290 nan 0.000 0.539 51 F N 1.995 121.962 119.950 0.028 0.000 2.113 51 F HA -0.028 4.498 4.527 -0.001 0.000 0.297 51 F C 2.821 178.619 175.800 -0.004 0.000 1.103 51 F CA 1.668 59.675 58.000 0.012 0.000 1.248 51 F CB -0.664 38.335 39.000 -0.003 0.000 0.999 51 F HN 0.186 nan 8.300 nan 0.000 0.475 52 S N 0.088 115.646 115.700 -0.237 0.000 2.383 52 S HA -0.280 4.190 4.470 -0.000 0.000 0.229 52 S C 2.308 176.747 174.600 -0.268 0.000 1.030 52 S CA 1.541 59.521 58.200 -0.366 0.000 1.002 52 S CB -0.538 62.500 63.200 -0.270 0.000 0.829 52 S HN 0.452 nan 8.310 nan 0.000 0.467 53 R N 1.111 121.533 120.500 -0.130 0.000 2.091 53 R HA -0.023 4.317 4.340 -0.000 0.000 0.238 53 R C 2.496 178.766 176.300 -0.050 0.000 1.136 53 R CA 1.931 57.995 56.100 -0.060 0.000 0.959 53 R CB -0.715 29.585 30.300 -0.000 0.000 0.856 53 R HN 0.451 nan 8.270 nan 0.000 0.437 54 Q N -0.269 119.485 119.800 -0.077 0.000 2.079 54 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 54 Q C 2.196 178.122 176.000 -0.124 0.000 0.974 54 Q CA 1.691 57.479 55.803 -0.025 0.000 0.840 54 Q CB -0.347 28.391 28.738 0.001 0.000 0.898 54 Q HN 0.272 nan 8.270 nan 0.000 0.430 55 V N 1.057 120.750 119.914 -0.367 0.000 2.252 55 V HA -0.291 3.828 4.120 -0.000 0.000 0.249 55 V C 2.365 178.377 176.094 -0.137 0.000 1.056 55 V CA 2.322 64.437 62.300 -0.310 0.000 1.022 55 V CB -1.103 30.445 31.823 -0.459 0.000 0.641 55 V HN 0.396 nan 8.190 nan 0.000 0.445 56 T N -0.972 113.519 114.554 -0.105 0.000 2.684 56 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 56 T C 1.801 176.540 174.700 0.064 0.000 1.036 56 T CA 2.147 64.233 62.100 -0.023 0.000 1.148 56 T CB -0.403 68.451 68.868 -0.023 0.000 0.863 56 T HN 0.538 nan 8.240 nan 0.000 0.436 57 Y N 2.223 122.478 120.300 -0.074 0.000 2.181 57 Y HA -0.011 4.540 4.550 0.000 0.000 0.288 57 Y C 2.520 178.395 175.900 -0.042 0.000 1.146 57 Y CA 0.583 58.654 58.100 -0.048 0.000 1.164 57 Y CB -1.108 37.327 38.460 -0.042 0.000 0.982 57 Y HN 0.187 nan 8.280 nan 0.000 0.515 58 A N -0.930 121.834 122.820 -0.092 0.000 1.933 58 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 58 A C 2.282 179.801 177.584 -0.108 0.000 1.175 58 A CA 2.235 54.165 52.037 -0.178 0.000 0.628 58 A CB -1.243 17.686 19.000 -0.119 0.000 0.814 58 A HN 0.485 nan 8.150 nan 0.000 0.444 59 T N -0.329 114.192 114.554 -0.055 0.000 2.777 59 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 59 T C 2.069 176.756 174.700 -0.021 0.000 1.040 59 T CA 1.368 63.449 62.100 -0.032 0.000 1.141 59 T CB -0.221 68.637 68.868 -0.015 0.000 0.868 59 T HN 0.312 nan 8.240 nan 0.000 0.444 60 R N 1.145 121.647 120.500 0.005 0.000 2.127 60 R HA 0.125 4.464 4.340 -0.000 0.000 0.238 60 R C 2.173 178.469 176.300 -0.007 0.000 1.134 60 R CA 0.807 56.922 56.100 0.027 0.000 0.975 60 R CB -1.115 29.245 30.300 0.101 0.000 0.865 60 R HN 0.412 nan 8.270 nan 0.000 0.447 61 L N -1.102 120.078 121.223 -0.071 0.000 2.492 61 L HA 0.136 4.475 4.340 -0.000 0.000 0.223 61 L C 1.139 177.964 176.870 -0.075 0.000 1.132 61 L CA 0.720 55.498 54.840 -0.104 0.000 0.850 61 L CB -0.072 41.840 42.059 -0.245 0.000 0.966 61 L HN 0.445 nan 8.230 nan 0.000 0.454 62 G N -0.050 108.714 108.800 -0.060 0.000 2.175 62 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 62 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 62 G C 0.834 175.704 174.900 -0.050 0.000 0.982 62 G CA 0.335 45.408 45.100 -0.044 0.000 0.641 62 G HN 0.303 nan 8.290 nan 0.000 0.527 63 I N 0.050 120.577 120.570 -0.072 0.000 2.315 63 I HA 0.120 4.289 4.170 -0.000 0.000 0.248 63 I C 1.353 177.443 176.117 -0.045 0.000 1.117 63 I CA 1.079 62.339 61.300 -0.066 0.000 1.404 63 I CB -0.117 37.825 38.000 -0.098 0.000 1.071 63 I HN 0.127 nan 8.210 nan 0.000 0.419 64 L N 0.220 121.416 121.223 -0.044 0.000 2.334 64 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 64 L C 0.426 177.284 176.870 -0.019 0.000 1.013 64 L CA -0.762 54.063 54.840 -0.026 0.000 0.816 64 L CB 1.785 43.829 42.059 -0.025 0.000 1.278 64 L HN 0.106 nan 8.230 nan 0.000 0.431 65 T N -2.693 111.856 114.554 -0.009 0.000 2.788 65 T HA 0.099 4.449 4.350 -0.000 0.000 0.287 65 T C 1.008 175.708 174.700 0.001 0.000 1.007 65 T CA -0.621 61.476 62.100 -0.006 0.000 1.005 65 T CB 0.835 69.701 68.868 -0.002 0.000 1.012 65 T HN 0.501 nan 8.240 nan 0.000 0.530 66 N N 1.054 119.754 118.700 -0.000 0.000 2.094 66 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 66 N C 1.305 176.834 175.510 0.031 0.000 1.023 66 N CA 1.654 54.709 53.050 0.007 0.000 0.857 66 N CB -0.386 38.095 38.487 -0.010 0.000 1.013 66 N HN 0.633 nan 8.380 nan 0.000 0.426 67 D N 0.955 121.367 120.400 0.021 0.000 2.117 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 67 D C 1.772 178.121 176.300 0.081 0.000 0.987 67 D CA 0.877 54.907 54.000 0.050 0.000 0.829 67 D CB -0.316 40.497 40.800 0.023 0.000 0.961 67 D HN 0.440 nan 8.370 nan 0.000 0.460 68 E N 0.452 120.678 120.200 0.044 0.000 2.038 68 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 68 E C 2.247 178.867 176.600 0.034 0.000 1.000 68 E CA 1.206 57.627 56.400 0.035 0.000 0.803 68 E CB -0.347 29.363 29.700 0.017 0.000 0.750 68 E HN 0.292 nan 8.360 nan 0.000 0.448 69 G N 0.777 109.593 108.800 0.027 0.000 2.446 69 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.217 69 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.217 69 G C 1.431 176.347 174.900 0.027 0.000 1.168 69 G CA 1.258 46.363 45.100 0.007 0.000 0.771 69 G HN 0.337 nan 8.290 nan 0.000 0.551 70 H N 1.083 120.137 119.070 -0.027 0.000 2.357 70 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 70 H C 2.600 177.921 175.328 -0.013 0.000 1.082 70 H CA 1.624 57.658 56.048 -0.023 0.000 1.342 70 H CB -0.067 29.685 29.762 -0.018 0.000 1.389 70 H HN 0.404 nan 8.280 nan 0.000 0.511 71 R N 0.572 121.074 120.500 0.003 0.000 2.080 71 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 71 R C 2.743 179.002 176.300 -0.068 0.000 1.137 71 R CA 1.679 57.755 56.100 -0.040 0.000 0.943 71 R CB -0.409 29.909 30.300 0.030 0.000 0.846 71 R HN 0.316 nan 8.270 nan 0.000 0.431 72 L N 0.755 121.965 121.223 -0.023 0.000 2.013 72 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 72 L C 2.607 179.470 176.870 -0.012 0.000 1.073 72 L CA 1.486 56.336 54.840 0.017 0.000 0.753 72 L CB -0.523 41.572 42.059 0.060 0.000 0.890 72 L HN 0.342 nan 8.230 nan 0.000 0.432 73 L N -0.900 120.272 121.223 -0.085 0.000 2.083 73 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 73 L C 2.871 179.652 176.870 -0.147 0.000 1.083 73 L CA 1.550 56.320 54.840 -0.116 0.000 0.752 73 L CB -0.688 41.283 42.059 -0.147 0.000 0.899 73 L HN 0.359 nan 8.230 nan 0.000 0.433 74 S N -0.207 115.347 115.700 -0.243 0.000 2.382 74 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 74 S C 1.593 176.129 174.600 -0.106 0.000 1.027 74 S CA 1.611 59.674 58.200 -0.228 0.000 0.991 74 S CB -0.198 62.790 63.200 -0.355 0.000 0.823 74 S HN 0.387 nan 8.310 nan 0.000 0.469 75 D N 1.409 121.767 120.400 -0.069 0.000 2.117 75 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 75 D C 2.023 178.312 176.300 -0.018 0.000 0.982 75 D CA 1.074 55.057 54.000 -0.028 0.000 0.828 75 D CB -0.432 40.365 40.800 -0.006 0.000 0.967 75 D HN 0.416 nan 8.370 nan 0.000 0.464 76 L N 0.867 122.087 121.223 -0.006 0.000 2.046 76 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 76 L C 2.513 179.370 176.870 -0.022 0.000 1.077 76 L CA 1.037 55.877 54.840 0.000 0.000 0.747 76 L CB -0.455 41.623 42.059 0.030 0.000 0.896 76 L HN 0.050 nan 8.230 nan 0.000 0.432 77 E N 0.855 121.030 120.200 -0.041 0.000 2.085 77 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 77 E C 2.328 178.912 176.600 -0.027 0.000 0.994 77 E CA 1.328 57.703 56.400 -0.042 0.000 0.801 77 E CB 0.018 29.683 29.700 -0.060 0.000 0.743 77 E HN 0.344 nan 8.360 nan 0.000 0.453 78 R N 0.399 120.882 120.500 -0.028 0.000 2.075 78 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 78 R C 2.232 178.525 176.300 -0.011 0.000 1.126 78 R CA 1.735 57.824 56.100 -0.018 0.000 0.963 78 R CB -0.133 30.156 30.300 -0.018 0.000 0.858 78 R HN 0.021 nan 8.270 nan 0.000 0.435 79 E N 0.749 120.942 120.200 -0.012 0.000 2.085 79 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 79 E C 1.972 178.569 176.600 -0.005 0.000 0.994 79 E CA 1.199 57.594 56.400 -0.008 0.000 0.801 79 E CB -0.246 29.448 29.700 -0.010 0.000 0.743 79 E HN 0.351 nan 8.360 nan 0.000 0.453 80 L N 0.553 121.772 121.223 -0.007 0.000 2.127 80 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 80 L C 1.366 178.236 176.870 0.000 0.000 1.089 80 L CA 0.982 55.821 54.840 -0.003 0.000 0.757 80 L CB -0.260 41.796 42.059 -0.004 0.000 0.899 80 L HN 0.186 nan 8.230 nan 0.000 0.434 81 N N 0.032 118.731 118.700 -0.002 0.000 2.295 81 N HA 0.083 4.823 4.740 -0.000 0.000 0.221 81 N C -0.346 175.165 175.510 0.002 0.000 1.129 81 N CA -0.040 53.011 53.050 0.001 0.000 0.836 81 N CB 0.597 39.084 38.487 -0.000 0.000 1.040 81 N HN 0.266 nan 8.380 nan 0.000 0.494 82 Q N 0.000 119.801 119.800 0.002 0.000 0.000 82 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 82 Q CA 0.000 55.804 55.803 0.003 0.000 0.000 82 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 82 Q HN 0.000 nan 8.270 nan 0.000 0.000