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 1sg2_1_B DATA FIRST_RESID 11 DATA SEQUENCE GAADKIAIVN MGSLFQQVAQ KTGVSNTLEN EFKGRASELQ RMXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXAQKA QAFEQDRARR SNEERGKLVT DATA SEQUENCE RIQTAVKSVA NSQDIDLVVD ANAVAYNSSD VKDITADVLK QVK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.901 174.900 0.001 0.000 0.946 11 G CA 0.000 45.101 45.100 0.001 0.000 0.502 12 A N 0.828 123.649 122.820 0.001 0.000 2.042 12 A HA 0.243 4.563 4.320 0.000 0.000 0.222 12 A C 2.157 179.742 177.584 0.000 0.000 1.167 12 A CA 2.972 55.009 52.037 0.001 0.000 0.649 12 A CB -0.068 18.933 19.000 0.001 0.000 0.809 12 A HN 2.015 nan 8.150 nan 0.000 0.457 13 A N -1.619 121.201 122.820 0.001 0.000 2.538 13 A HA 0.308 4.628 4.320 0.000 0.000 0.269 13 A C 1.039 178.623 177.584 -0.000 0.000 1.231 13 A CA 0.561 52.598 52.037 0.000 0.000 0.948 13 A CB 0.005 19.005 19.000 0.001 0.000 1.110 13 A HN 0.291 nan 8.150 nan 0.000 0.529 14 D N 1.038 121.438 120.400 0.000 0.000 2.412 14 D HA -0.220 4.420 4.640 0.000 0.000 0.191 14 D C 0.929 177.229 176.300 -0.001 0.000 1.019 14 D CA 1.674 55.674 54.000 -0.000 0.000 0.866 14 D CB 0.077 40.877 40.800 -0.000 0.000 0.966 14 D HN 0.584 nan 8.370 nan 0.000 0.459 15 K N 0.249 120.647 120.400 -0.003 0.000 2.265 15 K HA 0.482 4.802 4.320 0.000 0.000 0.267 15 K C -0.711 175.886 176.600 -0.006 0.000 0.994 15 K CA -0.311 55.973 56.287 -0.005 0.000 0.860 15 K CB 0.901 33.398 32.500 -0.005 0.000 1.099 15 K HN -0.036 nan 8.250 nan 0.000 0.448 16 I N 2.648 123.213 120.570 -0.009 0.000 2.846 16 I HA 0.661 4.831 4.170 0.000 0.000 0.307 16 I C -0.508 175.599 176.117 -0.016 0.000 1.053 16 I CA -1.042 60.252 61.300 -0.010 0.000 1.050 16 I CB 2.186 40.180 38.000 -0.010 0.000 1.239 16 I HN 0.766 nan 8.210 nan 0.000 0.439 17 A N 4.415 127.225 122.820 -0.016 0.000 2.593 17 A HA 0.904 5.224 4.320 0.000 0.000 0.290 17 A C -1.149 176.423 177.584 -0.020 0.000 1.126 17 A CA -0.564 51.461 52.037 -0.020 0.000 0.695 17 A CB 1.900 20.891 19.000 -0.015 0.000 1.290 17 A HN 0.720 nan 8.150 nan 0.000 0.414 18 I N -1.462 119.093 120.570 -0.024 0.000 2.892 18 I HA 0.922 5.093 4.170 0.000 0.000 0.306 18 I C -0.996 175.113 176.117 -0.013 0.000 1.078 18 I CA -1.244 60.044 61.300 -0.020 0.000 1.032 18 I CB 2.242 40.225 38.000 -0.029 0.000 1.229 18 I HN 0.571 nan 8.210 nan 0.000 0.435 19 V N 1.000 120.910 119.914 -0.006 0.000 2.971 19 V HA 0.504 4.624 4.120 0.000 0.000 0.309 19 V C -0.752 175.345 176.094 0.006 0.000 1.130 19 V CA -0.660 61.641 62.300 0.000 0.000 0.964 19 V CB 1.559 33.387 31.823 0.007 0.000 1.029 19 V HN 0.864 nan 8.190 nan 0.000 0.427 20 N N 3.682 122.389 118.700 0.011 0.000 2.767 20 N HA 0.270 5.010 4.740 0.000 0.000 0.238 20 N C 0.896 176.425 175.510 0.031 0.000 1.083 20 N CA -0.462 52.597 53.050 0.016 0.000 0.964 20 N CB 1.013 39.509 38.487 0.015 0.000 1.252 20 N HN 0.714 nan 8.380 nan 0.000 0.512 21 M N 1.135 120.754 119.600 0.033 0.000 2.065 21 M HA -0.064 4.416 4.480 0.000 0.000 0.259 21 M C 2.020 178.372 176.300 0.088 0.000 1.069 21 M CA 1.369 56.702 55.300 0.056 0.000 1.110 21 M CB -1.552 31.072 32.600 0.039 0.000 1.328 21 M HN 0.532 nan 8.290 nan 0.000 0.405 22 G N -0.769 108.061 108.800 0.050 0.000 2.469 22 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 22 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 22 G C 1.792 176.758 174.900 0.109 0.000 1.150 22 G CA 1.556 46.688 45.100 0.054 0.000 0.763 22 G HN 0.526 nan 8.290 nan 0.000 0.561 23 S N -0.300 115.445 115.700 0.075 0.000 2.402 23 S HA 0.075 4.545 4.470 0.000 0.000 0.229 23 S C 2.402 177.048 174.600 0.077 0.000 1.021 23 S CA 0.826 59.068 58.200 0.069 0.000 0.974 23 S CB -0.199 63.025 63.200 0.040 0.000 0.800 23 S HN 0.335 nan 8.310 nan 0.000 0.484 24 L N -0.221 121.051 121.223 0.082 0.000 2.072 24 L HA 0.043 4.383 4.340 0.000 0.000 0.205 24 L C 2.230 179.148 176.870 0.080 0.000 1.079 24 L CA 1.296 56.173 54.840 0.063 0.000 0.752 24 L CB -0.613 41.479 42.059 0.054 0.000 0.906 24 L HN 0.355 nan 8.230 nan 0.000 0.436 25 F N 1.112 121.061 119.950 -0.002 0.000 2.025 25 F HA -0.368 4.159 4.527 0.000 0.000 0.297 25 F C 2.693 178.493 175.800 -0.000 0.000 1.132 25 F CA 1.975 59.974 58.000 -0.001 0.000 1.191 25 F CB -0.158 38.841 39.000 -0.001 0.000 0.963 25 F HN -0.003 nan 8.300 nan 0.000 0.481 26 Q N 0.429 120.404 119.800 0.290 0.000 2.029 26 Q HA -0.301 4.039 4.340 0.000 0.000 0.209 26 Q C 2.284 178.292 176.000 0.014 0.000 0.999 26 Q CA 2.612 58.508 55.803 0.155 0.000 0.857 26 Q CB -0.697 28.126 28.738 0.141 0.000 0.926 26 Q HN 0.582 nan 8.270 nan 0.000 0.415 27 Q N -0.997 118.809 119.800 0.011 0.000 2.124 27 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 27 Q C 2.035 178.000 176.000 -0.057 0.000 0.977 27 Q CA 1.515 57.309 55.803 -0.016 0.000 0.850 27 Q CB 0.049 28.785 28.738 -0.004 0.000 0.901 27 Q HN 0.246 nan 8.270 nan 0.000 0.429 28 V N 0.572 120.427 119.914 -0.098 0.000 2.379 28 V HA -0.216 3.904 4.120 0.000 0.000 0.245 28 V C 2.213 178.198 176.094 -0.182 0.000 1.044 28 V CA 1.503 63.723 62.300 -0.132 0.000 1.036 28 V CB -1.040 30.694 31.823 -0.148 0.000 0.664 28 V HN 0.361 nan 8.190 nan 0.000 0.453 29 A N 0.540 123.191 122.820 -0.282 0.000 1.849 29 A HA -0.363 3.957 4.320 0.000 0.000 0.217 29 A C 2.306 179.819 177.584 -0.118 0.000 1.202 29 A CA 2.524 54.408 52.037 -0.255 0.000 0.629 29 A CB -0.899 17.918 19.000 -0.305 0.000 0.834 29 A HN 0.636 nan 8.150 nan 0.000 0.447 30 Q N 0.359 120.115 119.800 -0.073 0.000 2.118 30 Q HA -0.329 4.011 4.340 0.000 0.000 0.211 30 Q C 1.938 177.913 176.000 -0.041 0.000 0.998 30 Q CA 2.740 58.521 55.803 -0.037 0.000 0.872 30 Q CB -0.323 28.405 28.738 -0.017 0.000 0.925 30 Q HN 0.759 nan 8.270 nan 0.000 0.414 31 K N 0.070 120.440 120.400 -0.051 0.000 2.418 31 K HA -0.005 4.316 4.320 0.000 0.000 0.195 31 K C 1.600 178.174 176.600 -0.044 0.000 1.035 31 K CA 1.288 57.551 56.287 -0.040 0.000 1.003 31 K CB 0.074 32.553 32.500 -0.035 0.000 0.793 31 K HN 0.343 nan 8.250 nan 0.000 0.494 32 T N -3.819 110.699 114.554 -0.061 0.000 3.065 32 T HA 0.224 4.574 4.350 0.000 0.000 0.252 32 T C 1.478 176.151 174.700 -0.045 0.000 1.099 32 T CA 0.269 62.335 62.100 -0.056 0.000 1.063 32 T CB 0.148 68.972 68.868 -0.075 0.000 0.948 32 T HN 0.374 nan 8.240 nan 0.000 0.506 33 G N 1.417 110.192 108.800 -0.042 0.000 2.155 33 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 33 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 33 G C 1.099 175.984 174.900 -0.025 0.000 0.983 33 G CA 0.787 45.870 45.100 -0.028 0.000 0.676 33 G HN 1.257 nan 8.290 nan 0.000 0.528 34 V N -0.917 118.972 119.914 -0.042 0.000 2.439 34 V HA -0.168 3.953 4.120 0.000 0.000 0.253 34 V C 2.809 178.905 176.094 0.003 0.000 1.074 34 V CA 3.077 65.360 62.300 -0.029 0.000 1.076 34 V CB -1.083 30.711 31.823 -0.048 0.000 0.664 34 V HN 1.377 nan 8.190 nan 0.000 0.461 35 S N 0.887 116.592 115.700 0.008 0.000 2.436 35 S HA -0.155 4.316 4.470 0.000 0.000 0.228 35 S C 1.931 176.553 174.600 0.038 0.000 1.014 35 S CA 1.142 59.364 58.200 0.036 0.000 0.950 35 S CB -0.779 62.449 63.200 0.046 0.000 0.784 35 S HN 0.654 nan 8.310 nan 0.000 0.504 36 N N 1.784 120.497 118.700 0.022 0.000 2.080 36 N HA -0.083 4.657 4.740 0.000 0.000 0.189 36 N C 1.675 177.199 175.510 0.024 0.000 1.036 36 N CA 2.372 55.436 53.050 0.023 0.000 0.846 36 N CB -1.295 37.199 38.487 0.012 0.000 1.015 36 N HN 0.406 nan 8.380 nan 0.000 0.423 37 T N 0.963 115.524 114.554 0.012 0.000 2.649 37 T HA -0.163 4.187 4.350 0.000 0.000 0.268 37 T C 1.603 176.312 174.700 0.016 0.000 1.036 37 T CA 1.226 63.328 62.100 0.003 0.000 1.157 37 T CB -0.346 68.517 68.868 -0.008 0.000 0.861 37 T HN 0.099 nan 8.240 nan 0.000 0.445 38 L N 0.418 121.670 121.223 0.049 0.000 2.291 38 L HA 0.116 4.456 4.340 0.000 0.000 0.214 38 L C 2.301 179.276 176.870 0.174 0.000 1.120 38 L CA 1.419 56.325 54.840 0.111 0.000 0.799 38 L CB -0.735 41.402 42.059 0.131 0.000 0.925 38 L HN 0.223 nan 8.230 nan 0.000 0.446 39 E N -0.708 119.562 120.200 0.118 0.000 2.028 39 E HA -0.146 4.204 4.350 0.000 0.000 0.190 39 E C 1.933 178.603 176.600 0.117 0.000 0.984 39 E CA 0.898 57.376 56.400 0.131 0.000 0.800 39 E CB 0.036 29.786 29.700 0.084 0.000 0.758 39 E HN 0.350 nan 8.360 nan 0.000 0.448 40 N N 0.676 119.410 118.700 0.057 0.000 2.137 40 N HA -0.223 4.517 4.740 0.000 0.000 0.190 40 N C 1.613 177.112 175.510 -0.018 0.000 1.017 40 N CA 1.208 54.272 53.050 0.023 0.000 0.859 40 N CB -0.253 38.236 38.487 0.002 0.000 1.002 40 N HN 0.262 nan 8.380 nan 0.000 0.428 41 E N -0.780 119.374 120.200 -0.076 0.000 2.110 41 E HA -0.082 4.268 4.350 0.000 0.000 0.193 41 E C 1.004 177.364 176.600 -0.399 0.000 0.988 41 E CA 1.062 57.285 56.400 -0.295 0.000 0.804 41 E CB -0.034 29.410 29.700 -0.426 0.000 0.745 41 E HN 0.390 nan 8.360 nan 0.000 0.458 42 F N -0.700 119.283 119.950 0.055 0.000 2.694 42 F HA 0.260 4.787 4.527 0.000 0.000 0.292 42 F C 1.980 177.887 175.800 0.178 0.000 1.121 42 F CA -0.304 57.768 58.000 0.121 0.000 1.352 42 F CB 0.387 39.428 39.000 0.068 0.000 1.107 42 F HN -0.173 nan 8.300 nan 0.000 0.597 43 K N 0.561 121.117 120.400 0.259 0.000 2.032 43 K HA -0.130 4.190 4.320 0.000 0.000 0.209 43 K C 2.389 179.073 176.600 0.140 0.000 1.048 43 K CA 1.397 57.796 56.287 0.187 0.000 0.927 43 K CB -0.812 31.757 32.500 0.115 0.000 0.712 43 K HN 0.328 nan 8.250 nan 0.000 0.441 44 G N 1.350 110.213 108.800 0.105 0.000 2.556 44 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 44 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 44 G C 1.408 176.355 174.900 0.079 0.000 1.156 44 G CA 1.128 46.270 45.100 0.071 0.000 0.766 44 G HN 0.295 nan 8.290 nan 0.000 0.583 45 R N 0.417 121.007 120.500 0.151 0.000 2.235 45 R HA 0.259 4.599 4.340 0.000 0.000 0.213 45 R C 2.829 179.098 176.300 -0.053 0.000 1.059 45 R CA 0.697 56.873 56.100 0.127 0.000 0.997 45 R CB -0.135 30.372 30.300 0.345 0.000 0.884 45 R HN 0.395 nan 8.270 nan 0.000 0.462 46 A N 0.362 123.213 122.820 0.050 0.000 1.831 46 A HA -0.087 4.233 4.320 0.000 0.000 0.213 46 A C 2.043 179.588 177.584 -0.065 0.000 1.223 46 A CA 1.112 53.095 52.037 -0.090 0.000 0.604 46 A CB -0.939 18.118 19.000 0.096 0.000 0.878 46 A HN 0.191 nan 8.150 nan 0.000 0.450 47 S N -0.349 115.352 115.700 0.002 0.000 2.565 47 S HA -0.270 4.200 4.470 0.000 0.000 0.310 47 S C 1.325 175.911 174.600 -0.023 0.000 1.244 47 S CA 2.080 60.279 58.200 -0.002 0.000 1.170 47 S CB -0.372 62.839 63.200 0.019 0.000 1.179 47 S HN 0.722 nan 8.310 nan 0.000 0.441 48 E N -0.072 120.108 120.200 -0.033 0.000 2.464 48 E HA 0.315 4.665 4.350 0.000 0.000 0.260 48 E C 0.216 176.771 176.600 -0.074 0.000 1.318 48 E CA -0.082 56.295 56.400 -0.038 0.000 1.571 48 E CB 0.076 29.764 29.700 -0.019 0.000 1.525 48 E HN 0.481 nan 8.360 nan 0.000 0.449 49 L N -0.012 121.156 121.223 -0.092 0.000 1.967 49 L HA -0.000 4.340 4.340 0.000 0.000 0.222 49 L C 1.939 178.751 176.870 -0.097 0.000 1.189 49 L CA 0.047 54.810 54.840 -0.128 0.000 1.303 49 L CB 0.070 41.980 42.059 -0.248 0.000 2.607 49 L HN 0.051 nan 8.230 nan 0.000 0.524 50 Q N 0.135 119.887 119.800 -0.080 0.000 2.297 50 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 50 Q C 1.757 177.736 176.000 -0.035 0.000 0.962 50 Q CA 1.112 56.885 55.803 -0.050 0.000 0.879 50 Q CB 0.245 28.962 28.738 -0.034 0.000 0.947 50 Q HN 0.430 nan 8.270 nan 0.000 0.462 51 R N 0.092 120.571 120.500 -0.035 0.000 2.092 51 R HA -0.038 4.302 4.340 0.000 0.000 0.226 51 R C 1.513 177.796 176.300 -0.029 0.000 1.140 51 R CA 0.551 56.635 56.100 -0.027 0.000 0.910 51 R CB -0.324 29.962 30.300 -0.024 0.000 0.822 51 R HN 0.174 nan 8.270 nan 0.000 0.433 88 Q N 1.414 121.216 119.800 0.003 0.000 2.571 88 Q HA 0.515 4.855 4.340 0.000 0.000 0.222 88 Q C 0.076 176.088 176.000 0.021 0.000 1.167 88 Q CA 0.118 55.928 55.803 0.013 0.000 0.966 88 Q CB 0.127 28.873 28.738 0.013 0.000 1.274 88 Q HN 0.498 nan 8.270 nan 0.000 0.552 89 K N 1.556 121.973 120.400 0.030 0.000 1.130 89 K HA -0.010 4.310 4.320 0.000 0.000 0.075 89 K C 0.343 176.963 176.600 0.034 0.000 2.356 89 K CA 0.821 57.130 56.287 0.037 0.000 0.970 89 K CB -0.860 31.647 32.500 0.012 0.000 2.609 89 K HN 0.365 nan 8.250 nan 0.000 0.319 90 A N 0.949 123.775 122.820 0.010 0.000 2.178 90 A HA 0.063 4.383 4.320 0.000 0.000 0.211 90 A C 1.647 179.302 177.584 0.119 0.000 1.157 90 A CA 0.611 52.654 52.037 0.010 0.000 0.780 90 A CB 0.117 19.091 19.000 -0.043 0.000 0.828 90 A HN 0.250 nan 8.150 nan 0.000 0.476 91 Q N -1.059 118.794 119.800 0.089 0.000 2.396 91 Q HA 0.212 4.553 4.340 0.000 0.000 0.209 91 Q C 1.890 177.943 176.000 0.089 0.000 0.906 91 Q CA 0.845 56.697 55.803 0.082 0.000 0.927 91 Q CB 0.237 29.002 28.738 0.045 0.000 1.069 91 Q HN 0.584 nan 8.270 nan 0.000 0.523 92 A N -0.213 122.671 122.820 0.107 0.000 2.067 92 A HA -0.053 4.267 4.320 0.000 0.000 0.217 92 A C 1.558 179.242 177.584 0.166 0.000 1.156 92 A CA 0.426 52.528 52.037 0.108 0.000 0.683 92 A CB -0.453 18.603 19.000 0.093 0.000 0.808 92 A HN 0.467 nan 8.150 nan 0.000 0.455 93 F N -1.030 118.925 119.950 0.007 0.000 2.714 93 F HA 0.225 4.752 4.527 0.000 0.000 0.294 93 F C 1.711 177.456 175.800 -0.093 0.000 1.120 93 F CA 0.425 58.425 58.000 0.000 0.000 1.398 93 F CB 0.359 39.378 39.000 0.032 0.000 1.120 93 F HN 0.063 nan 8.300 nan 0.000 0.589 94 E N 1.274 121.566 120.200 0.154 0.000 2.152 94 E HA -0.204 4.146 4.350 0.000 0.000 0.192 94 E C 1.824 178.318 176.600 -0.178 0.000 0.983 94 E CA 1.166 57.528 56.400 -0.064 0.000 0.818 94 E CB -0.275 29.463 29.700 0.063 0.000 0.758 94 E HN 0.750 nan 8.360 nan 0.000 0.467 95 Q N 0.153 119.901 119.800 -0.085 0.000 2.365 95 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 95 Q C 0.284 176.235 176.000 -0.081 0.000 0.929 95 Q CA 0.467 56.226 55.803 -0.073 0.000 0.948 95 Q CB 0.362 29.088 28.738 -0.019 0.000 1.043 95 Q HN -0.068 nan 8.270 nan 0.000 0.505 96 D N 1.648 121.961 120.400 -0.146 0.000 2.269 96 D HA -0.062 4.578 4.640 0.000 0.000 0.220 96 D C 1.875 178.081 176.300 -0.157 0.000 0.962 96 D CA 1.203 55.169 54.000 -0.058 0.000 0.884 96 D CB 0.026 40.886 40.800 0.100 0.000 1.023 96 D HN 0.459 nan 8.370 nan 0.000 0.484 97 R N 1.114 121.209 120.500 -0.676 0.000 2.127 97 R HA 0.017 4.357 4.340 0.000 0.000 0.238 97 R C 1.937 178.058 176.300 -0.299 0.000 1.134 97 R CA 1.538 57.164 56.100 -0.791 0.000 0.975 97 R CB -0.392 29.150 30.300 -1.263 0.000 0.865 97 R HN 0.066 nan 8.270 nan 0.000 0.447 98 A N 2.196 124.877 122.820 -0.231 0.000 1.828 98 A HA -0.172 4.148 4.320 0.000 0.000 0.215 98 A C 2.347 179.899 177.584 -0.054 0.000 1.203 98 A CA 1.481 53.449 52.037 -0.116 0.000 0.614 98 A CB -0.773 18.171 19.000 -0.093 0.000 0.844 98 A HN 0.454 nan 8.150 nan 0.000 0.445 99 R N -0.753 119.725 120.500 -0.037 0.000 2.154 99 R HA -0.188 4.152 4.340 0.000 0.000 0.248 99 R C 2.296 178.611 176.300 0.025 0.000 1.155 99 R CA 1.725 57.825 56.100 -0.000 0.000 0.979 99 R CB -0.216 30.089 30.300 0.010 0.000 0.869 99 R HN 0.462 nan 8.270 nan 0.000 0.452 100 R N -0.029 120.501 120.500 0.051 0.000 2.057 100 R HA -0.032 4.308 4.340 0.000 0.000 0.224 100 R C 2.576 178.921 176.300 0.075 0.000 1.136 100 R CA 1.456 57.610 56.100 0.090 0.000 0.968 100 R CB -0.400 30.022 30.300 0.203 0.000 0.863 100 R HN 0.379 nan 8.270 nan 0.000 0.433 101 S N 1.555 117.291 115.700 0.060 0.000 2.353 101 S HA -0.264 4.206 4.470 0.000 0.000 0.222 101 S C 1.800 176.436 174.600 0.061 0.000 1.035 101 S CA 1.749 59.984 58.200 0.058 0.000 1.025 101 S CB -0.858 62.357 63.200 0.026 0.000 0.902 101 S HN 0.441 nan 8.310 nan 0.000 0.440 102 N N 1.746 120.467 118.700 0.034 0.000 2.027 102 N HA -0.291 4.449 4.740 0.000 0.000 0.200 102 N C 1.793 177.333 175.510 0.050 0.000 1.042 102 N CA 2.058 55.129 53.050 0.035 0.000 0.871 102 N CB -0.566 37.927 38.487 0.011 0.000 1.063 102 N HN 0.627 nan 8.380 nan 0.000 0.438 103 E N -0.606 119.619 120.200 0.042 0.000 2.136 103 E HA -0.249 4.101 4.350 0.000 0.000 0.202 103 E C 1.727 178.355 176.600 0.048 0.000 1.019 103 E CA 1.461 57.885 56.400 0.040 0.000 0.819 103 E CB -0.007 29.713 29.700 0.034 0.000 0.739 103 E HN 0.465 nan 8.360 nan 0.000 0.458 104 E N -0.094 120.141 120.200 0.058 0.000 2.107 104 E HA -0.131 4.219 4.350 0.000 0.000 0.191 104 E C 1.930 178.583 176.600 0.088 0.000 0.982 104 E CA 0.486 56.918 56.400 0.054 0.000 0.809 104 E CB -0.192 29.538 29.700 0.050 0.000 0.756 104 E HN 0.163 nan 8.360 nan 0.000 0.459 105 R N 0.511 121.101 120.500 0.150 0.000 2.132 105 R HA -0.181 4.159 4.340 0.000 0.000 0.233 105 R C 2.407 178.836 176.300 0.214 0.000 1.125 105 R CA 2.280 58.541 56.100 0.268 0.000 0.914 105 R CB -0.983 29.424 30.300 0.179 0.000 0.845 105 R HN 0.254 nan 8.270 nan 0.000 0.431 106 G N 0.420 109.291 108.800 0.119 0.000 2.556 106 G HA2 -0.361 3.599 3.960 0.000 0.000 0.220 106 G HA3 -0.361 3.599 3.960 0.000 0.000 0.220 106 G C 1.278 176.218 174.900 0.066 0.000 1.156 106 G CA 1.592 46.741 45.100 0.082 0.000 0.766 106 G HN 0.391 nan 8.290 nan 0.000 0.583 107 K N -0.117 120.311 120.400 0.047 0.000 2.097 107 K HA 0.126 4.446 4.320 0.000 0.000 0.206 107 K C 2.505 179.113 176.600 0.012 0.000 1.049 107 K CA 0.683 56.984 56.287 0.022 0.000 0.933 107 K CB -0.271 32.232 32.500 0.006 0.000 0.717 107 K HN 0.264 nan 8.250 nan 0.000 0.442 108 L N 0.380 121.606 121.223 0.005 0.000 2.046 108 L HA -0.182 4.158 4.340 0.000 0.000 0.208 108 L C 2.293 179.180 176.870 0.028 0.000 1.077 108 L CA 1.019 55.830 54.840 -0.049 0.000 0.747 108 L CB -0.501 41.422 42.059 -0.227 0.000 0.896 108 L HN 0.034 nan 8.230 nan 0.000 0.432 109 V N -0.053 119.933 119.914 0.121 0.000 2.287 109 V HA -0.324 3.796 4.120 0.000 0.000 0.248 109 V C 2.818 178.950 176.094 0.064 0.000 1.053 109 V CA 2.480 64.857 62.300 0.127 0.000 1.027 109 V CB -0.703 31.206 31.823 0.144 0.000 0.646 109 V HN 0.652 nan 8.190 nan 0.000 0.447 110 T N -0.815 113.767 114.554 0.046 0.000 2.833 110 T HA -0.237 4.113 4.350 0.000 0.000 0.269 110 T C 1.951 176.661 174.700 0.016 0.000 1.054 110 T CA 1.552 63.669 62.100 0.027 0.000 1.135 110 T CB -0.290 68.591 68.868 0.021 0.000 0.869 110 T HN 0.458 nan 8.240 nan 0.000 0.466 111 R N -0.138 120.367 120.500 0.009 0.000 2.148 111 R HA 0.273 4.613 4.340 0.000 0.000 0.223 111 R C 2.400 178.700 176.300 0.000 0.000 1.088 111 R CA 1.222 57.321 56.100 -0.002 0.000 0.985 111 R CB -0.286 30.004 30.300 -0.017 0.000 0.880 111 R HN 0.464 nan 8.270 nan 0.000 0.451 112 I N 0.250 120.826 120.570 0.010 0.000 2.406 112 I HA -0.202 3.968 4.170 0.000 0.000 0.249 112 I C 2.129 178.258 176.117 0.019 0.000 1.122 112 I CA 1.027 62.337 61.300 0.016 0.000 1.431 112 I CB -0.112 37.910 38.000 0.036 0.000 1.087 112 I HN 0.168 nan 8.210 nan 0.000 0.424 113 Q N 0.247 120.061 119.800 0.024 0.000 2.096 113 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 113 Q C 2.178 178.185 176.000 0.011 0.000 0.982 113 Q CA 2.253 58.067 55.803 0.019 0.000 0.850 113 Q CB -0.299 28.451 28.738 0.020 0.000 0.901 113 Q HN 0.451 nan 8.270 nan 0.000 0.422 114 T N 0.671 115.231 114.554 0.009 0.000 2.737 114 T HA -0.236 4.114 4.350 0.000 0.000 0.269 114 T C 1.785 176.487 174.700 0.003 0.000 1.040 114 T CA 1.357 63.460 62.100 0.004 0.000 1.142 114 T CB -0.270 68.599 68.868 0.002 0.000 0.861 114 T HN 0.438 nan 8.240 nan 0.000 0.456 115 A N 0.682 123.504 122.820 0.003 0.000 1.872 115 A HA 0.035 4.355 4.320 0.000 0.000 0.214 115 A C 2.584 180.170 177.584 0.003 0.000 1.187 115 A CA 1.022 53.059 52.037 0.001 0.000 0.614 115 A CB -0.943 18.057 19.000 -0.000 0.000 0.826 115 A HN 0.326 nan 8.150 nan 0.000 0.442 116 V N 0.632 120.549 119.914 0.006 0.000 2.282 116 V HA -0.331 3.789 4.120 0.000 0.000 0.249 116 V C 2.601 178.697 176.094 0.003 0.000 1.057 116 V CA 2.583 64.886 62.300 0.005 0.000 1.032 116 V CB -0.639 31.189 31.823 0.009 0.000 0.645 116 V HN 0.708 nan 8.190 nan 0.000 0.447 117 K N -0.310 120.092 120.400 0.003 0.000 2.097 117 K HA -0.175 4.145 4.320 0.000 0.000 0.205 117 K C 2.481 179.081 176.600 0.001 0.000 1.050 117 K CA 1.622 57.910 56.287 0.002 0.000 0.938 117 K CB -0.253 32.249 32.500 0.003 0.000 0.718 117 K HN 0.445 nan 8.250 nan 0.000 0.442 118 S N 0.070 115.770 115.700 0.000 0.000 2.356 118 S HA -0.099 4.372 4.470 0.000 0.000 0.223 118 S C 1.928 176.527 174.600 -0.001 0.000 1.032 118 S CA 1.414 59.614 58.200 -0.001 0.000 1.005 118 S CB -0.230 62.969 63.200 -0.001 0.000 0.867 118 S HN 0.195 nan 8.310 nan 0.000 0.449 119 V N 2.195 122.108 119.914 -0.001 0.000 2.427 119 V HA -0.040 4.080 4.120 0.000 0.000 0.248 119 V C 2.950 179.043 176.094 -0.002 0.000 1.051 119 V CA 1.585 63.883 62.300 -0.002 0.000 1.048 119 V CB -1.414 30.408 31.823 -0.002 0.000 0.666 119 V HN 0.633 nan 8.190 nan 0.000 0.456 120 A N 0.796 123.615 122.820 -0.002 0.000 1.873 120 A HA -0.244 4.076 4.320 0.000 0.000 0.215 120 A C 2.041 179.623 177.584 -0.002 0.000 1.186 120 A CA 2.205 54.241 52.037 -0.002 0.000 0.616 120 A CB -0.827 18.172 19.000 -0.001 0.000 0.823 120 A HN 0.674 nan 8.150 nan 0.000 0.442 121 N N -0.002 118.698 118.700 -0.001 0.000 2.166 121 N HA -0.144 4.596 4.740 0.000 0.000 0.186 121 N C 1.891 177.399 175.510 -0.002 0.000 1.019 121 N CA 1.361 54.410 53.050 -0.001 0.000 0.856 121 N CB -0.157 38.329 38.487 -0.001 0.000 0.993 121 N HN 0.536 nan 8.380 nan 0.000 0.426 122 S N 0.454 116.153 115.700 -0.002 0.000 2.474 122 S HA -0.078 4.392 4.470 0.000 0.000 0.235 122 S C 1.371 175.969 174.600 -0.003 0.000 0.997 122 S CA 0.941 59.140 58.200 -0.002 0.000 0.949 122 S CB 0.067 63.265 63.200 -0.002 0.000 0.766 122 S HN 0.303 nan 8.310 nan 0.000 0.517 123 Q N 0.088 119.887 119.800 -0.003 0.000 2.172 123 Q HA 0.191 4.531 4.340 0.000 0.000 0.217 123 Q C -0.804 175.193 176.000 -0.004 0.000 0.832 123 Q CA 0.008 55.809 55.803 -0.004 0.000 1.010 123 Q CB 0.641 29.376 28.738 -0.005 0.000 1.133 123 Q HN 0.435 nan 8.270 nan 0.000 0.489 124 D N 0.170 120.568 120.400 -0.003 0.000 2.945 124 D HA -0.203 4.437 4.640 0.000 0.000 0.225 124 D C -0.397 175.901 176.300 -0.003 0.000 1.158 124 D CA 0.884 54.882 54.000 -0.003 0.000 0.805 124 D CB -1.490 39.308 40.800 -0.002 0.000 1.098 124 D HN 0.402 nan 8.370 nan 0.000 0.426 125 I N 1.142 121.710 120.570 -0.004 0.000 2.474 125 I HA 0.010 4.180 4.170 0.000 0.000 0.287 125 I C 1.533 177.648 176.117 -0.003 0.000 1.048 125 I CA -0.063 61.235 61.300 -0.004 0.000 1.383 125 I CB 0.813 38.810 38.000 -0.005 0.000 1.412 125 I HN -0.183 nan 8.210 nan 0.000 0.531 126 D N 5.785 126.183 120.400 -0.003 0.000 2.355 126 D HA 0.208 4.848 4.640 0.000 0.000 0.206 126 D C 0.123 176.422 176.300 -0.002 0.000 1.010 126 D CA 0.778 54.777 54.000 -0.002 0.000 0.875 126 D CB 1.167 41.966 40.800 -0.002 0.000 0.966 126 D HN 0.238 nan 8.370 nan 0.000 0.512 127 L N 0.739 121.961 121.223 -0.003 0.000 2.505 127 L HA 0.310 4.650 4.340 0.000 0.000 0.259 127 L C -1.842 175.026 176.870 -0.004 0.000 0.952 127 L CA -0.603 54.235 54.840 -0.003 0.000 0.840 127 L CB 2.912 44.969 42.059 -0.003 0.000 1.358 127 L HN -0.381 nan 8.230 nan 0.000 0.409 128 V N 4.649 124.561 119.914 -0.003 0.000 2.380 128 V HA 0.327 4.448 4.120 0.000 0.000 0.286 128 V C -0.029 176.063 176.094 -0.003 0.000 1.015 128 V CA -0.556 61.742 62.300 -0.004 0.000 0.834 128 V CB 1.816 33.638 31.823 -0.002 0.000 1.009 128 V HN 0.441 nan 8.190 nan 0.000 0.428 129 V N 3.455 123.366 119.914 -0.006 0.000 2.649 129 V HA 0.223 4.343 4.120 0.000 0.000 0.292 129 V C 0.598 176.689 176.094 -0.004 0.000 1.055 129 V CA -0.443 61.854 62.300 -0.004 0.000 1.023 129 V CB 1.485 33.304 31.823 -0.005 0.000 0.992 129 V HN 0.782 nan 8.190 nan 0.000 0.480 130 D N 2.886 123.285 120.400 -0.002 0.000 2.417 130 D HA 0.143 4.783 4.640 0.000 0.000 0.250 130 D C 1.041 177.340 176.300 -0.003 0.000 1.166 130 D CA 0.493 54.493 54.000 -0.001 0.000 0.881 130 D CB 1.789 42.588 40.800 -0.001 0.000 1.164 130 D HN 0.698 nan 8.370 nan 0.000 0.467 131 A N 4.398 127.217 122.820 -0.003 0.000 1.986 131 A HA -0.293 4.027 4.320 0.000 0.000 0.220 131 A C 1.689 179.272 177.584 -0.001 0.000 1.171 131 A CA 2.088 54.122 52.037 -0.005 0.000 0.640 131 A CB -0.683 18.314 19.000 -0.005 0.000 0.811 131 A HN 0.847 nan 8.150 nan 0.000 0.451 132 N N -0.518 118.181 118.700 -0.001 0.000 2.520 132 N HA 0.166 4.906 4.740 0.000 0.000 0.185 132 N C 1.133 176.643 175.510 -0.000 0.000 1.068 132 N CA 1.005 54.054 53.050 -0.001 0.000 0.911 132 N CB -0.147 38.336 38.487 -0.007 0.000 0.961 132 N HN 0.342 nan 8.380 nan 0.000 0.446 133 A N 0.075 122.895 122.820 0.000 0.000 2.345 133 A HA 0.330 4.650 4.320 0.000 0.000 0.225 133 A C 0.066 177.655 177.584 0.008 0.000 1.243 133 A CA -0.221 51.817 52.037 0.003 0.000 0.875 133 A CB 0.365 19.365 19.000 0.001 0.000 0.929 133 A HN 0.147 nan 8.150 nan 0.000 0.502 134 V N -0.049 119.870 119.914 0.009 0.000 2.444 134 V HA 0.486 4.607 4.120 0.000 0.000 0.294 134 V C 0.997 177.109 176.094 0.030 0.000 1.022 134 V CA 0.083 62.392 62.300 0.015 0.000 0.850 134 V CB 1.201 33.024 31.823 -0.001 0.000 0.992 134 V HN 0.359 nan 8.190 nan 0.000 0.426 135 A N 4.540 127.392 122.820 0.054 0.000 2.030 135 A HA 0.252 4.572 4.320 0.000 0.000 0.215 135 A C 0.303 177.985 177.584 0.164 0.000 1.164 135 A CA 0.916 53.001 52.037 0.081 0.000 0.697 135 A CB 0.156 19.197 19.000 0.068 0.000 0.827 135 A HN 0.806 nan 8.150 nan 0.000 0.457 136 Y N 0.433 120.734 120.300 0.000 0.000 2.552 136 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 136 Y C -1.954 173.946 175.900 0.001 0.000 1.094 136 Y CA -1.835 56.265 58.100 0.001 0.000 1.028 136 Y CB 1.339 39.800 38.460 0.001 0.000 1.321 136 Y HN 0.294 nan 8.280 nan 0.000 0.456 137 N N 2.665 120.834 118.700 -0.884 0.000 2.397 137 N HA 0.352 5.092 4.740 0.000 0.000 0.291 137 N C -1.346 173.674 175.510 -0.817 0.000 1.065 137 N CA -0.526 52.139 53.050 -0.641 0.000 0.884 137 N CB 1.926 40.238 38.487 -0.292 0.000 1.551 137 N HN 0.633 nan 8.380 nan 0.000 0.487 138 S N 1.325 116.767 115.700 -0.431 0.000 2.608 138 S HA 0.134 4.604 4.470 0.000 0.000 0.261 138 S C 1.145 175.660 174.600 -0.142 0.000 1.314 138 S CA -0.335 57.739 58.200 -0.209 0.000 0.992 138 S CB 0.672 63.862 63.200 -0.015 0.000 0.935 138 S HN 0.548 nan 8.310 nan 0.000 0.564 139 S N 0.812 116.468 115.700 -0.074 0.000 2.441 139 S HA -0.124 4.346 4.470 0.000 0.000 0.242 139 S C 0.878 175.455 174.600 -0.038 0.000 1.018 139 S CA 1.491 59.663 58.200 -0.047 0.000 0.988 139 S CB -0.614 62.575 63.200 -0.018 0.000 0.778 139 S HN 0.752 nan 8.310 nan 0.000 0.498 140 D N 0.514 120.896 120.400 -0.031 0.000 2.363 140 D HA 0.059 4.700 4.640 0.000 0.000 0.220 140 D C -0.028 176.254 176.300 -0.030 0.000 0.994 140 D CA 0.375 54.362 54.000 -0.021 0.000 0.890 140 D CB 0.139 40.934 40.800 -0.008 0.000 0.906 140 D HN 0.186 nan 8.370 nan 0.000 0.530 141 V N 1.577 121.460 119.914 -0.052 0.000 2.250 141 V HA 0.095 4.215 4.120 0.000 0.000 0.268 141 V C 0.265 176.321 176.094 -0.062 0.000 1.043 141 V CA -1.041 61.225 62.300 -0.056 0.000 0.814 141 V CB 1.145 32.925 31.823 -0.072 0.000 1.072 141 V HN -0.112 nan 8.190 nan 0.000 0.451 142 K N 2.573 122.947 120.400 -0.043 0.000 2.295 142 K HA 0.126 4.446 4.320 0.000 0.000 0.270 142 K C -0.053 176.524 176.600 -0.038 0.000 1.011 142 K CA -0.324 55.940 56.287 -0.039 0.000 0.953 142 K CB 0.710 33.194 32.500 -0.025 0.000 0.956 142 K HN 0.554 nan 8.250 nan 0.000 0.477 143 D N 4.519 124.896 120.400 -0.037 0.000 2.316 143 D HA 0.081 4.721 4.640 0.000 0.000 0.245 143 D C 0.641 176.930 176.300 -0.018 0.000 1.171 143 D CA -0.361 53.621 54.000 -0.029 0.000 0.856 143 D CB 0.588 41.369 40.800 -0.030 0.000 1.090 143 D HN 0.571 nan 8.370 nan 0.000 0.476 144 I N 0.536 121.098 120.570 -0.013 0.000 3.956 144 I HA 0.059 4.229 4.170 0.000 0.000 0.333 144 I C 1.591 177.705 176.117 -0.005 0.000 1.302 144 I CA -0.459 60.836 61.300 -0.009 0.000 1.122 144 I CB -0.068 37.927 38.000 -0.007 0.000 1.013 144 I HN 0.096 nan 8.210 nan 0.000 0.405 145 T N 2.281 116.833 114.554 -0.003 0.000 2.602 145 T HA -0.370 3.980 4.350 0.000 0.000 0.264 145 T C 2.111 176.811 174.700 0.001 0.000 1.085 145 T CA 2.736 64.837 62.100 0.002 0.000 1.164 145 T CB -0.388 68.482 68.868 0.003 0.000 0.860 145 T HN 0.657 nan 8.240 nan 0.000 0.442 146 A N 1.578 124.397 122.820 -0.001 0.000 1.898 146 A HA -0.110 4.211 4.320 0.000 0.000 0.216 146 A C 2.117 179.700 177.584 -0.003 0.000 1.181 146 A CA 1.786 53.822 52.037 -0.002 0.000 0.620 146 A CB -0.604 18.394 19.000 -0.003 0.000 0.819 146 A HN 0.430 nan 8.150 nan 0.000 0.442 147 D N -0.024 120.373 120.400 -0.003 0.000 2.097 147 D HA -0.117 4.523 4.640 0.000 0.000 0.195 147 D C 2.071 178.369 176.300 -0.003 0.000 0.989 147 D CA 1.491 55.489 54.000 -0.004 0.000 0.827 147 D CB -0.643 40.154 40.800 -0.004 0.000 0.966 147 D HN 0.210 nan 8.370 nan 0.000 0.456 148 V N 1.083 120.997 119.914 -0.002 0.000 2.255 148 V HA -0.228 3.892 4.120 0.000 0.000 0.247 148 V C 2.521 178.614 176.094 -0.002 0.000 1.051 148 V CA 1.200 63.500 62.300 -0.000 0.000 1.018 148 V CB -0.573 31.252 31.823 0.003 0.000 0.641 148 V HN 0.133 nan 8.190 nan 0.000 0.445 149 L N 0.187 121.409 121.223 -0.001 0.000 2.043 149 L HA -0.234 4.106 4.340 0.000 0.000 0.212 149 L C 2.351 179.216 176.870 -0.008 0.000 1.075 149 L CA 2.065 56.902 54.840 -0.005 0.000 0.752 149 L CB -0.697 41.359 42.059 -0.004 0.000 0.891 149 L HN 0.221 nan 8.230 nan 0.000 0.432 150 K N -1.453 118.944 120.400 -0.006 0.000 2.283 150 K HA -0.112 4.209 4.320 0.000 0.000 0.202 150 K C 1.828 178.424 176.600 -0.008 0.000 1.048 150 K CA 0.935 57.218 56.287 -0.007 0.000 0.948 150 K CB 0.099 32.595 32.500 -0.006 0.000 0.742 150 K HN 0.395 nan 8.250 nan 0.000 0.458 151 Q N -0.077 119.719 119.800 -0.007 0.000 2.384 151 Q HA 0.067 4.407 4.340 0.000 0.000 0.207 151 Q C 0.071 176.066 176.000 -0.009 0.000 0.904 151 Q CA 0.153 55.952 55.803 -0.007 0.000 0.933 151 Q CB 0.385 29.120 28.738 -0.005 0.000 1.077 151 Q HN 0.022 nan 8.270 nan 0.000 0.522 152 V N 2.539 122.447 119.914 -0.011 0.000 2.644 152 V HA -0.122 3.999 4.120 0.000 0.000 0.305 152 V C 0.625 176.709 176.094 -0.017 0.000 1.053 152 V CA 0.714 63.005 62.300 -0.015 0.000 1.186 152 V CB 0.106 31.916 31.823 -0.021 0.000 0.895 152 V HN 0.061 nan 8.190 nan 0.000 0.490 153 K N 0.000 120.390 120.400 -0.016 0.000 2.780 153 K HA 0.000 4.320 4.320 0.000 0.000 0.191 153 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 153 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543