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 1b4f_1_H DATA FIRST_RESID 5 DATA SEQUENCE RPDYTSFNTV DEWLEAIKMG QYKESFANAG FTSFDVVSQM MMEDILRVGV DATA SEQUENCE TLAGHQKKIL NSIQVMRAQM NQIQSV 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 5 R HA 0.000 nan 4.340 nan 0.000 0.000 5 R C 0.000 176.310 176.300 0.016 0.000 0.000 5 R CA 0.000 56.103 56.100 0.005 0.000 0.000 5 R CB 0.000 30.302 30.300 0.004 0.000 0.000 6 P HA 0.102 nan 4.420 nan 0.000 0.270 6 P C -0.386 176.947 177.300 0.055 0.000 1.223 6 P CA -0.050 63.071 63.100 0.036 0.000 0.785 6 P CB 0.569 32.296 31.700 0.044 0.000 0.923 7 D N 0.273 120.704 120.400 0.051 0.000 2.399 7 D HA 0.037 4.677 4.640 0.000 0.000 0.241 7 D C -0.664 175.714 176.300 0.131 0.000 1.133 7 D CA 0.695 54.731 54.000 0.061 0.000 0.890 7 D CB 0.311 41.121 40.800 0.016 0.000 1.201 7 D HN 0.301 nan 8.370 nan 0.000 0.432 8 Y N 0.240 120.521 120.300 -0.031 0.000 2.322 8 Y HA 0.233 4.783 4.550 0.000 0.000 0.324 8 Y C 0.388 176.252 175.900 -0.060 0.000 1.027 8 Y CA -0.474 57.606 58.100 -0.034 0.000 1.179 8 Y CB 1.465 39.919 38.460 -0.010 0.000 1.136 8 Y HN 0.326 nan 8.280 nan 0.000 0.449 9 T N -0.421 113.895 114.554 -0.397 0.000 3.087 9 T HA 0.402 4.752 4.350 0.000 0.000 0.283 9 T C -0.287 174.121 174.700 -0.486 0.000 0.956 9 T CA 0.436 62.319 62.100 -0.363 0.000 0.894 9 T CB -0.320 68.416 68.868 -0.220 0.000 1.160 9 T HN 0.628 nan 8.240 nan 0.000 0.532 10 S N -0.421 114.863 115.700 -0.693 0.000 2.595 10 S HA 0.592 5.062 4.470 0.000 0.000 0.270 10 S C -0.338 173.935 174.600 -0.544 0.000 1.145 10 S CA -0.868 56.991 58.200 -0.568 0.000 0.825 10 S CB 0.222 63.327 63.200 -0.159 0.000 1.107 10 S HN -0.113 nan 8.310 nan 0.000 0.461 11 F N 1.623 121.515 119.950 -0.096 0.000 2.259 11 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 11 F C 1.197 177.044 175.800 0.079 0.000 1.088 11 F CA 0.350 58.361 58.000 0.018 0.000 1.358 11 F CB -0.669 38.370 39.000 0.065 0.000 1.040 11 F HN 0.541 nan 8.300 nan 0.000 0.505 12 N N -1.457 117.421 118.700 0.297 0.000 2.404 12 N HA 0.376 5.116 4.740 0.000 0.000 0.297 12 N C -0.543 175.081 175.510 0.190 0.000 1.163 12 N CA -0.476 52.744 53.050 0.283 0.000 0.864 12 N CB 1.435 40.137 38.487 0.359 0.000 1.247 12 N HN -0.230 nan 8.380 nan 0.000 0.510 13 T N 0.173 114.803 114.554 0.127 0.000 2.929 13 T HA 0.172 4.522 4.350 0.000 0.000 0.284 13 T C 1.466 176.124 174.700 -0.070 0.000 1.014 13 T CA -0.629 61.445 62.100 -0.043 0.000 1.051 13 T CB 1.502 70.385 68.868 0.026 0.000 1.028 13 T HN 0.158 nan 8.240 nan 0.000 0.485 14 V N 2.443 122.183 119.914 -0.290 0.000 2.332 14 V HA -0.152 3.968 4.120 0.000 0.000 0.248 14 V C 2.114 178.313 176.094 0.174 0.000 1.055 14 V CA 1.845 64.105 62.300 -0.066 0.000 1.038 14 V CB -0.431 31.351 31.823 -0.068 0.000 0.651 14 V HN 0.799 nan 8.190 nan 0.000 0.450 15 D N -0.142 120.297 120.400 0.065 0.000 2.149 15 D HA -0.170 4.470 4.640 0.000 0.000 0.198 15 D C 2.227 178.560 176.300 0.055 0.000 0.990 15 D CA 1.304 55.328 54.000 0.039 0.000 0.839 15 D CB -0.178 40.637 40.800 0.025 0.000 0.948 15 D HN 0.564 nan 8.370 nan 0.000 0.460 16 E N -0.587 119.681 120.200 0.113 0.000 2.150 16 E HA -0.134 4.216 4.350 0.000 0.000 0.193 16 E C 1.789 178.496 176.600 0.179 0.000 0.985 16 E CA 0.554 57.029 56.400 0.126 0.000 0.814 16 E CB -0.128 29.661 29.700 0.148 0.000 0.752 16 E HN 0.402 nan 8.360 nan 0.000 0.466 17 W N 1.291 122.657 121.300 0.110 0.000 2.379 17 W HA -0.139 4.521 4.660 -0.000 0.000 0.307 17 W C 1.445 177.972 176.519 0.014 0.000 1.200 17 W CA 1.168 58.583 57.345 0.117 0.000 1.297 17 W CB -0.385 29.262 29.460 0.311 0.000 1.140 17 W HN -0.051 nan 8.180 nan 0.000 0.507 18 L N 0.823 121.842 121.223 -0.339 0.000 2.083 18 L HA -0.211 4.129 4.340 0.000 0.000 0.209 18 L C 2.732 179.371 176.870 -0.385 0.000 1.083 18 L CA 1.533 55.968 54.840 -0.675 0.000 0.752 18 L CB -0.895 40.829 42.059 -0.559 0.000 0.899 18 L HN -0.033 nan 8.230 nan 0.000 0.433 19 E N 0.248 120.329 120.200 -0.198 0.000 2.077 19 E HA -0.192 4.158 4.350 0.000 0.000 0.193 19 E C 2.329 178.852 176.600 -0.128 0.000 0.989 19 E CA 1.409 57.728 56.400 -0.136 0.000 0.800 19 E CB -0.238 29.422 29.700 -0.066 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.452 20 A N 1.561 124.321 122.820 -0.101 0.000 2.019 20 A HA -0.123 4.197 4.320 0.000 0.000 0.219 20 A C 2.148 179.662 177.584 -0.116 0.000 1.164 20 A CA 1.223 53.219 52.037 -0.068 0.000 0.644 20 A CB -0.691 18.313 19.000 0.007 0.000 0.805 20 A HN 0.382 nan 8.150 nan 0.000 0.449 21 I N -6.135 114.292 120.570 -0.238 0.000 3.861 21 I HA 0.242 4.412 4.170 0.000 0.000 0.329 21 I C 0.103 176.091 176.117 -0.214 0.000 1.321 21 I CA -0.073 61.091 61.300 -0.227 0.000 1.126 21 I CB 0.147 37.951 38.000 -0.327 0.000 1.018 21 I HN -0.006 nan 8.210 nan 0.000 0.407 22 K N 1.359 121.639 120.400 -0.201 0.000 3.192 22 K HA -0.119 4.201 4.320 0.000 0.000 0.278 22 K C 0.217 176.682 176.600 -0.224 0.000 1.164 22 K CA 0.704 56.885 56.287 -0.177 0.000 0.816 22 K CB -1.203 31.222 32.500 -0.124 0.000 1.256 22 K HN 0.488 nan 8.250 nan 0.000 0.497 23 M N -0.835 118.600 119.600 -0.275 0.000 2.778 23 M HA 0.089 4.569 4.480 0.000 0.000 0.359 23 M C 1.670 177.830 176.300 -0.233 0.000 1.216 23 M CA 0.414 55.573 55.300 -0.236 0.000 0.935 23 M CB 0.398 32.867 32.600 -0.218 0.000 1.330 23 M HN 0.232 nan 8.290 nan 0.000 0.516 24 G N 1.545 110.202 108.800 -0.238 0.000 2.485 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.221 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.221 24 G C 1.345 176.118 174.900 -0.211 0.000 1.115 24 G CA 0.678 45.660 45.100 -0.196 0.000 0.751 24 G HN 0.647 nan 8.290 nan 0.000 0.567 25 Q N -0.271 119.326 119.800 -0.338 0.000 2.500 25 Q HA -0.064 4.276 4.340 0.000 0.000 0.213 25 Q C 1.022 176.752 176.000 -0.450 0.000 0.974 25 Q CA 0.778 56.338 55.803 -0.406 0.000 0.918 25 Q CB -0.379 28.051 28.738 -0.514 0.000 0.980 25 Q HN 0.597 nan 8.270 nan 0.000 0.505 26 Y N 0.951 121.232 120.300 -0.033 0.000 2.458 26 Y HA 0.278 4.828 4.550 -0.000 0.000 0.256 26 Y C 1.797 177.774 175.900 0.128 0.000 1.159 26 Y CA -0.564 57.590 58.100 0.089 0.000 1.261 26 Y CB 0.416 38.970 38.460 0.156 0.000 1.119 26 Y HN 0.013 nan 8.280 nan 0.000 0.524 27 K N 0.660 121.112 120.400 0.087 0.000 2.044 27 K HA -0.280 4.040 4.320 0.000 0.000 0.210 27 K C 1.919 178.623 176.600 0.174 0.000 1.049 27 K CA 2.069 58.406 56.287 0.084 0.000 0.927 27 K CB -0.034 32.474 32.500 0.012 0.000 0.713 27 K HN 0.407 nan 8.250 nan 0.000 0.443 28 E N 0.473 120.758 120.200 0.142 0.000 2.072 28 E HA -0.117 4.233 4.350 0.000 0.000 0.190 28 E C 1.861 178.579 176.600 0.197 0.000 0.982 28 E CA 1.056 57.540 56.400 0.139 0.000 0.803 28 E CB 0.174 29.927 29.700 0.087 0.000 0.755 28 E HN 0.110 nan 8.360 nan 0.000 0.453 29 S N 0.044 115.898 115.700 0.256 0.000 2.382 29 S HA -0.122 4.348 4.470 0.000 0.000 0.228 29 S C 1.498 176.278 174.600 0.301 0.000 1.027 29 S CA 0.929 59.286 58.200 0.262 0.000 0.991 29 S CB -0.306 63.082 63.200 0.313 0.000 0.823 29 S HN 0.266 nan 8.310 nan 0.000 0.469 30 F N 1.857 121.924 119.950 0.195 0.000 2.113 30 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 30 F C 2.538 178.475 175.800 0.229 0.000 1.103 30 F CA 0.643 58.796 58.000 0.255 0.000 1.248 30 F CB -0.996 38.158 39.000 0.255 0.000 0.999 30 F HN 0.162 nan 8.300 nan 0.000 0.475 31 A N 0.239 123.267 122.820 0.347 0.000 1.858 31 A HA -0.242 4.078 4.320 0.000 0.000 0.216 31 A C 2.023 179.680 177.584 0.122 0.000 1.190 31 A CA 2.115 54.266 52.037 0.191 0.000 0.617 31 A CB -1.244 17.838 19.000 0.137 0.000 0.827 31 A HN 0.507 nan 8.150 nan 0.000 0.443 32 N N 0.045 118.818 118.700 0.123 0.000 2.137 32 N HA -0.115 4.625 4.740 0.000 0.000 0.190 32 N C 1.509 177.049 175.510 0.051 0.000 1.017 32 N CA 0.936 54.032 53.050 0.076 0.000 0.859 32 N CB -0.213 38.321 38.487 0.079 0.000 1.002 32 N HN 0.509 nan 8.380 nan 0.000 0.428 33 A N 0.192 123.063 122.820 0.086 0.000 2.278 33 A HA 0.368 4.688 4.320 0.000 0.000 0.212 33 A C 1.512 178.982 177.584 -0.191 0.000 1.213 33 A CA 0.604 52.664 52.037 0.038 0.000 0.840 33 A CB -0.253 18.875 19.000 0.213 0.000 0.866 33 A HN 0.354 nan 8.150 nan 0.000 0.489 34 G N -1.717 106.993 108.800 -0.150 0.000 2.159 34 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 34 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 34 G C -0.019 174.649 174.900 -0.387 0.000 0.977 34 G CA 0.173 45.109 45.100 -0.275 0.000 0.652 34 G HN 0.407 nan 8.290 nan 0.000 0.531 35 F N 2.455 122.428 119.950 0.038 0.000 2.605 35 F HA 0.435 4.962 4.527 0.000 0.000 0.352 35 F C 1.735 177.623 175.800 0.146 0.000 1.236 35 F CA 0.558 58.608 58.000 0.083 0.000 1.267 35 F CB 0.605 39.645 39.000 0.067 0.000 1.632 35 F HN 0.136 nan 8.300 nan 0.000 0.639 36 T N -3.422 111.190 114.554 0.095 0.000 3.054 36 T HA 0.222 4.572 4.350 0.000 0.000 0.255 36 T C 0.444 175.094 174.700 -0.084 0.000 1.035 36 T CA 0.068 62.187 62.100 0.032 0.000 0.941 36 T CB -0.100 68.762 68.868 -0.011 0.000 1.026 36 T HN 0.294 nan 8.240 nan 0.000 0.533 37 S N -0.410 115.231 115.700 -0.099 0.000 2.569 37 S HA 0.643 5.114 4.470 0.000 0.000 0.280 37 S C -0.041 174.444 174.600 -0.191 0.000 1.111 37 S CA -0.827 57.238 58.200 -0.225 0.000 0.887 37 S CB 0.869 63.987 63.200 -0.138 0.000 1.095 37 S HN -0.099 nan 8.310 nan 0.000 0.476 38 F N 1.374 121.249 119.950 -0.125 0.000 2.269 38 F HA 0.038 4.565 4.527 0.000 0.000 0.301 38 F C 2.204 177.922 175.800 -0.136 0.000 1.082 38 F CA 1.160 59.042 58.000 -0.198 0.000 1.360 38 F CB -0.759 38.095 39.000 -0.242 0.000 1.041 38 F HN 0.811 nan 8.300 nan 0.000 0.512 39 D N 0.006 120.439 120.400 0.054 0.000 2.117 39 D HA -0.171 4.469 4.640 0.000 0.000 0.197 39 D C 2.320 178.642 176.300 0.037 0.000 0.987 39 D CA 1.309 55.322 54.000 0.022 0.000 0.829 39 D CB -0.210 40.583 40.800 -0.013 0.000 0.961 39 D HN 0.117 nan 8.370 nan 0.000 0.460 40 V N -0.619 119.328 119.914 0.055 0.000 2.649 40 V HA -0.035 4.085 4.120 0.000 0.000 0.248 40 V C 2.179 178.397 176.094 0.207 0.000 1.054 40 V CA 1.030 63.400 62.300 0.116 0.000 1.073 40 V CB -0.016 31.858 31.823 0.086 0.000 0.699 40 V HN 0.158 nan 8.190 nan 0.000 0.463 41 V N 1.526 121.546 119.914 0.177 0.000 2.427 41 V HA -0.170 3.950 4.120 0.000 0.000 0.248 41 V C 2.844 178.960 176.094 0.038 0.000 1.051 41 V CA 2.283 64.670 62.300 0.144 0.000 1.048 41 V CB -0.547 31.302 31.823 0.043 0.000 0.666 41 V HN 0.835 nan 8.190 nan 0.000 0.456 42 S N -0.313 115.393 115.700 0.011 0.000 2.474 42 S HA -0.200 4.270 4.470 0.000 0.000 0.235 42 S C 1.640 176.242 174.600 0.003 0.000 0.997 42 S CA 1.102 59.288 58.200 -0.023 0.000 0.949 42 S CB -0.324 62.853 63.200 -0.039 0.000 0.766 42 S HN 0.742 nan 8.310 nan 0.000 0.517 43 Q N 0.105 119.925 119.800 0.033 0.000 2.319 43 Q HA 0.347 4.687 4.340 0.000 0.000 0.202 43 Q C -0.061 175.958 176.000 0.033 0.000 0.896 43 Q CA -0.144 55.680 55.803 0.035 0.000 0.942 43 Q CB 0.013 28.782 28.738 0.052 0.000 1.083 43 Q HN 0.607 nan 8.270 nan 0.000 0.510 44 M N 0.922 120.531 119.600 0.015 0.000 2.245 44 M HA 0.139 4.619 4.480 0.000 0.000 0.344 44 M C -0.159 176.113 176.300 -0.047 0.000 1.170 44 M CA 0.426 55.691 55.300 -0.058 0.000 1.135 44 M CB 0.513 32.992 32.600 -0.202 0.000 1.574 44 M HN 0.097 nan 8.290 nan 0.000 0.452 45 M N 1.502 121.066 119.600 -0.059 0.000 2.852 45 M HA 0.332 4.812 4.480 0.000 0.000 0.301 45 M C 0.741 177.002 176.300 -0.065 0.000 1.229 45 M CA -0.443 54.832 55.300 -0.041 0.000 0.832 45 M CB 1.388 33.974 32.600 -0.022 0.000 1.726 45 M HN 0.785 nan 8.290 nan 0.000 0.497 46 M N 0.692 120.265 119.600 -0.045 0.000 2.195 46 M HA -0.160 4.320 4.480 0.000 0.000 0.260 46 M C 1.177 177.437 176.300 -0.067 0.000 1.066 46 M CA 2.144 57.413 55.300 -0.052 0.000 1.089 46 M CB -0.350 32.230 32.600 -0.032 0.000 1.377 46 M HN 0.737 nan 8.290 nan 0.000 0.411 47 E N -0.160 120.008 120.200 -0.053 0.000 2.110 47 E HA -0.199 4.151 4.350 0.000 0.000 0.193 47 E C 1.594 178.150 176.600 -0.073 0.000 0.988 47 E CA 1.408 57.780 56.400 -0.048 0.000 0.804 47 E CB -0.307 29.378 29.700 -0.024 0.000 0.745 47 E HN 0.667 nan 8.360 nan 0.000 0.458 48 D N 0.662 120.993 120.400 -0.115 0.000 2.137 48 D HA -0.076 4.564 4.640 0.000 0.000 0.202 48 D C 2.103 178.200 176.300 -0.338 0.000 0.970 48 D CA 0.702 54.578 54.000 -0.207 0.000 0.837 48 D CB -0.025 40.592 40.800 -0.305 0.000 0.981 48 D HN 0.190 nan 8.370 nan 0.000 0.475 49 I N 1.090 121.482 120.570 -0.297 0.000 2.286 49 I HA -0.236 3.934 4.170 0.000 0.000 0.248 49 I C 2.479 178.465 176.117 -0.218 0.000 1.115 49 I CA 0.691 61.813 61.300 -0.297 0.000 1.392 49 I CB -0.084 37.812 38.000 -0.175 0.000 1.065 49 I HN -0.047 nan 8.210 nan 0.000 0.418 50 L N 0.091 121.229 121.223 -0.141 0.000 2.046 50 L HA -0.219 4.121 4.340 0.000 0.000 0.208 50 L C 2.736 179.559 176.870 -0.078 0.000 1.077 50 L CA 1.297 56.083 54.840 -0.090 0.000 0.747 50 L CB -0.563 41.462 42.059 -0.057 0.000 0.896 50 L HN 0.203 nan 8.230 nan 0.000 0.432 51 R N -0.124 120.328 120.500 -0.080 0.000 2.105 51 R HA -0.143 4.197 4.340 0.000 0.000 0.239 51 R C 2.105 178.380 176.300 -0.042 0.000 1.135 51 R CA 1.239 57.317 56.100 -0.037 0.000 0.967 51 R CB -0.153 30.147 30.300 0.001 0.000 0.861 51 R HN 0.135 nan 8.270 nan 0.000 0.442 52 V N -0.479 119.354 119.914 -0.135 0.000 2.809 52 V HA 0.023 4.143 4.120 0.000 0.000 0.256 52 V C 1.443 177.506 176.094 -0.052 0.000 1.080 52 V CA 1.671 63.880 62.300 -0.151 0.000 1.102 52 V CB 0.261 31.793 31.823 -0.486 0.000 0.705 52 V HN 0.786 nan 8.190 nan 0.000 0.475 53 G N -0.720 108.046 108.800 -0.056 0.000 2.175 53 G HA2 -0.179 3.781 3.960 0.000 0.000 0.182 53 G HA3 -0.179 3.781 3.960 0.000 0.000 0.182 53 G C 0.082 174.985 174.900 0.005 0.000 1.003 53 G CA -0.090 45.022 45.100 0.019 0.000 0.666 53 G HN 0.357 nan 8.290 nan 0.000 0.506 54 V N 2.798 122.626 119.914 -0.144 0.000 2.356 54 V HA 0.436 4.556 4.120 0.000 0.000 0.258 54 V C 1.649 177.691 176.094 -0.087 0.000 1.065 54 V CA 0.978 63.129 62.300 -0.248 0.000 0.935 54 V CB 0.463 32.021 31.823 -0.443 0.000 1.061 54 V HN 0.617 nan 8.190 nan 0.000 0.484 55 T N 2.129 116.682 114.554 -0.002 0.000 3.040 55 T HA 0.268 4.618 4.350 0.000 0.000 0.252 55 T C 0.580 175.265 174.700 -0.025 0.000 1.064 55 T CA 0.015 62.112 62.100 -0.005 0.000 1.110 55 T CB -0.009 68.871 68.868 0.020 0.000 0.921 55 T HN 0.301 nan 8.240 nan 0.000 0.480 56 L N 1.920 123.118 121.223 -0.043 0.000 2.410 56 L HA 0.484 4.824 4.340 0.000 0.000 0.273 56 L C 1.921 178.725 176.870 -0.111 0.000 1.152 56 L CA -0.466 54.292 54.840 -0.137 0.000 0.855 56 L CB 0.612 42.460 42.059 -0.352 0.000 1.129 56 L HN 0.218 nan 8.230 nan 0.000 0.463 57 A N 3.494 126.265 122.820 -0.081 0.000 1.940 57 A HA -0.134 4.186 4.320 0.000 0.000 0.219 57 A C 2.143 179.714 177.584 -0.022 0.000 1.176 57 A CA 1.887 53.899 52.037 -0.041 0.000 0.631 57 A CB -0.931 18.051 19.000 -0.031 0.000 0.814 57 A HN 0.966 nan 8.150 nan 0.000 0.446 58 G N -1.534 107.237 108.800 -0.048 0.000 2.422 58 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 58 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 58 G C 1.388 176.374 174.900 0.144 0.000 1.140 58 G CA 1.078 46.192 45.100 0.023 0.000 0.775 58 G HN 0.808 nan 8.290 nan 0.000 0.545 59 H N -0.289 118.795 119.070 0.024 0.000 2.403 59 H HA 0.029 4.585 4.556 -0.000 0.000 0.298 59 H C 2.863 178.172 175.328 -0.032 0.000 1.059 59 H CA 0.817 56.877 56.048 0.021 0.000 1.363 59 H CB 0.238 30.048 29.762 0.081 0.000 1.410 59 H HN 0.372 nan 8.280 nan 0.000 0.528 60 Q N 1.065 120.908 119.800 0.073 0.000 2.096 60 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 60 Q C 2.215 178.237 176.000 0.035 0.000 0.982 60 Q CA 1.331 57.144 55.803 0.015 0.000 0.850 60 Q CB 0.019 28.751 28.738 -0.011 0.000 0.901 60 Q HN 0.314 nan 8.270 nan 0.000 0.422 61 K N 1.108 121.533 120.400 0.042 0.000 2.026 61 K HA -0.227 4.093 4.320 0.000 0.000 0.208 61 K C 2.051 178.684 176.600 0.053 0.000 1.048 61 K CA 1.488 57.800 56.287 0.042 0.000 0.929 61 K CB 0.034 32.556 32.500 0.036 0.000 0.713 61 K HN -0.103 nan 8.250 nan 0.000 0.439 62 K N 0.668 121.105 120.400 0.062 0.000 2.057 62 K HA -0.059 4.261 4.320 0.000 0.000 0.207 62 K C 1.839 178.476 176.600 0.061 0.000 1.049 62 K CA 1.374 57.690 56.287 0.049 0.000 0.931 62 K CB -0.029 32.489 32.500 0.030 0.000 0.714 62 K HN 0.168 nan 8.250 nan 0.000 0.440 63 I N 0.335 120.947 120.570 0.071 0.000 2.286 63 I HA -0.242 3.928 4.170 0.000 0.000 0.245 63 I C 1.958 178.192 176.117 0.195 0.000 1.104 63 I CA 0.928 62.321 61.300 0.154 0.000 1.397 63 I CB -0.145 37.950 38.000 0.157 0.000 1.072 63 I HN 0.150 nan 8.210 nan 0.000 0.417 64 L N 0.469 121.759 121.223 0.113 0.000 2.093 64 L HA -0.181 4.159 4.340 0.000 0.000 0.208 64 L C 2.226 179.147 176.870 0.085 0.000 1.085 64 L CA 1.104 55.996 54.840 0.087 0.000 0.755 64 L CB -0.657 41.430 42.059 0.046 0.000 0.904 64 L HN 0.292 nan 8.230 nan 0.000 0.435 65 N N -0.669 118.079 118.700 0.081 0.000 2.120 65 N HA -0.185 4.555 4.740 0.000 0.000 0.188 65 N C 2.056 177.622 175.510 0.092 0.000 1.024 65 N CA 1.489 54.580 53.050 0.068 0.000 0.852 65 N CB -0.412 38.108 38.487 0.055 0.000 1.003 65 N HN 0.085 nan 8.380 nan 0.000 0.424 66 S N 0.293 116.085 115.700 0.155 0.000 2.368 66 S HA 0.045 4.515 4.470 0.000 0.000 0.225 66 S C 1.953 176.645 174.600 0.154 0.000 1.030 66 S CA 0.571 58.909 58.200 0.229 0.000 0.999 66 S CB -0.260 63.221 63.200 0.470 0.000 0.844 66 S HN 0.211 nan 8.310 nan 0.000 0.459 67 I N 1.296 121.958 120.570 0.152 0.000 2.208 67 I HA -0.239 3.931 4.170 0.000 0.000 0.245 67 I C 2.744 178.865 176.117 0.008 0.000 1.097 67 I CA 1.588 62.914 61.300 0.043 0.000 1.363 67 I CB -0.344 37.696 38.000 0.067 0.000 1.051 67 I HN 0.445 nan 8.210 nan 0.000 0.413 68 Q N 0.490 120.307 119.800 0.028 0.000 2.084 68 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 68 Q C 2.326 178.323 176.000 -0.004 0.000 0.978 68 Q CA 1.869 57.678 55.803 0.010 0.000 0.844 68 Q CB 0.086 28.835 28.738 0.019 0.000 0.898 68 Q HN 0.370 nan 8.270 nan 0.000 0.426 69 V N 0.849 120.764 119.914 0.001 0.000 2.427 69 V HA -0.280 3.840 4.120 0.000 0.000 0.248 69 V C 2.346 178.409 176.094 -0.052 0.000 1.051 69 V CA 1.852 64.144 62.300 -0.014 0.000 1.048 69 V CB -0.498 31.328 31.823 0.005 0.000 0.666 69 V HN 0.497 nan 8.190 nan 0.000 0.456 70 M N -0.529 119.020 119.600 -0.085 0.000 2.117 70 M HA -0.216 4.264 4.480 0.000 0.000 0.262 70 M C 2.479 178.712 176.300 -0.112 0.000 1.065 70 M CA 1.899 57.103 55.300 -0.161 0.000 1.114 70 M CB -0.155 32.302 32.600 -0.239 0.000 1.361 70 M HN 0.185 nan 8.290 nan 0.000 0.408 71 R N -0.342 120.115 120.500 -0.072 0.000 2.075 71 R HA -0.073 4.267 4.340 0.000 0.000 0.232 71 R C 2.228 178.504 176.300 -0.041 0.000 1.126 71 R CA 1.457 57.527 56.100 -0.050 0.000 0.963 71 R CB -0.546 29.736 30.300 -0.030 0.000 0.858 71 R HN 0.458 nan 8.270 nan 0.000 0.435 72 A N 0.716 123.515 122.820 -0.035 0.000 1.972 72 A HA -0.230 4.090 4.320 0.000 0.000 0.219 72 A C 2.054 179.619 177.584 -0.032 0.000 1.169 72 A CA 1.236 53.257 52.037 -0.027 0.000 0.635 72 A CB -0.384 18.605 19.000 -0.019 0.000 0.810 72 A HN 0.353 nan 8.150 nan 0.000 0.446 73 Q N -0.959 118.813 119.800 -0.047 0.000 2.020 73 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 73 Q C 2.157 178.130 176.000 -0.046 0.000 0.974 73 Q CA 1.642 57.415 55.803 -0.050 0.000 0.829 73 Q CB -0.178 28.514 28.738 -0.076 0.000 0.894 73 Q HN 0.730 nan 8.270 nan 0.000 0.433 74 M N 0.442 120.008 119.600 -0.057 0.000 2.149 74 M HA -0.205 4.275 4.480 0.000 0.000 0.261 74 M C 1.669 177.952 176.300 -0.029 0.000 1.064 74 M CA 1.153 56.426 55.300 -0.045 0.000 1.102 74 M CB -0.281 32.289 32.600 -0.050 0.000 1.369 74 M HN 0.167 nan 8.290 nan 0.000 0.408 75 N N -0.091 118.593 118.700 -0.026 0.000 2.188 75 N HA -0.151 4.589 4.740 0.000 0.000 0.184 75 N C 1.735 177.237 175.510 -0.014 0.000 1.018 75 N CA 1.012 54.051 53.050 -0.018 0.000 0.858 75 N CB -0.368 38.109 38.487 -0.016 0.000 0.989 75 N HN 0.406 nan 8.380 nan 0.000 0.426 76 Q N 0.886 120.677 119.800 -0.015 0.000 2.083 76 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 76 Q C 2.167 178.163 176.000 -0.007 0.000 0.969 76 Q CA 0.616 56.413 55.803 -0.010 0.000 0.838 76 Q CB -0.125 28.606 28.738 -0.011 0.000 0.900 76 Q HN 0.391 nan 8.270 nan 0.000 0.436 77 I N 0.773 121.337 120.570 -0.009 0.000 2.208 77 I HA -0.322 3.848 4.170 0.000 0.000 0.245 77 I C 2.303 178.419 176.117 -0.002 0.000 1.097 77 I CA 1.335 62.633 61.300 -0.003 0.000 1.363 77 I CB -0.164 37.834 38.000 -0.004 0.000 1.051 77 I HN 0.281 nan 8.210 nan 0.000 0.413 78 Q N 0.021 119.817 119.800 -0.006 0.000 2.297 78 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 78 Q C 1.960 177.958 176.000 -0.003 0.000 0.962 78 Q CA 1.452 57.252 55.803 -0.005 0.000 0.879 78 Q CB -0.037 28.696 28.738 -0.008 0.000 0.947 78 Q HN 0.543 nan 8.270 nan 0.000 0.462 79 S N -0.960 114.738 115.700 -0.003 0.000 2.720 79 S HA 0.111 4.581 4.470 0.000 0.000 0.222 79 S C 0.606 175.206 174.600 -0.000 0.000 0.958 79 S CA -0.475 57.724 58.200 -0.002 0.000 0.943 79 S CB -0.052 63.147 63.200 -0.003 0.000 0.779 79 S HN -0.051 nan 8.310 nan 0.000 0.526 80 V N 0.000 119.915 119.914 0.001 0.000 2.409 80 V HA 0.000 4.120 4.120 0.000 0.000 0.244 80 V CA 0.000 62.302 62.300 0.004 0.000 1.235 80 V CB 0.000 31.827 31.823 0.006 0.000 1.184 80 V HN 0.000 nan 8.190 nan 0.000 0.556