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 1c9s_1_G DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RGADTRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEGK 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.570 175.510 0.099 0.000 0.000 6 N CA 0.000 53.093 53.050 0.071 0.000 0.000 6 N CB 0.000 38.523 38.487 0.059 0.000 0.000 7 S N -0.397 115.372 115.700 0.115 0.000 2.596 7 S HA 0.236 4.706 4.470 0.001 0.000 0.260 7 S C -0.118 174.599 174.600 0.195 0.000 1.336 7 S CA -0.374 57.914 58.200 0.146 0.000 0.993 7 S CB -0.004 63.299 63.200 0.173 0.000 0.923 7 S HN 0.443 nan 8.310 nan 0.000 0.567 8 D N 0.680 121.203 120.400 0.205 0.000 2.361 8 D HA 0.415 5.055 4.640 0.001 0.000 0.239 8 D C -0.178 176.262 176.300 0.234 0.000 1.200 8 D CA 0.401 54.502 54.000 0.168 0.000 0.915 8 D CB 0.510 41.394 40.800 0.141 0.000 1.170 8 D HN 0.574 nan 8.370 nan 0.000 0.444 9 F N -1.723 118.245 119.950 0.031 0.000 2.629 9 F HA 0.658 5.185 4.527 0.001 0.000 0.316 9 F C -1.295 174.452 175.800 -0.088 0.000 1.081 9 F CA -1.032 56.925 58.000 -0.071 0.000 0.954 9 F CB 0.874 39.843 39.000 -0.052 0.000 1.337 9 F HN 0.008 nan 8.300 nan 0.000 0.474 10 V N 2.036 121.974 119.914 0.039 0.000 2.680 10 V HA 0.633 4.754 4.120 0.001 0.000 0.309 10 V C -0.745 175.427 176.094 0.130 0.000 1.052 10 V CA -0.930 61.350 62.300 -0.032 0.000 0.908 10 V CB 1.855 33.611 31.823 -0.111 0.000 1.001 10 V HN 0.789 nan 8.190 nan 0.000 0.431 11 V N 5.311 125.286 119.914 0.103 0.000 2.435 11 V HA 0.571 4.692 4.120 0.001 0.000 0.290 11 V C -0.473 175.659 176.094 0.063 0.000 1.030 11 V CA -0.374 62.000 62.300 0.123 0.000 0.881 11 V CB 1.586 33.501 31.823 0.153 0.000 0.983 11 V HN 0.689 nan 8.190 nan 0.000 0.445 12 I N 4.655 125.262 120.570 0.061 0.000 2.468 12 I HA 0.437 4.607 4.170 0.001 0.000 0.285 12 I C -0.276 175.882 176.117 0.068 0.000 1.039 12 I CA -0.304 61.026 61.300 0.051 0.000 1.074 12 I CB 1.720 39.735 38.000 0.025 0.000 1.228 12 I HN 0.499 nan 8.210 nan 0.000 0.436 13 K N 5.781 126.243 120.400 0.103 0.000 2.293 13 K HA 0.761 5.081 4.320 0.001 0.000 0.267 13 K C -0.432 176.215 176.600 0.077 0.000 1.010 13 K CA -0.549 55.793 56.287 0.092 0.000 0.875 13 K CB 1.405 33.972 32.500 0.112 0.000 1.106 13 K HN 0.709 nan 8.250 nan 0.000 0.450 14 A N 5.370 128.216 122.820 0.044 0.000 2.454 14 A HA 0.190 4.511 4.320 0.001 0.000 0.260 14 A C 0.653 178.252 177.584 0.026 0.000 1.106 14 A CA -0.250 51.806 52.037 0.031 0.000 0.780 14 A CB -0.020 18.989 19.000 0.016 0.000 1.044 14 A HN 0.950 nan 8.150 nan 0.000 0.498 15 L N 1.486 122.727 121.223 0.030 0.000 2.585 15 L HA 0.183 4.523 4.340 0.001 0.000 0.226 15 L C 0.970 177.846 176.870 0.009 0.000 1.113 15 L CA 0.387 55.239 54.840 0.019 0.000 0.876 15 L CB -0.322 41.757 42.059 0.033 0.000 1.072 15 L HN 0.950 nan 8.230 nan 0.000 0.468 16 E N -1.962 118.242 120.200 0.007 0.000 2.449 16 E HA 0.285 4.635 4.350 0.001 0.000 0.278 16 E C -1.423 175.176 176.600 -0.001 0.000 0.992 16 E CA -0.981 55.420 56.400 0.001 0.000 0.807 16 E CB 1.274 30.974 29.700 0.001 0.000 1.350 16 E HN -0.216 nan 8.360 nan 0.000 0.462 17 D N -0.201 120.196 120.400 -0.004 0.000 2.362 17 D HA 0.322 4.963 4.640 0.001 0.000 0.242 17 D C 0.955 177.249 176.300 -0.011 0.000 1.132 17 D CA 1.579 55.575 54.000 -0.007 0.000 0.907 17 D CB 1.124 41.920 40.800 -0.007 0.000 1.195 17 D HN 0.851 nan 8.370 nan 0.000 0.429 18 G N 0.331 109.122 108.800 -0.014 0.000 2.143 18 G HA2 -0.269 3.692 3.960 0.001 0.000 0.249 18 G HA3 -0.269 3.692 3.960 0.001 0.000 0.249 18 G C 0.447 175.330 174.900 -0.028 0.000 0.981 18 G CA 0.150 45.236 45.100 -0.022 0.000 0.665 18 G HN 0.506 nan 8.290 nan 0.000 0.528 19 V N 0.767 120.669 119.914 -0.020 0.000 2.843 19 V HA 0.184 4.304 4.120 0.001 0.000 0.305 19 V C 0.696 176.769 176.094 -0.035 0.000 1.120 19 V CA 0.835 63.123 62.300 -0.021 0.000 1.254 19 V CB 1.256 33.075 31.823 -0.007 0.000 0.901 19 V HN 0.514 nan 8.190 nan 0.000 0.503 20 N N 3.915 122.585 118.700 -0.049 0.000 2.491 20 N HA 0.341 5.081 4.740 0.001 0.000 0.274 20 N C -1.068 174.399 175.510 -0.072 0.000 1.023 20 N CA -0.345 52.660 53.050 -0.076 0.000 0.902 20 N CB 1.783 40.204 38.487 -0.110 0.000 1.267 20 N HN 0.327 nan 8.380 nan 0.000 0.503 21 V N 5.281 125.161 119.914 -0.058 0.000 2.364 21 V HA 0.442 4.562 4.120 0.001 0.000 0.272 21 V C 0.418 176.480 176.094 -0.052 0.000 1.036 21 V CA -0.486 61.791 62.300 -0.038 0.000 0.880 21 V CB 0.524 32.342 31.823 -0.009 0.000 0.991 21 V HN 0.497 nan 8.190 nan 0.000 0.460 22 I N 4.381 124.915 120.570 -0.060 0.000 2.362 22 I HA 0.518 4.688 4.170 0.001 0.000 0.289 22 I C 0.868 176.977 176.117 -0.014 0.000 0.994 22 I CA -0.258 61.000 61.300 -0.069 0.000 1.158 22 I CB 1.671 39.596 38.000 -0.125 0.000 1.315 22 I HN 0.670 nan 8.210 nan 0.000 0.451 23 G N 6.952 115.728 108.800 -0.041 0.000 2.325 23 G HA2 0.550 4.511 3.960 0.001 0.000 0.298 23 G HA3 0.550 4.511 3.960 0.001 0.000 0.298 23 G C -0.770 174.093 174.900 -0.062 0.000 1.134 23 G CA -0.379 44.679 45.100 -0.070 0.000 0.876 23 G HN 0.245 nan 8.290 nan 0.000 0.452 24 L N 2.411 123.717 121.223 0.139 0.000 2.289 24 L HA 0.359 4.699 4.340 0.001 0.000 0.285 24 L C 1.355 178.416 176.870 0.319 0.000 1.049 24 L CA -0.695 54.274 54.840 0.215 0.000 0.804 24 L CB 1.256 43.416 42.059 0.170 0.000 1.195 24 L HN 0.692 nan 8.230 nan 0.000 0.428 25 T N 1.334 116.091 114.554 0.338 0.000 2.905 25 T HA 0.083 4.434 4.350 0.001 0.000 0.299 25 T C 0.503 175.292 174.700 0.149 0.000 1.024 25 T CA -0.425 61.829 62.100 0.257 0.000 1.151 25 T CB 0.174 69.139 68.868 0.162 0.000 0.987 25 T HN 0.561 nan 8.240 nan 0.000 0.535 26 R N 2.006 122.569 120.500 0.105 0.000 2.594 26 R HA 0.513 4.853 4.340 0.001 0.000 0.272 26 R C 0.837 177.148 176.300 0.019 0.000 1.074 26 R CA 0.960 57.087 56.100 0.045 0.000 1.105 26 R CB -0.257 30.040 30.300 -0.005 0.000 1.008 26 R HN 1.204 nan 8.270 nan 0.000 0.472 27 G N 0.970 109.776 108.800 0.011 0.000 2.331 27 G HA2 -0.017 3.943 3.960 0.001 0.000 0.479 27 G HA3 -0.017 3.943 3.960 0.001 0.000 0.479 27 G C -0.014 174.892 174.900 0.010 0.000 1.262 27 G CA -0.190 44.911 45.100 0.002 0.000 1.029 27 G HN 0.691 nan 8.290 nan 0.000 0.487 28 A N -0.930 121.894 122.820 0.007 0.000 2.066 28 A HA 0.296 4.617 4.320 0.001 0.000 0.218 28 A C 0.811 178.404 177.584 0.016 0.000 1.157 28 A CA 2.113 54.156 52.037 0.009 0.000 0.670 28 A CB -0.244 18.759 19.000 0.005 0.000 0.804 28 A HN 0.594 nan 8.150 nan 0.000 0.453 29 D N -0.455 119.957 120.400 0.021 0.000 2.198 29 D HA 0.465 5.105 4.640 0.001 0.000 0.247 29 D C -0.918 175.408 176.300 0.043 0.000 1.010 29 D CA 0.172 54.189 54.000 0.028 0.000 0.880 29 D CB 1.547 42.361 40.800 0.023 0.000 1.209 29 D HN -0.031 nan 8.370 nan 0.000 0.451 30 T N 1.715 116.298 114.554 0.049 0.000 2.833 30 T HA 0.559 4.910 4.350 0.001 0.000 0.297 30 T C 0.100 174.847 174.700 0.079 0.000 1.015 30 T CA -0.889 61.254 62.100 0.070 0.000 0.963 30 T CB 1.222 70.130 68.868 0.066 0.000 0.955 30 T HN 0.441 nan 8.240 nan 0.000 0.449 31 R N 1.425 121.984 120.500 0.098 0.000 2.752 31 R HA 0.673 5.014 4.340 0.001 0.000 0.271 31 R C -1.149 175.241 176.300 0.150 0.000 1.026 31 R CA -1.190 54.972 56.100 0.104 0.000 0.901 31 R CB 0.913 31.231 30.300 0.030 0.000 1.243 31 R HN 0.448 nan 8.270 nan 0.000 0.463 32 F N 1.047 121.022 119.950 0.042 0.000 2.429 32 F HA 0.337 4.865 4.527 0.001 0.000 0.348 32 F C 0.721 176.546 175.800 0.041 0.000 1.109 32 F CA 0.012 58.013 58.000 0.002 0.000 1.232 32 F CB 0.696 39.668 39.000 -0.046 0.000 1.157 32 F HN 0.850 nan 8.300 nan 0.000 0.564 33 H N -0.508 118.591 119.070 0.048 0.000 2.855 33 H HA 0.332 4.888 4.556 0.001 0.000 0.259 33 H C -0.594 174.813 175.328 0.132 0.000 0.972 33 H CA 0.290 56.302 56.048 -0.060 0.000 1.213 33 H CB -0.128 29.645 29.762 0.019 0.000 1.451 33 H HN 0.775 nan 8.280 nan 0.000 0.484 34 H N -0.004 118.962 119.070 -0.174 0.000 3.029 34 H HA 0.491 5.048 4.556 0.001 0.000 0.358 34 H C -1.565 173.827 175.328 0.106 0.000 1.129 34 H CA -0.695 55.370 56.048 0.027 0.000 1.230 34 H CB 2.110 31.847 29.762 -0.041 0.000 1.827 34 H HN 0.197 nan 8.280 nan 0.000 0.530 35 S N 3.763 119.170 115.700 -0.488 0.000 2.596 35 S HA 0.358 4.828 4.470 0.001 0.000 0.318 35 S C -0.994 173.310 174.600 -0.494 0.000 1.097 35 S CA -0.722 57.248 58.200 -0.383 0.000 1.080 35 S CB 0.841 63.859 63.200 -0.304 0.000 0.991 35 S HN 0.648 nan 8.310 nan 0.000 0.471 36 E N 4.035 124.109 120.200 -0.211 0.000 2.114 36 E HA 0.363 4.714 4.350 0.001 0.000 0.266 36 E C -0.898 175.676 176.600 -0.044 0.000 0.896 36 E CA -0.404 55.966 56.400 -0.050 0.000 0.750 36 E CB 0.737 30.523 29.700 0.144 0.000 1.121 36 E HN 0.564 nan 8.360 nan 0.000 0.413 37 K N 4.099 124.472 120.400 -0.045 0.000 2.234 37 K HA 0.385 4.706 4.320 0.001 0.000 0.282 37 K C -0.512 176.080 176.600 -0.012 0.000 1.039 37 K CA -0.416 55.849 56.287 -0.037 0.000 0.928 37 K CB 0.850 33.326 32.500 -0.041 0.000 1.039 37 K HN 0.506 nan 8.250 nan 0.000 0.470 38 L N 2.669 123.885 121.223 -0.011 0.000 2.346 38 L HA 0.350 4.691 4.340 0.001 0.000 0.276 38 L C -0.134 176.734 176.870 -0.003 0.000 1.006 38 L CA -1.077 53.763 54.840 -0.001 0.000 0.817 38 L CB 1.604 43.666 42.059 0.005 0.000 1.272 38 L HN 0.543 nan 8.230 nan 0.000 0.421 39 D N 1.435 121.835 120.400 -0.001 0.000 2.423 39 D HA 0.143 4.783 4.640 0.001 0.000 0.255 39 D C -0.056 176.244 176.300 0.000 0.000 1.174 39 D CA -0.432 53.566 54.000 -0.002 0.000 1.008 39 D CB 1.014 41.813 40.800 -0.002 0.000 1.101 39 D HN 0.286 nan 8.370 nan 0.000 0.516 40 K N -0.160 120.240 120.400 -0.001 0.000 2.451 40 K HA 0.222 4.542 4.320 0.001 0.000 0.280 40 K C 0.835 177.434 176.600 -0.002 0.000 1.020 40 K CA 0.769 57.055 56.287 -0.001 0.000 1.008 40 K CB 0.068 32.565 32.500 -0.004 0.000 0.917 40 K HN 0.588 nan 8.250 nan 0.000 0.478 41 G N 2.846 111.646 108.800 -0.000 0.000 2.217 41 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 41 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 41 G C -0.235 174.666 174.900 0.002 0.000 0.990 41 G CA 0.114 45.212 45.100 -0.004 0.000 0.627 41 G HN 0.674 nan 8.290 nan 0.000 0.522 42 E N -0.105 120.099 120.200 0.006 0.000 2.343 42 E HA 0.522 4.873 4.350 0.001 0.000 0.269 42 E C -0.223 176.387 176.600 0.016 0.000 1.047 42 E CA -0.382 56.023 56.400 0.009 0.000 0.874 42 E CB 2.076 31.781 29.700 0.008 0.000 1.033 42 E HN 0.124 nan 8.360 nan 0.000 0.409 43 V N 3.321 123.245 119.914 0.017 0.000 2.555 43 V HA 0.326 4.446 4.120 0.001 0.000 0.302 43 V C -0.821 175.285 176.094 0.020 0.000 1.038 43 V CA -0.832 61.483 62.300 0.026 0.000 0.887 43 V CB 1.636 33.477 31.823 0.029 0.000 0.991 43 V HN 0.420 nan 8.190 nan 0.000 0.434 44 L N 6.185 127.423 121.223 0.025 0.000 2.356 44 L HA 0.706 5.047 4.340 0.001 0.000 0.277 44 L C -0.868 176.017 176.870 0.024 0.000 0.996 44 L CA 0.049 54.899 54.840 0.018 0.000 0.822 44 L CB 1.514 43.585 42.059 0.019 0.000 1.256 44 L HN 0.565 nan 8.230 nan 0.000 0.413 45 I N 5.365 125.938 120.570 0.005 0.000 2.355 45 I HA 0.741 4.911 4.170 0.001 0.000 0.288 45 I C -0.148 175.965 176.117 -0.007 0.000 0.999 45 I CA -0.167 61.141 61.300 0.013 0.000 1.163 45 I CB 1.620 39.575 38.000 -0.075 0.000 1.316 45 I HN 0.728 nan 8.210 nan 0.000 0.454 46 A N 5.986 128.826 122.820 0.032 0.000 2.374 46 A HA 0.675 4.996 4.320 0.001 0.000 0.305 46 A C -0.650 176.912 177.584 -0.037 0.000 1.053 46 A CA -0.640 51.385 52.037 -0.021 0.000 0.726 46 A CB 1.111 20.082 19.000 -0.049 0.000 1.229 46 A HN 0.667 nan 8.150 nan 0.000 0.431 47 Q N 0.556 120.342 119.800 -0.023 0.000 2.317 47 Q HA 0.477 4.817 4.340 0.001 0.000 0.229 47 Q C -1.109 174.804 176.000 -0.146 0.000 0.984 47 Q CA -0.217 55.582 55.803 -0.006 0.000 0.911 47 Q CB 0.926 29.709 28.738 0.075 0.000 1.217 47 Q HN 0.655 nan 8.270 nan 0.000 0.501 48 F N 0.694 120.701 119.950 0.095 0.000 2.418 48 F HA 0.235 4.762 4.527 0.001 0.000 0.341 48 F C 1.031 176.872 175.800 0.068 0.000 1.120 48 F CA 0.079 58.124 58.000 0.076 0.000 1.232 48 F CB 0.944 39.974 39.000 0.051 0.000 1.175 48 F HN 0.508 nan 8.300 nan 0.000 0.569 49 T N -2.163 112.542 114.554 0.252 0.000 2.696 49 T HA 0.258 4.609 4.350 0.001 0.000 0.291 49 T C 0.702 175.449 174.700 0.078 0.000 1.095 49 T CA -0.669 61.519 62.100 0.146 0.000 1.026 49 T CB 1.339 70.293 68.868 0.142 0.000 1.390 49 T HN 0.648 nan 8.240 nan 0.000 0.513 50 E N -0.248 119.953 120.200 0.001 0.000 2.110 50 E HA -0.224 4.126 4.350 0.001 0.000 0.193 50 E C 1.379 177.765 176.600 -0.356 0.000 0.988 50 E CA 1.625 57.915 56.400 -0.183 0.000 0.804 50 E CB -0.215 29.331 29.700 -0.256 0.000 0.745 50 E HN 0.765 nan 8.360 nan 0.000 0.458 51 H N -1.327 117.733 119.070 -0.016 0.000 2.562 51 H HA 0.191 4.748 4.556 0.001 0.000 0.267 51 H C -0.251 175.076 175.328 -0.002 0.000 0.959 51 H CA 0.945 56.934 56.048 -0.098 0.000 1.204 51 H CB 0.916 30.520 29.762 -0.263 0.000 1.430 51 H HN -0.087 nan 8.280 nan 0.000 0.545 52 T N 0.035 114.721 114.554 0.219 0.000 2.864 52 T HA 0.177 4.528 4.350 0.001 0.000 0.310 52 T C 0.523 175.432 174.700 0.348 0.000 1.040 52 T CA -0.435 61.870 62.100 0.343 0.000 0.977 52 T CB 1.195 70.284 68.868 0.369 0.000 0.976 52 T HN 0.286 nan 8.240 nan 0.000 0.459 53 S N 1.011 116.885 115.700 0.291 0.000 2.539 53 S HA 0.646 5.116 4.470 0.001 0.000 0.221 53 S C 0.544 175.294 174.600 0.250 0.000 0.987 53 S CA -0.367 57.971 58.200 0.229 0.000 0.929 53 S CB 0.429 63.673 63.200 0.072 0.000 0.832 53 S HN 0.843 nan 8.310 nan 0.000 0.492 54 A N 0.781 123.818 122.820 0.362 0.000 2.574 54 A HA 0.779 5.099 4.320 0.001 0.000 0.297 54 A C -1.447 176.314 177.584 0.295 0.000 1.062 54 A CA -0.746 51.507 52.037 0.359 0.000 0.686 54 A CB 1.035 20.142 19.000 0.179 0.000 1.285 54 A HN 0.373 nan 8.150 nan 0.000 0.403 55 I N 1.291 122.009 120.570 0.247 0.000 2.499 55 I HA 0.433 4.603 4.170 0.001 0.000 0.288 55 I C -0.257 175.904 176.117 0.073 0.000 1.048 55 I CA -0.443 60.916 61.300 0.099 0.000 1.062 55 I CB 2.256 40.244 38.000 -0.020 0.000 1.238 55 I HN 0.713 nan 8.210 nan 0.000 0.426 56 K N 5.620 126.042 120.400 0.036 0.000 2.221 56 K HA 0.753 5.074 4.320 0.001 0.000 0.258 56 K C -1.569 175.024 176.600 -0.013 0.000 0.944 56 K CA -0.536 55.759 56.287 0.014 0.000 0.823 56 K CB 1.941 34.444 32.500 0.005 0.000 1.113 56 K HN 0.389 nan 8.250 nan 0.000 0.431 57 V N 4.620 124.526 119.914 -0.013 0.000 2.448 57 V HA 0.483 4.603 4.120 0.001 0.000 0.295 57 V C -0.446 175.633 176.094 -0.025 0.000 1.025 57 V CA -0.835 61.453 62.300 -0.021 0.000 0.859 57 V CB 1.477 33.293 31.823 -0.012 0.000 0.988 57 V HN 0.776 nan 8.190 nan 0.000 0.431 58 R N 2.732 123.209 120.500 -0.038 0.000 2.494 58 R HA 0.772 5.112 4.340 0.001 0.000 0.305 58 R C 0.251 176.533 176.300 -0.030 0.000 0.959 58 R CA -0.003 56.074 56.100 -0.038 0.000 0.864 58 R CB 2.024 32.288 30.300 -0.060 0.000 1.159 58 R HN 1.135 nan 8.270 nan 0.000 0.446 59 G N 1.883 110.671 108.800 -0.020 0.000 2.541 59 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 59 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 59 G C -1.310 173.590 174.900 -0.000 0.000 1.286 59 G CA -0.943 44.149 45.100 -0.012 0.000 0.894 59 G HN 0.500 nan 8.290 nan 0.000 0.575 60 K N 0.273 120.677 120.400 0.007 0.000 2.285 60 K HA 0.659 4.980 4.320 0.001 0.000 0.286 60 K C 0.236 176.856 176.600 0.034 0.000 1.072 60 K CA 0.298 56.597 56.287 0.020 0.000 0.913 60 K CB 0.377 32.889 32.500 0.020 0.000 1.067 60 K HN 1.537 nan 8.250 nan 0.000 0.479 61 A N 4.056 126.905 122.820 0.050 0.000 2.587 61 A HA 0.350 4.670 4.320 0.001 0.000 0.293 61 A C -2.187 175.474 177.584 0.129 0.000 1.087 61 A CA -0.720 51.363 52.037 0.077 0.000 0.692 61 A CB 0.845 19.872 19.000 0.046 0.000 1.291 61 A HN 0.710 nan 8.150 nan 0.000 0.407 62 Y N 1.144 121.446 120.300 0.002 0.000 2.335 62 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 62 Y C -0.623 175.281 175.900 0.007 0.000 0.987 62 Y CA -0.515 57.588 58.100 0.005 0.000 1.140 62 Y CB 0.881 39.345 38.460 0.006 0.000 1.173 62 Y HN 0.511 nan 8.280 nan 0.000 0.486 63 I N 6.118 126.544 120.570 -0.240 0.000 2.465 63 I HA 0.347 4.518 4.170 0.001 0.000 0.291 63 I C -1.008 174.974 176.117 -0.225 0.000 1.014 63 I CA -0.749 60.463 61.300 -0.146 0.000 1.093 63 I CB 1.945 39.889 38.000 -0.093 0.000 1.267 63 I HN 0.496 nan 8.210 nan 0.000 0.431 64 Q N 4.562 124.295 119.800 -0.111 0.000 2.316 64 Q HA 0.620 4.961 4.340 0.001 0.000 0.264 64 Q C -0.422 175.507 176.000 -0.118 0.000 0.987 64 Q CA -0.768 54.971 55.803 -0.106 0.000 0.852 64 Q CB 2.651 31.372 28.738 -0.027 0.000 1.287 64 Q HN 0.767 nan 8.270 nan 0.000 0.448 65 T N -2.370 112.092 114.554 -0.154 0.000 2.831 65 T HA 0.373 4.724 4.350 0.001 0.000 0.287 65 T C 0.612 175.158 174.700 -0.257 0.000 1.070 65 T CA -0.919 61.039 62.100 -0.237 0.000 1.010 65 T CB 1.462 70.188 68.868 -0.236 0.000 1.264 65 T HN 0.647 nan 8.240 nan 0.000 0.532 66 R N -0.589 119.693 120.500 -0.363 0.000 2.200 66 R HA -0.120 4.220 4.340 0.001 0.000 0.234 66 R C 1.386 177.609 176.300 -0.128 0.000 1.127 66 R CA 1.428 57.366 56.100 -0.270 0.000 0.989 66 R CB -0.381 29.734 30.300 -0.309 0.000 0.869 66 R HN 0.653 nan 8.270 nan 0.000 0.459 67 H N -1.342 117.691 119.070 -0.062 0.000 2.539 67 H HA 0.296 4.852 4.556 0.001 0.000 0.267 67 H C 1.090 176.389 175.328 -0.048 0.000 0.982 67 H CA 0.813 56.833 56.048 -0.046 0.000 1.146 67 H CB 0.520 30.260 29.762 -0.036 0.000 1.382 67 H HN 0.453 nan 8.280 nan 0.000 0.577 68 G N -0.368 108.439 108.800 0.012 0.000 2.318 68 G HA2 -0.101 3.859 3.960 0.001 0.000 0.367 68 G HA3 -0.101 3.859 3.960 0.001 0.000 0.367 68 G C -1.319 173.538 174.900 -0.071 0.000 1.260 68 G CA -0.394 44.696 45.100 -0.016 0.000 1.055 68 G HN 0.120 nan 8.290 nan 0.000 0.484 69 V N 0.562 120.418 119.914 -0.097 0.000 2.539 69 V HA 0.799 4.919 4.120 0.001 0.000 0.292 69 V C 0.438 176.421 176.094 -0.186 0.000 1.045 69 V CA -0.141 62.028 62.300 -0.218 0.000 0.945 69 V CB 1.390 33.039 31.823 -0.290 0.000 0.993 69 V HN 0.887 nan 8.190 nan 0.000 0.464 70 I N 2.568 122.994 120.570 -0.240 0.000 3.006 70 I HA 0.544 4.715 4.170 0.001 0.000 0.306 70 I C -0.992 175.017 176.117 -0.180 0.000 1.250 70 I CA -0.396 60.812 61.300 -0.153 0.000 0.996 70 I CB 2.554 40.505 38.000 -0.081 0.000 1.261 70 I HN 0.781 nan 8.210 nan 0.000 0.442 71 E N 3.826 123.972 120.200 -0.090 0.000 2.218 71 E HA 0.484 4.835 4.350 0.001 0.000 0.263 71 E C -1.196 175.399 176.600 -0.009 0.000 0.879 71 E CA -0.645 55.732 56.400 -0.038 0.000 0.762 71 E CB 1.385 31.102 29.700 0.028 0.000 1.166 71 E HN 0.598 nan 8.360 nan 0.000 0.415 72 S N 3.329 119.029 115.700 -0.000 0.000 2.617 72 S HA 0.420 4.890 4.470 0.001 0.000 0.269 72 S C -0.185 174.423 174.600 0.013 0.000 1.292 72 S CA -0.737 57.465 58.200 0.003 0.000 1.010 72 S CB 1.247 64.447 63.200 -0.000 0.000 0.944 72 S HN 0.561 nan 8.310 nan 0.000 0.536 73 E N -0.114 120.091 120.200 0.007 0.000 2.256 73 E HA 0.545 4.896 4.350 0.001 0.000 0.268 73 E C 0.106 176.707 176.600 0.001 0.000 0.877 73 E CA -0.923 55.482 56.400 0.008 0.000 0.757 73 E CB 1.866 31.571 29.700 0.009 0.000 1.183 73 E HN 0.801 nan 8.360 nan 0.000 0.418 74 G N 1.744 110.543 108.800 -0.000 0.000 2.616 74 G HA2 0.096 4.056 3.960 0.001 0.000 0.268 74 G HA3 0.096 4.056 3.960 0.001 0.000 0.268 74 G C 0.059 174.955 174.900 -0.008 0.000 1.213 74 G CA -0.370 44.726 45.100 -0.007 0.000 0.926 74 G HN 0.470 nan 8.290 nan 0.000 0.523 75 K N 0.000 120.393 120.400 -0.012 0.000 2.780 75 K HA 0.000 4.320 4.320 0.001 0.000 0.191 75 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 75 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543