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 1y3c_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM EYAIDRVRLF DATA SEQUENCE VDRLDNIAQV PRVG 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.248 176.300 -0.087 0.000 1.140 20 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 20 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 21 K N 1.770 122.095 120.400 -0.125 0.000 2.349 21 K HA 0.543 4.863 4.320 0.000 0.000 0.288 21 K C 0.435 176.773 176.600 -0.436 0.000 1.058 21 K CA 0.760 56.862 56.287 -0.309 0.000 0.953 21 K CB 0.596 32.881 32.500 -0.357 0.000 0.997 21 K HN 0.769 nan 8.250 nan 0.000 0.477 22 T N 0.233 114.489 114.554 -0.496 0.000 3.043 22 T HA 0.223 4.573 4.350 0.000 0.000 0.272 22 T C -0.213 174.187 174.700 -0.499 0.000 0.990 22 T CA -0.446 61.408 62.100 -0.411 0.000 0.897 22 T CB 0.160 68.971 68.868 -0.096 0.000 1.111 22 T HN 0.570 nan 8.240 nan 0.000 0.529 23 E N 0.170 119.919 120.200 -0.752 0.000 2.383 23 E HA 0.317 4.667 4.350 0.000 0.000 0.275 23 E C -1.424 174.861 176.600 -0.526 0.000 0.918 23 E CA -0.873 55.312 56.400 -0.359 0.000 0.764 23 E CB 1.734 31.359 29.700 -0.124 0.000 1.252 23 E HN 0.329 nan 8.360 nan 0.000 0.449 24 W N 2.984 124.301 121.300 0.029 0.000 1.890 24 W HA 0.194 4.854 4.660 -0.000 0.000 0.293 24 W C -2.180 174.354 176.519 0.025 0.000 0.895 24 W CA -1.408 55.951 57.345 0.023 0.000 1.968 24 W CB 1.098 30.570 29.460 0.020 0.000 2.198 24 W HN 0.460 nan 8.180 nan 0.000 0.401 25 P HA -0.222 nan 4.420 nan 0.000 0.222 25 P C 1.443 178.805 177.300 0.104 0.000 1.147 25 P CA 1.735 64.899 63.100 0.106 0.000 0.790 25 P CB 0.162 31.893 31.700 0.051 0.000 0.780 26 E N 0.698 120.966 120.200 0.114 0.000 2.418 26 E HA -0.097 4.253 4.350 0.000 0.000 0.197 26 E C 1.780 178.442 176.600 0.103 0.000 1.026 26 E CA 0.620 57.077 56.400 0.095 0.000 0.862 26 E CB -1.033 28.721 29.700 0.090 0.000 0.799 26 E HN 0.329 nan 8.360 nan 0.000 0.518 27 L N 1.189 122.495 121.223 0.138 0.000 2.492 27 L HA 0.099 4.439 4.340 0.000 0.000 0.223 27 L C 0.734 177.648 176.870 0.074 0.000 1.132 27 L CA -0.178 54.721 54.840 0.098 0.000 0.850 27 L CB 0.244 42.359 42.059 0.095 0.000 0.966 27 L HN -0.121 nan 8.230 nan 0.000 0.454 28 V N 1.099 121.062 119.914 0.081 0.000 2.599 28 V HA 0.156 4.276 4.120 0.000 0.000 0.300 28 V C 1.417 177.539 176.094 0.047 0.000 1.034 28 V CA 1.202 63.542 62.300 0.065 0.000 1.115 28 V CB 0.438 32.299 31.823 0.063 0.000 0.934 28 V HN 0.637 nan 8.190 nan 0.000 0.485 29 G N 3.672 112.496 108.800 0.040 0.000 2.199 29 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 29 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 29 G C 0.339 175.254 174.900 0.024 0.000 0.982 29 G CA 0.061 45.178 45.100 0.030 0.000 0.632 29 G HN 0.545 nan 8.290 nan 0.000 0.529 30 K N 1.363 121.778 120.400 0.025 0.000 2.102 30 K HA 0.580 4.900 4.320 0.000 0.000 0.244 30 K C 1.157 177.761 176.600 0.007 0.000 1.021 30 K CA 0.227 56.523 56.287 0.015 0.000 0.913 30 K CB 0.771 33.280 32.500 0.014 0.000 1.062 30 K HN 0.661 nan 8.250 nan 0.000 0.485 31 S N -0.855 114.844 115.700 -0.001 0.000 2.579 31 S HA -0.002 4.468 4.470 0.000 0.000 0.275 31 S C 1.343 175.932 174.600 -0.019 0.000 1.345 31 S CA -0.575 57.620 58.200 -0.008 0.000 1.031 31 S CB 0.952 64.146 63.200 -0.011 0.000 0.892 31 S HN 0.367 nan 8.310 nan 0.000 0.529 32 V N 1.834 121.734 119.914 -0.024 0.000 2.469 32 V HA -0.183 3.937 4.120 0.000 0.000 0.251 32 V C 2.242 178.303 176.094 -0.054 0.000 1.064 32 V CA 2.527 64.802 62.300 -0.042 0.000 1.066 32 V CB -1.096 30.702 31.823 -0.043 0.000 0.667 32 V HN 0.965 nan 8.190 nan 0.000 0.461 33 E N 0.113 120.287 120.200 -0.042 0.000 2.051 33 E HA -0.249 4.101 4.350 0.000 0.000 0.192 33 E C 2.189 178.760 176.600 -0.050 0.000 0.991 33 E CA 1.781 58.154 56.400 -0.045 0.000 0.799 33 E CB -0.311 29.370 29.700 -0.032 0.000 0.748 33 E HN 0.789 nan 8.360 nan 0.000 0.449 34 E N 0.235 120.411 120.200 -0.039 0.000 2.077 34 E HA -0.195 4.155 4.350 0.000 0.000 0.193 34 E C 1.992 178.555 176.600 -0.062 0.000 0.989 34 E CA 0.976 57.353 56.400 -0.038 0.000 0.800 34 E CB -0.113 29.575 29.700 -0.019 0.000 0.746 34 E HN 0.248 nan 8.360 nan 0.000 0.452 35 A N 1.380 124.156 122.820 -0.072 0.000 1.883 35 A HA -0.246 4.074 4.320 0.000 0.000 0.217 35 A C 2.051 179.523 177.584 -0.187 0.000 1.186 35 A CA 1.899 53.862 52.037 -0.124 0.000 0.624 35 A CB -0.435 18.501 19.000 -0.107 0.000 0.822 35 A HN 0.172 nan 8.150 nan 0.000 0.444 36 K N -0.492 119.818 120.400 -0.149 0.000 2.057 36 K HA -0.174 4.146 4.320 0.000 0.000 0.207 36 K C 2.245 178.757 176.600 -0.146 0.000 1.049 36 K CA 1.686 57.877 56.287 -0.160 0.000 0.931 36 K CB -0.158 32.273 32.500 -0.116 0.000 0.714 36 K HN 0.541 nan 8.250 nan 0.000 0.440 37 K N 1.013 121.350 120.400 -0.105 0.000 2.026 37 K HA -0.130 4.190 4.320 0.000 0.000 0.208 37 K C 1.960 178.509 176.600 -0.085 0.000 1.048 37 K CA 1.200 57.441 56.287 -0.077 0.000 0.929 37 K CB 0.037 32.507 32.500 -0.050 0.000 0.713 37 K HN -0.082 nan 8.250 nan 0.000 0.439 38 V N 1.459 121.313 119.914 -0.101 0.000 2.295 38 V HA -0.243 3.877 4.120 0.000 0.000 0.246 38 V C 2.276 178.277 176.094 -0.155 0.000 1.049 38 V CA 1.744 63.996 62.300 -0.081 0.000 1.024 38 V CB -0.312 31.483 31.823 -0.047 0.000 0.648 38 V HN 0.322 nan 8.190 nan 0.000 0.447 39 I N -0.460 119.884 120.570 -0.376 0.000 2.286 39 I HA -0.247 3.923 4.170 0.000 0.000 0.248 39 I C 2.209 178.183 176.117 -0.239 0.000 1.115 39 I CA 1.528 62.478 61.300 -0.582 0.000 1.392 39 I CB -0.237 37.260 38.000 -0.838 0.000 1.065 39 I HN 0.248 nan 8.210 nan 0.000 0.418 40 L N -0.182 120.941 121.223 -0.166 0.000 2.275 40 L HA -0.197 4.143 4.340 0.000 0.000 0.215 40 L C 2.491 179.345 176.870 -0.028 0.000 1.119 40 L CA 1.055 55.844 54.840 -0.084 0.000 0.790 40 L CB -0.503 41.509 42.059 -0.078 0.000 0.919 40 L HN 0.332 nan 8.230 nan 0.000 0.443 41 Q N -0.298 119.494 119.800 -0.013 0.000 2.123 41 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 41 Q C 1.445 177.485 176.000 0.067 0.000 0.966 41 Q CA 1.265 57.083 55.803 0.026 0.000 0.845 41 Q CB 0.054 28.812 28.738 0.033 0.000 0.907 41 Q HN 0.471 nan 8.270 nan 0.000 0.439 42 D N 0.172 120.644 120.400 0.119 0.000 2.249 42 D HA -0.011 4.629 4.640 0.000 0.000 0.205 42 D C 0.489 176.897 176.300 0.181 0.000 0.962 42 D CA 0.951 55.074 54.000 0.204 0.000 0.860 42 D CB 0.308 41.375 40.800 0.444 0.000 0.955 42 D HN -0.017 nan 8.370 nan 0.000 0.505 43 K N 0.300 120.780 120.400 0.134 0.000 2.992 43 K HA 0.194 4.514 4.320 0.000 0.000 0.178 43 K C -2.363 174.256 176.600 0.032 0.000 1.122 43 K CA -1.308 55.042 56.287 0.105 0.000 0.926 43 K CB 1.752 34.356 32.500 0.174 0.000 1.121 43 K HN -0.288 nan 8.250 nan 0.000 0.610 44 P HA -0.139 nan 4.420 nan 0.000 0.219 44 P C 0.580 177.874 177.300 -0.009 0.000 1.146 44 P CA 0.945 64.045 63.100 0.000 0.000 0.808 44 P CB 0.290 31.994 31.700 0.006 0.000 0.779 45 A N -1.126 121.693 122.820 -0.001 0.000 2.307 45 A HA 0.457 4.777 4.320 0.000 0.000 0.218 45 A C 1.073 178.645 177.584 -0.019 0.000 1.228 45 A CA 0.014 52.046 52.037 -0.009 0.000 0.857 45 A CB -0.937 18.062 19.000 -0.000 0.000 0.897 45 A HN 0.195 nan 8.150 nan 0.000 0.495 46 A N 0.043 122.847 122.820 -0.027 0.000 2.540 46 A HA 0.327 4.647 4.320 0.000 0.000 0.239 46 A C 0.200 177.747 177.584 -0.062 0.000 1.061 46 A CA 0.189 52.199 52.037 -0.046 0.000 0.758 46 A CB -0.096 18.857 19.000 -0.080 0.000 0.991 46 A HN 0.540 nan 8.150 nan 0.000 0.502 47 Q N 1.454 121.216 119.800 -0.063 0.000 2.421 47 Q HA 0.454 4.794 4.340 0.000 0.000 0.242 47 Q C -0.871 175.075 176.000 -0.089 0.000 1.024 47 Q CA 0.198 55.960 55.803 -0.068 0.000 0.891 47 Q CB 0.895 29.599 28.738 -0.057 0.000 1.222 47 Q HN 0.703 nan 8.270 nan 0.000 0.483 48 I N 3.749 124.258 120.570 -0.101 0.000 2.353 48 I HA 0.318 4.488 4.170 0.000 0.000 0.293 48 I C -0.512 175.530 176.117 -0.124 0.000 0.992 48 I CA -0.652 60.572 61.300 -0.127 0.000 1.268 48 I CB 0.922 38.836 38.000 -0.143 0.000 1.387 48 I HN 0.434 nan 8.210 nan 0.000 0.478 49 I N 6.790 127.271 120.570 -0.149 0.000 2.498 49 I HA 0.289 4.459 4.170 0.000 0.000 0.290 49 I C -0.362 175.627 176.117 -0.212 0.000 1.032 49 I CA -0.517 60.690 61.300 -0.155 0.000 1.073 49 I CB 2.011 39.927 38.000 -0.140 0.000 1.251 49 I HN 0.116 nan 8.210 nan 0.000 0.426 50 V N 7.114 126.921 119.914 -0.178 0.000 2.407 50 V HA 0.519 4.639 4.120 0.000 0.000 0.278 50 V C -0.002 175.975 176.094 -0.196 0.000 1.037 50 V CA -0.444 61.740 62.300 -0.193 0.000 0.900 50 V CB 1.074 32.823 31.823 -0.124 0.000 0.983 50 V HN 0.459 nan 8.190 nan 0.000 0.459 51 L N 6.162 127.216 121.223 -0.280 0.000 2.371 51 L HA 0.597 4.937 4.340 0.000 0.000 0.262 51 L C -2.660 174.192 176.870 -0.030 0.000 1.006 51 L CA -2.173 52.553 54.840 -0.189 0.000 0.818 51 L CB 2.897 44.751 42.059 -0.342 0.000 1.354 51 L HN 0.386 nan 8.230 nan 0.000 0.415 52 P HA 0.062 nan 4.420 nan 0.000 0.276 52 P C -0.366 177.098 177.300 0.273 0.000 1.230 52 P CA -0.134 63.043 63.100 0.128 0.000 0.776 52 P CB 1.002 32.752 31.700 0.082 0.000 0.888 53 V N 3.467 123.526 119.914 0.242 0.000 2.963 53 V HA 0.324 4.444 4.120 0.000 0.000 0.306 53 V C 1.398 177.541 176.094 0.082 0.000 1.077 53 V CA 1.716 64.133 62.300 0.195 0.000 1.124 53 V CB -0.187 31.704 31.823 0.115 0.000 0.987 53 V HN 0.979 nan 8.190 nan 0.000 0.487 54 G N 3.435 112.232 108.800 -0.005 0.000 2.136 54 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 54 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 54 G C 0.170 175.079 174.900 0.015 0.000 0.989 54 G CA 0.528 45.621 45.100 -0.012 0.000 0.682 54 G HN 1.530 nan 8.290 nan 0.000 0.522 55 T N -1.497 113.089 114.554 0.052 0.000 2.936 55 T HA 0.795 5.145 4.350 0.000 0.000 0.282 55 T C 0.324 175.054 174.700 0.050 0.000 1.003 55 T CA -1.072 61.073 62.100 0.074 0.000 1.005 55 T CB 2.399 71.347 68.868 0.134 0.000 1.097 55 T HN 0.232 nan 8.240 nan 0.000 0.532 56 I N 2.012 122.614 120.570 0.053 0.000 2.498 56 I HA 0.569 4.739 4.170 0.000 0.000 0.301 56 I C 0.208 176.373 176.117 0.080 0.000 0.984 56 I CA -0.713 60.612 61.300 0.042 0.000 1.204 56 I CB 1.579 39.594 38.000 0.026 0.000 1.362 56 I HN 0.799 nan 8.210 nan 0.000 0.471 57 V N 1.557 121.524 119.914 0.087 0.000 3.130 57 V HA 0.634 4.754 4.120 0.000 0.000 0.310 57 V C 0.049 176.193 176.094 0.085 0.000 1.158 57 V CA -0.882 61.487 62.300 0.115 0.000 1.029 57 V CB 1.407 33.359 31.823 0.215 0.000 1.057 57 V HN 0.850 nan 8.190 nan 0.000 0.436 58 T N 0.368 114.967 114.554 0.075 0.000 2.932 58 T HA 0.256 4.606 4.350 0.000 0.000 0.312 58 T C 0.430 175.175 174.700 0.075 0.000 1.071 58 T CA -0.182 61.955 62.100 0.062 0.000 1.128 58 T CB 0.397 69.294 68.868 0.049 0.000 0.984 58 T HN 0.697 nan 8.240 nan 0.000 0.549 59 M N 2.125 121.765 119.600 0.067 0.000 2.866 59 M HA 0.192 4.672 4.480 0.000 0.000 0.319 59 M C 0.649 177.004 176.300 0.092 0.000 1.244 59 M CA -0.328 55.019 55.300 0.079 0.000 0.974 59 M CB -0.553 32.084 32.600 0.061 0.000 1.291 59 M HN 0.846 nan 8.290 nan 0.000 0.513 60 E N 0.379 120.632 120.200 0.089 0.000 2.318 60 E HA 0.091 4.441 4.350 0.000 0.000 0.265 60 E C -1.593 175.100 176.600 0.156 0.000 1.069 60 E CA -0.321 56.142 56.400 0.105 0.000 0.893 60 E CB 1.429 31.170 29.700 0.069 0.000 1.076 60 E HN 0.248 nan 8.360 nan 0.000 0.414 61 Y N 0.747 121.066 120.300 0.030 0.000 2.356 61 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 61 Y C -0.989 174.929 175.900 0.031 0.000 0.958 61 Y CA -0.611 57.509 58.100 0.034 0.000 1.196 61 Y CB 1.191 39.669 38.460 0.030 0.000 1.137 61 Y HN 0.638 nan 8.280 nan 0.000 0.485 62 A N 7.444 130.063 122.820 -0.335 0.000 2.323 62 A HA 0.326 4.646 4.320 0.000 0.000 0.305 62 A C 0.570 177.933 177.584 -0.368 0.000 1.275 62 A CA -0.605 51.296 52.037 -0.227 0.000 0.804 62 A CB 0.194 19.122 19.000 -0.120 0.000 1.152 62 A HN 1.076 nan 8.150 nan 0.000 0.487 63 I N 1.150 121.544 120.570 -0.293 0.000 2.567 63 I HA -0.150 4.020 4.170 0.000 0.000 0.257 63 I C 0.826 176.874 176.117 -0.115 0.000 1.184 63 I CA 1.361 62.523 61.300 -0.231 0.000 1.451 63 I CB 0.203 38.180 38.000 -0.037 0.000 1.089 63 I HN 0.632 nan 8.210 nan 0.000 0.441 64 D N 0.481 120.827 120.400 -0.091 0.000 2.348 64 D HA -0.009 4.631 4.640 0.000 0.000 0.211 64 D C 0.882 177.147 176.300 -0.058 0.000 0.998 64 D CA 0.291 54.261 54.000 -0.050 0.000 0.873 64 D CB 0.048 40.824 40.800 -0.039 0.000 0.925 64 D HN 0.321 nan 8.370 nan 0.000 0.524 65 R N 0.642 121.088 120.500 -0.090 0.000 2.428 65 R HA 0.421 4.761 4.340 0.000 0.000 0.294 65 R C -1.194 175.067 176.300 -0.065 0.000 1.000 65 R CA -0.331 55.719 56.100 -0.083 0.000 0.960 65 R CB 1.298 31.542 30.300 -0.094 0.000 1.076 65 R HN -0.295 nan 8.270 nan 0.000 0.475 66 V N 5.137 125.005 119.914 -0.076 0.000 2.447 66 V HA 0.382 4.502 4.120 0.000 0.000 0.292 66 V C -0.235 175.790 176.094 -0.115 0.000 1.021 66 V CA -0.803 61.456 62.300 -0.069 0.000 0.850 66 V CB 1.412 33.150 31.823 -0.142 0.000 1.005 66 V HN 0.809 nan 8.190 nan 0.000 0.426 67 R N 4.334 124.773 120.500 -0.101 0.000 2.390 67 R HA 0.620 4.960 4.340 0.000 0.000 0.291 67 R C -0.930 175.215 176.300 -0.259 0.000 1.070 67 R CA -0.343 55.607 56.100 -0.250 0.000 1.014 67 R CB 0.958 31.064 30.300 -0.324 0.000 1.007 67 R HN 0.563 nan 8.270 nan 0.000 0.466 68 L N 4.369 125.383 121.223 -0.348 0.000 2.319 68 L HA 0.402 4.742 4.340 0.000 0.000 0.281 68 L C -0.868 175.807 176.870 -0.326 0.000 1.005 68 L CA -0.581 54.124 54.840 -0.225 0.000 0.828 68 L CB 0.899 42.862 42.059 -0.160 0.000 1.227 68 L HN 0.446 nan 8.230 nan 0.000 0.415 69 F N 3.416 123.364 119.950 -0.004 0.000 2.411 69 F HA 0.414 4.941 4.527 0.000 0.000 0.355 69 F C 0.437 176.237 175.800 -0.001 0.000 1.117 69 F CA -0.675 57.326 58.000 0.000 0.000 1.139 69 F CB 1.507 40.513 39.000 0.010 0.000 1.120 69 F HN 0.141 nan 8.300 nan 0.000 0.493 70 V N 0.341 120.332 119.914 0.128 0.000 2.667 70 V HA 0.638 4.758 4.120 0.000 0.000 0.308 70 V C -0.437 175.704 176.094 0.078 0.000 1.048 70 V CA -1.042 61.303 62.300 0.075 0.000 0.928 70 V CB 1.612 33.448 31.823 0.021 0.000 1.004 70 V HN 0.640 nan 8.190 nan 0.000 0.444 71 D N 3.317 123.751 120.400 0.057 0.000 2.414 71 D HA 0.160 4.800 4.640 0.000 0.000 0.259 71 D C 1.215 177.534 176.300 0.031 0.000 1.269 71 D CA -0.279 53.747 54.000 0.044 0.000 1.028 71 D CB 0.458 41.279 40.800 0.035 0.000 1.093 71 D HN 0.728 nan 8.370 nan 0.000 0.545 72 R N -0.546 119.968 120.500 0.024 0.000 2.280 72 R HA 0.039 4.379 4.340 0.000 0.000 0.207 72 R C 1.260 177.568 176.300 0.012 0.000 1.043 72 R CA 0.696 56.806 56.100 0.017 0.000 1.006 72 R CB -0.628 29.680 30.300 0.015 0.000 0.885 72 R HN 0.423 nan 8.270 nan 0.000 0.467 73 L N 0.631 121.861 121.223 0.013 0.000 2.592 73 L HA 0.149 4.489 4.340 0.000 0.000 0.227 73 L C -0.197 176.676 176.870 0.006 0.000 1.127 73 L CA 0.017 54.862 54.840 0.008 0.000 0.884 73 L CB -0.130 41.934 42.059 0.009 0.000 1.065 73 L HN 0.129 nan 8.230 nan 0.000 0.457 74 D N 0.484 120.888 120.400 0.007 0.000 2.907 74 D HA -0.153 4.487 4.640 0.000 0.000 0.226 74 D C -0.209 176.093 176.300 0.003 0.000 1.141 74 D CA 0.571 54.572 54.000 0.002 0.000 0.779 74 D CB -0.746 40.050 40.800 -0.007 0.000 1.095 74 D HN 0.258 nan 8.370 nan 0.000 0.430 75 N N 0.219 118.926 118.700 0.012 0.000 2.466 75 N HA 0.325 5.065 4.740 0.000 0.000 0.294 75 N C 0.519 176.045 175.510 0.026 0.000 1.129 75 N CA -0.546 52.513 53.050 0.014 0.000 0.931 75 N CB 0.801 39.297 38.487 0.016 0.000 1.193 75 N HN 0.025 nan 8.380 nan 0.000 0.500 76 I N 1.254 121.841 120.570 0.028 0.000 2.618 76 I HA 0.023 4.193 4.170 0.000 0.000 0.284 76 I C 1.179 177.335 176.117 0.064 0.000 1.146 76 I CA 0.192 61.522 61.300 0.049 0.000 1.425 76 I CB 0.180 38.206 38.000 0.044 0.000 1.383 76 I HN 0.607 nan 8.210 nan 0.000 0.562 77 A N 6.071 128.946 122.820 0.091 0.000 2.469 77 A HA 0.238 4.558 4.320 0.000 0.000 0.245 77 A C 0.548 178.176 177.584 0.075 0.000 1.221 77 A CA -0.030 52.052 52.037 0.075 0.000 0.946 77 A CB 0.351 19.394 19.000 0.072 0.000 1.049 77 A HN 0.762 nan 8.150 nan 0.000 0.529 78 Q N -0.553 119.314 119.800 0.111 0.000 2.418 78 Q HA 0.497 4.837 4.340 0.000 0.000 0.282 78 Q C -1.653 174.429 176.000 0.135 0.000 1.044 78 Q CA -0.595 55.266 55.803 0.097 0.000 0.813 78 Q CB 2.355 31.143 28.738 0.083 0.000 1.428 78 Q HN 0.042 nan 8.270 nan 0.000 0.402 79 V N 4.477 124.461 119.914 0.117 0.000 2.485 79 V HA 0.155 4.275 4.120 0.000 0.000 0.287 79 V C -2.118 174.098 176.094 0.204 0.000 1.022 79 V CA -0.679 61.709 62.300 0.145 0.000 1.067 79 V CB 0.380 32.271 31.823 0.113 0.000 0.967 79 V HN 0.684 nan 8.190 nan 0.000 0.479 80 P HA 0.378 nan 4.420 nan 0.000 0.271 80 P C -0.607 176.945 177.300 0.420 0.000 1.216 80 P CA -0.265 63.003 63.100 0.280 0.000 0.771 80 P CB 0.529 32.343 31.700 0.189 0.000 0.864 81 R N 0.798 121.511 120.500 0.355 0.000 2.799 81 R HA 0.679 5.019 4.340 0.000 0.000 0.270 81 R C -0.762 175.730 176.300 0.321 0.000 1.010 81 R CA -1.241 55.077 56.100 0.363 0.000 0.916 81 R CB 0.681 31.113 30.300 0.220 0.000 1.228 81 R HN 0.209 nan 8.270 nan 0.000 0.469 82 V N -0.350 119.746 119.914 0.304 0.000 2.843 82 V HA 0.796 4.916 4.120 0.000 0.000 0.305 82 V C 0.548 176.645 176.094 0.005 0.000 1.065 82 V CA 0.986 63.377 62.300 0.153 0.000 1.116 82 V CB 0.208 32.111 31.823 0.134 0.000 0.968 82 V HN 1.290 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.681 108.800 -0.198 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 44.811 45.100 -0.482 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925