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 1y48_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM EYRIDAVRLF 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 0.000 176.245 176.300 -0.091 0.000 1.140 20 M CA 0.000 nan 55.300 nan 0.000 0.988 20 M CB 0.000 nan 32.600 nan 0.000 1.302 21 K N 1.528 121.852 120.400 -0.126 0.000 2.263 21 K HA 0.717 5.037 4.320 0.000 0.000 0.272 21 K C 0.627 176.956 176.600 -0.452 0.000 1.033 21 K CA 0.457 56.559 56.287 -0.308 0.000 0.884 21 K CB 0.930 33.241 32.500 -0.315 0.000 1.107 21 K HN 1.188 nan 8.250 nan 0.000 0.460 22 T N -0.006 114.238 114.554 -0.516 0.000 3.058 22 T HA 0.279 4.629 4.350 0.000 0.000 0.278 22 T C -0.193 174.221 174.700 -0.477 0.000 0.974 22 T CA -0.427 61.420 62.100 -0.422 0.000 0.893 22 T CB 0.041 68.852 68.868 -0.095 0.000 1.138 22 T HN 0.558 nan 8.240 nan 0.000 0.529 23 E N 0.234 120.003 120.200 -0.720 0.000 2.340 23 E HA 0.338 4.688 4.350 0.000 0.000 0.273 23 E C -1.446 174.878 176.600 -0.459 0.000 0.891 23 E CA -0.865 55.346 56.400 -0.315 0.000 0.757 23 E CB 1.820 31.448 29.700 -0.121 0.000 1.231 23 E HN 0.339 nan 8.360 nan 0.000 0.439 24 W N 3.465 124.784 121.300 0.031 0.000 1.890 24 W HA 0.196 4.856 4.660 -0.000 0.000 0.293 24 W C -2.182 174.352 176.519 0.026 0.000 0.895 24 W CA -1.422 55.937 57.345 0.025 0.000 1.968 24 W CB 1.096 30.569 29.460 0.022 0.000 2.198 24 W HN 0.467 nan 8.180 nan 0.000 0.401 25 P HA -0.223 nan 4.420 nan 0.000 0.222 25 P C 1.465 178.829 177.300 0.106 0.000 1.147 25 P CA 1.735 64.901 63.100 0.109 0.000 0.790 25 P CB 0.153 31.886 31.700 0.055 0.000 0.780 26 E N 0.695 120.964 120.200 0.115 0.000 2.409 26 E HA -0.106 4.244 4.350 0.000 0.000 0.198 26 E C 1.718 178.380 176.600 0.103 0.000 1.024 26 E CA 0.651 57.109 56.400 0.096 0.000 0.861 26 E CB -1.041 28.714 29.700 0.091 0.000 0.788 26 E HN 0.335 nan 8.360 nan 0.000 0.521 27 L N 1.053 122.357 121.223 0.136 0.000 2.509 27 L HA 0.108 4.448 4.340 0.000 0.000 0.222 27 L C 0.706 177.619 176.870 0.072 0.000 1.123 27 L CA -0.203 54.695 54.840 0.096 0.000 0.856 27 L CB 0.284 42.397 42.059 0.090 0.000 0.985 27 L HN -0.129 nan 8.230 nan 0.000 0.456 28 V N 1.213 121.175 119.914 0.080 0.000 2.617 28 V HA 0.133 4.253 4.120 0.000 0.000 0.304 28 V C 1.440 177.562 176.094 0.047 0.000 1.040 28 V CA 1.242 63.580 62.300 0.065 0.000 1.149 28 V CB 0.340 32.200 31.823 0.062 0.000 0.914 28 V HN 0.644 nan 8.190 nan 0.000 0.487 29 G N 3.626 112.450 108.800 0.040 0.000 2.199 29 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 29 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 29 G C 0.314 175.229 174.900 0.024 0.000 0.982 29 G CA 0.078 45.196 45.100 0.030 0.000 0.632 29 G HN 0.549 nan 8.290 nan 0.000 0.529 30 K N 1.389 121.804 120.400 0.025 0.000 2.102 30 K HA 0.595 4.915 4.320 0.000 0.000 0.244 30 K C 1.135 177.739 176.600 0.006 0.000 1.021 30 K CA 0.145 56.441 56.287 0.015 0.000 0.913 30 K CB 0.820 33.329 32.500 0.014 0.000 1.062 30 K HN 0.675 nan 8.250 nan 0.000 0.485 31 S N -0.721 114.978 115.700 -0.001 0.000 2.568 31 S HA -0.017 4.453 4.470 0.000 0.000 0.282 31 S C 1.367 175.955 174.600 -0.020 0.000 1.338 31 S CA -0.465 57.729 58.200 -0.009 0.000 1.045 31 S CB 0.841 64.034 63.200 -0.011 0.000 0.873 31 S HN 0.356 nan 8.310 nan 0.000 0.516 32 V N 2.282 122.181 119.914 -0.025 0.000 2.380 32 V HA -0.199 3.921 4.120 0.000 0.000 0.251 32 V C 2.300 178.362 176.094 -0.055 0.000 1.063 32 V CA 2.634 64.908 62.300 -0.043 0.000 1.055 32 V CB -1.069 30.727 31.823 -0.045 0.000 0.657 32 V HN 0.988 nan 8.190 nan 0.000 0.455 33 E N -0.037 120.137 120.200 -0.043 0.000 2.077 33 E HA -0.239 4.111 4.350 0.000 0.000 0.193 33 E C 2.209 178.780 176.600 -0.049 0.000 0.989 33 E CA 1.721 58.094 56.400 -0.045 0.000 0.800 33 E CB -0.266 29.414 29.700 -0.032 0.000 0.746 33 E HN 0.787 nan 8.360 nan 0.000 0.452 34 E N 0.182 120.358 120.200 -0.039 0.000 2.072 34 E HA -0.167 4.183 4.350 0.000 0.000 0.191 34 E C 2.012 178.576 176.600 -0.060 0.000 0.985 34 E CA 0.861 57.238 56.400 -0.037 0.000 0.801 34 E CB -0.097 29.591 29.700 -0.019 0.000 0.750 34 E HN 0.239 nan 8.360 nan 0.000 0.452 35 A N 1.535 124.313 122.820 -0.071 0.000 1.892 35 A HA -0.271 4.049 4.320 0.000 0.000 0.218 35 A C 2.060 179.532 177.584 -0.187 0.000 1.188 35 A CA 2.027 53.990 52.037 -0.124 0.000 0.631 35 A CB -0.482 18.453 19.000 -0.109 0.000 0.822 35 A HN 0.179 nan 8.150 nan 0.000 0.447 36 K N -0.562 119.748 120.400 -0.150 0.000 2.057 36 K HA -0.175 4.145 4.320 0.000 0.000 0.207 36 K C 2.270 178.784 176.600 -0.143 0.000 1.049 36 K CA 1.709 57.901 56.287 -0.159 0.000 0.931 36 K CB -0.163 32.268 32.500 -0.115 0.000 0.714 36 K HN 0.541 nan 8.250 nan 0.000 0.440 37 K N 0.963 121.301 120.400 -0.103 0.000 2.026 37 K HA -0.138 4.182 4.320 0.000 0.000 0.208 37 K C 1.995 178.548 176.600 -0.079 0.000 1.048 37 K CA 1.295 57.537 56.287 -0.075 0.000 0.929 37 K CB -0.015 32.455 32.500 -0.049 0.000 0.713 37 K HN -0.075 nan 8.250 nan 0.000 0.439 38 V N 1.624 121.483 119.914 -0.091 0.000 2.295 38 V HA -0.268 3.852 4.120 0.000 0.000 0.246 38 V C 2.316 178.328 176.094 -0.136 0.000 1.049 38 V CA 1.874 64.132 62.300 -0.070 0.000 1.024 38 V CB -0.330 31.469 31.823 -0.039 0.000 0.648 38 V HN 0.330 nan 8.190 nan 0.000 0.447 39 I N -0.491 119.863 120.570 -0.361 0.000 2.208 39 I HA -0.268 3.902 4.170 0.000 0.000 0.245 39 I C 2.226 178.213 176.117 -0.218 0.000 1.097 39 I CA 1.598 62.564 61.300 -0.557 0.000 1.363 39 I CB -0.272 37.239 38.000 -0.815 0.000 1.051 39 I HN 0.253 nan 8.210 nan 0.000 0.413 40 L N -0.162 120.967 121.223 -0.156 0.000 2.275 40 L HA -0.193 4.147 4.340 0.000 0.000 0.215 40 L C 2.500 179.357 176.870 -0.022 0.000 1.119 40 L CA 1.016 55.810 54.840 -0.076 0.000 0.790 40 L CB -0.492 41.523 42.059 -0.073 0.000 0.919 40 L HN 0.344 nan 8.230 nan 0.000 0.443 41 Q N -0.324 119.471 119.800 -0.008 0.000 2.123 41 Q HA -0.170 4.170 4.340 0.000 0.000 0.199 41 Q C 1.454 177.495 176.000 0.068 0.000 0.966 41 Q CA 1.244 57.064 55.803 0.028 0.000 0.845 41 Q CB 0.058 28.817 28.738 0.035 0.000 0.907 41 Q HN 0.466 nan 8.270 nan 0.000 0.439 42 D N 0.235 120.709 120.400 0.123 0.000 2.213 42 D HA -0.013 4.627 4.640 0.000 0.000 0.205 42 D C 0.494 176.901 176.300 0.180 0.000 0.961 42 D CA 0.971 55.094 54.000 0.205 0.000 0.853 42 D CB 0.305 41.370 40.800 0.441 0.000 0.967 42 D HN -0.022 nan 8.370 nan 0.000 0.496 43 K N 0.307 120.791 120.400 0.141 0.000 2.895 43 K HA 0.201 4.521 4.320 0.000 0.000 0.191 43 K C -2.344 174.278 176.600 0.036 0.000 1.117 43 K CA -1.348 55.006 56.287 0.111 0.000 0.988 43 K CB 1.804 34.411 32.500 0.178 0.000 1.181 43 K HN -0.282 nan 8.250 nan 0.000 0.598 44 P HA -0.121 nan 4.420 nan 0.000 0.219 44 P C 0.565 177.861 177.300 -0.007 0.000 1.146 44 P CA 0.863 63.964 63.100 0.003 0.000 0.808 44 P CB 0.295 31.999 31.700 0.008 0.000 0.779 45 A N -1.017 121.804 122.820 0.002 0.000 2.278 45 A HA 0.445 4.765 4.320 0.000 0.000 0.212 45 A C 1.073 178.648 177.584 -0.015 0.000 1.213 45 A CA 0.001 52.035 52.037 -0.005 0.000 0.840 45 A CB -0.989 18.013 19.000 0.003 0.000 0.866 45 A HN 0.193 nan 8.150 nan 0.000 0.489 46 A N 0.027 122.834 122.820 -0.022 0.000 2.540 46 A HA 0.350 4.670 4.320 0.000 0.000 0.239 46 A C 0.181 177.731 177.584 -0.057 0.000 1.061 46 A CA 0.143 52.155 52.037 -0.040 0.000 0.758 46 A CB -0.075 18.883 19.000 -0.071 0.000 0.991 46 A HN 0.544 nan 8.150 nan 0.000 0.502 47 Q N 1.368 121.132 119.800 -0.059 0.000 2.390 47 Q HA 0.471 4.811 4.340 0.000 0.000 0.249 47 Q C -0.863 175.086 176.000 -0.085 0.000 0.996 47 Q CA 0.232 55.996 55.803 -0.065 0.000 0.899 47 Q CB 1.047 29.752 28.738 -0.055 0.000 1.216 47 Q HN 0.700 nan 8.270 nan 0.000 0.465 48 I N 3.686 124.198 120.570 -0.097 0.000 2.353 48 I HA 0.390 4.560 4.170 0.000 0.000 0.293 48 I C -0.397 175.649 176.117 -0.119 0.000 0.992 48 I CA -0.641 60.586 61.300 -0.122 0.000 1.268 48 I CB 1.022 38.939 38.000 -0.137 0.000 1.387 48 I HN 0.516 nan 8.210 nan 0.000 0.478 49 I N 6.666 127.150 120.570 -0.143 0.000 2.545 49 I HA 0.422 4.592 4.170 0.000 0.000 0.292 49 I C -1.021 174.972 176.117 -0.208 0.000 1.040 49 I CA -0.647 60.563 61.300 -0.150 0.000 1.068 49 I CB 1.918 39.836 38.000 -0.136 0.000 1.251 49 I HN 0.157 nan 8.210 nan 0.000 0.424 50 V N 7.923 127.727 119.914 -0.183 0.000 2.394 50 V HA 0.491 4.611 4.120 0.000 0.000 0.282 50 V C -0.089 175.874 176.094 -0.218 0.000 1.031 50 V CA -0.364 61.813 62.300 -0.205 0.000 0.881 50 V CB 1.268 33.011 31.823 -0.133 0.000 0.982 50 V HN 0.517 nan 8.190 nan 0.000 0.451 51 L N 5.955 126.984 121.223 -0.323 0.000 2.350 51 L HA 0.611 4.951 4.340 0.000 0.000 0.260 51 L C -2.707 174.113 176.870 -0.082 0.000 1.015 51 L CA -2.233 52.462 54.840 -0.242 0.000 0.821 51 L CB 2.750 44.567 42.059 -0.403 0.000 1.370 51 L HN 0.376 nan 8.230 nan 0.000 0.416 52 P HA 0.073 nan 4.420 nan 0.000 0.276 52 P C -0.315 177.147 177.300 0.270 0.000 1.235 52 P CA -0.131 63.037 63.100 0.114 0.000 0.772 52 P CB 1.053 32.799 31.700 0.077 0.000 0.871 53 V N 3.835 123.900 119.914 0.252 0.000 2.999 53 V HA 0.267 4.387 4.120 0.000 0.000 0.307 53 V C 1.417 177.570 176.094 0.098 0.000 1.084 53 V CA 1.695 64.124 62.300 0.216 0.000 1.155 53 V CB -0.288 31.611 31.823 0.127 0.000 0.975 53 V HN 0.979 nan 8.190 nan 0.000 0.490 54 G N 3.517 112.324 108.800 0.012 0.000 2.160 54 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 54 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 54 G C 0.161 175.077 174.900 0.027 0.000 1.008 54 G CA 0.634 45.734 45.100 -0.001 0.000 0.724 54 G HN 1.578 nan 8.290 nan 0.000 0.514 55 T N -1.885 112.709 114.554 0.066 0.000 2.948 55 T HA 0.798 5.148 4.350 0.000 0.000 0.285 55 T C 0.296 175.032 174.700 0.060 0.000 1.019 55 T CA -1.157 60.993 62.100 0.084 0.000 1.013 55 T CB 2.450 71.403 68.868 0.141 0.000 1.117 55 T HN 0.226 nan 8.240 nan 0.000 0.533 56 I N 2.008 122.613 120.570 0.058 0.000 2.498 56 I HA 0.578 4.748 4.170 0.000 0.000 0.301 56 I C 0.236 176.404 176.117 0.086 0.000 0.984 56 I CA -0.732 60.595 61.300 0.046 0.000 1.204 56 I CB 1.565 39.582 38.000 0.028 0.000 1.362 56 I HN 0.797 nan 8.210 nan 0.000 0.471 57 V N 1.443 121.413 119.914 0.093 0.000 3.130 57 V HA 0.639 4.759 4.120 0.000 0.000 0.310 57 V C 0.047 176.193 176.094 0.087 0.000 1.158 57 V CA -0.869 61.504 62.300 0.121 0.000 1.029 57 V CB 1.420 33.380 31.823 0.228 0.000 1.057 57 V HN 0.853 nan 8.190 nan 0.000 0.436 58 T N 0.352 114.952 114.554 0.076 0.000 2.932 58 T HA 0.287 4.637 4.350 0.000 0.000 0.312 58 T C 0.395 175.140 174.700 0.075 0.000 1.071 58 T CA -0.206 61.931 62.100 0.062 0.000 1.128 58 T CB 0.462 69.359 68.868 0.049 0.000 0.984 58 T HN 0.693 nan 8.240 nan 0.000 0.549 59 M N 1.896 121.537 119.600 0.068 0.000 2.771 59 M HA 0.189 4.669 4.480 0.000 0.000 0.341 59 M C 0.689 177.045 176.300 0.093 0.000 1.226 59 M CA -0.391 54.958 55.300 0.082 0.000 0.955 59 M CB -0.473 32.165 32.600 0.064 0.000 1.318 59 M HN 0.860 nan 8.290 nan 0.000 0.514 60 E N 0.534 120.785 120.200 0.086 0.000 2.392 60 E HA -0.012 4.338 4.350 0.000 0.000 0.259 60 E C -1.535 175.155 176.600 0.150 0.000 1.108 60 E CA -0.056 56.404 56.400 0.100 0.000 0.916 60 E CB 1.166 30.905 29.700 0.064 0.000 0.989 60 E HN 0.283 nan 8.360 nan 0.000 0.432 61 Y N 1.868 122.187 120.300 0.031 0.000 2.356 61 Y HA 0.376 4.926 4.550 0.000 0.000 0.334 61 Y C -0.655 175.265 175.900 0.033 0.000 0.958 61 Y CA -0.775 57.346 58.100 0.035 0.000 1.196 61 Y CB 0.989 39.468 38.460 0.032 0.000 1.137 61 Y HN 0.425 nan 8.280 nan 0.000 0.485 62 R N 7.248 127.524 120.500 -0.373 0.000 2.288 62 R HA 0.318 4.658 4.340 0.000 0.000 0.326 62 R C 0.905 176.951 176.300 -0.424 0.000 0.959 62 R CA -0.399 55.544 56.100 -0.262 0.000 0.834 62 R CB 1.256 31.472 30.300 -0.141 0.000 1.157 62 R HN 0.914 nan 8.270 nan 0.000 0.470 63 I N 1.877 122.267 120.570 -0.300 0.000 2.756 63 I HA -0.197 3.973 4.170 0.000 0.000 0.262 63 I C 0.387 176.443 176.117 -0.103 0.000 1.225 63 I CA 1.324 62.497 61.300 -0.212 0.000 1.472 63 I CB 0.323 38.329 38.000 0.010 0.000 1.094 63 I HN 0.627 nan 8.210 nan 0.000 0.454 64 D N 1.266 121.614 120.400 -0.087 0.000 2.350 64 D HA 0.165 4.805 4.640 0.000 0.000 0.213 64 D C 0.634 176.901 176.300 -0.055 0.000 1.031 64 D CA 0.263 54.236 54.000 -0.045 0.000 0.861 64 D CB 0.382 41.162 40.800 -0.034 0.000 0.926 64 D HN 0.304 nan 8.370 nan 0.000 0.520 65 A N 0.478 123.244 122.820 -0.089 0.000 2.320 65 A HA 0.599 4.919 4.320 0.000 0.000 0.334 65 A C -0.432 177.113 177.584 -0.064 0.000 1.147 65 A CA -0.454 51.533 52.037 -0.083 0.000 0.820 65 A CB 1.724 20.667 19.000 -0.096 0.000 1.218 65 A HN -0.066 nan 8.150 nan 0.000 0.482 66 V N 2.339 122.208 119.914 -0.076 0.000 2.482 66 V HA 0.376 4.496 4.120 0.000 0.000 0.295 66 V C -0.232 175.797 176.094 -0.109 0.000 1.026 66 V CA -0.591 61.669 62.300 -0.067 0.000 0.856 66 V CB 1.504 33.237 31.823 -0.149 0.000 1.001 66 V HN 0.940 nan 8.190 nan 0.000 0.424 67 R N 4.761 125.209 120.500 -0.087 0.000 2.254 67 R HA 0.659 4.999 4.340 0.000 0.000 0.318 67 R C -1.086 175.060 176.300 -0.256 0.000 1.031 67 R CA -0.479 55.486 56.100 -0.224 0.000 0.905 67 R CB 1.258 31.415 30.300 -0.239 0.000 1.050 67 R HN 0.563 nan 8.270 nan 0.000 0.456 68 L N 4.356 125.373 121.223 -0.342 0.000 2.287 68 L HA 0.418 4.758 4.340 0.000 0.000 0.287 68 L C -0.719 175.933 176.870 -0.363 0.000 1.022 68 L CA -0.613 54.091 54.840 -0.227 0.000 0.814 68 L CB 0.834 42.796 42.059 -0.162 0.000 1.217 68 L HN 0.447 nan 8.230 nan 0.000 0.420 69 F N 3.447 123.393 119.950 -0.006 0.000 2.371 69 F HA 0.382 4.909 4.527 0.000 0.000 0.363 69 F C 0.433 176.231 175.800 -0.002 0.000 1.122 69 F CA -0.701 57.299 58.000 -0.001 0.000 1.129 69 F CB 1.405 40.410 39.000 0.009 0.000 1.173 69 F HN 0.151 nan 8.300 nan 0.000 0.489 70 V N 0.282 120.259 119.914 0.105 0.000 2.732 70 V HA 0.634 4.754 4.120 0.000 0.000 0.310 70 V C -0.310 175.829 176.094 0.076 0.000 1.053 70 V CA -1.023 61.318 62.300 0.067 0.000 0.957 70 V CB 1.579 33.410 31.823 0.013 0.000 1.018 70 V HN 0.622 nan 8.190 nan 0.000 0.452 71 D N 3.088 123.522 120.400 0.055 0.000 2.414 71 D HA 0.142 4.782 4.640 0.000 0.000 0.259 71 D C 1.259 177.577 176.300 0.029 0.000 1.269 71 D CA -0.250 53.776 54.000 0.044 0.000 1.028 71 D CB 0.381 41.203 40.800 0.036 0.000 1.093 71 D HN 0.723 nan 8.370 nan 0.000 0.545 72 R N -0.453 120.061 120.500 0.023 0.000 2.280 72 R HA 0.010 4.350 4.340 0.000 0.000 0.207 72 R C 1.170 177.477 176.300 0.011 0.000 1.043 72 R CA 0.722 56.832 56.100 0.016 0.000 1.006 72 R CB -0.643 29.666 30.300 0.014 0.000 0.885 72 R HN 0.464 nan 8.270 nan 0.000 0.467 73 L N 0.769 121.999 121.223 0.011 0.000 2.592 73 L HA 0.155 4.495 4.340 0.000 0.000 0.227 73 L C -0.244 176.629 176.870 0.004 0.000 1.127 73 L CA -0.006 54.838 54.840 0.007 0.000 0.884 73 L CB -0.154 41.910 42.059 0.008 0.000 1.065 73 L HN 0.105 nan 8.230 nan 0.000 0.457 74 D N 0.518 120.922 120.400 0.005 0.000 2.907 74 D HA -0.154 4.486 4.640 0.000 0.000 0.226 74 D C -0.224 176.077 176.300 0.000 0.000 1.141 74 D CA 0.617 54.617 54.000 -0.001 0.000 0.779 74 D CB -0.762 40.033 40.800 -0.009 0.000 1.095 74 D HN 0.275 nan 8.370 nan 0.000 0.430 75 N N 0.238 118.944 118.700 0.010 0.000 2.430 75 N HA 0.320 5.061 4.740 0.000 0.000 0.298 75 N C 0.488 176.014 175.510 0.025 0.000 1.130 75 N CA -0.577 52.481 53.050 0.013 0.000 0.894 75 N CB 0.830 39.326 38.487 0.016 0.000 1.209 75 N HN 0.002 nan 8.380 nan 0.000 0.503 76 I N 1.346 121.932 120.570 0.027 0.000 2.598 76 I HA 0.006 4.176 4.170 0.000 0.000 0.284 76 I C 1.221 177.376 176.117 0.063 0.000 1.140 76 I CA 0.212 61.541 61.300 0.049 0.000 1.420 76 I CB -0.070 37.956 38.000 0.044 0.000 1.387 76 I HN 0.607 nan 8.210 nan 0.000 0.553 77 A N 6.247 129.120 122.820 0.089 0.000 2.431 77 A HA 0.303 4.623 4.320 0.000 0.000 0.239 77 A C 0.644 178.273 177.584 0.074 0.000 1.230 77 A CA 0.014 52.096 52.037 0.075 0.000 0.928 77 A CB 0.317 19.360 19.000 0.072 0.000 1.006 77 A HN 0.740 nan 8.150 nan 0.000 0.520 78 Q N -0.957 118.908 119.800 0.110 0.000 2.379 78 Q HA 0.469 4.809 4.340 0.000 0.000 0.278 78 Q C -1.252 174.825 176.000 0.128 0.000 1.068 78 Q CA -0.650 55.208 55.803 0.090 0.000 0.816 78 Q CB 2.986 31.769 28.738 0.075 0.000 1.387 78 Q HN 0.064 nan 8.270 nan 0.000 0.413 79 V N 3.967 123.947 119.914 0.110 0.000 2.458 79 V HA 0.080 4.200 4.120 0.000 0.000 0.287 79 V C -2.144 174.071 176.094 0.201 0.000 1.009 79 V CA -0.673 61.713 62.300 0.142 0.000 1.091 79 V CB -0.009 31.881 31.823 0.110 0.000 0.960 79 V HN 0.632 nan 8.190 nan 0.000 0.476 80 P HA 0.321 nan 4.420 nan 0.000 0.271 80 P C -0.531 177.018 177.300 0.415 0.000 1.216 80 P CA -0.183 63.083 63.100 0.277 0.000 0.776 80 P CB 0.502 32.306 31.700 0.174 0.000 0.881 81 R N 0.678 121.391 120.500 0.356 0.000 2.799 81 R HA 0.641 4.981 4.340 0.000 0.000 0.270 81 R C -1.302 175.196 176.300 0.331 0.000 1.010 81 R CA -1.121 55.206 56.100 0.377 0.000 0.916 81 R CB 0.417 30.855 30.300 0.231 0.000 1.228 81 R HN 0.051 nan 8.270 nan 0.000 0.469 82 V N 0.920 121.027 119.914 0.322 0.000 2.843 82 V HA 0.516 4.636 4.120 0.000 0.000 0.305 82 V C 0.879 176.976 176.094 0.004 0.000 1.065 82 V CA 1.644 64.039 62.300 0.159 0.000 1.116 82 V CB 0.680 32.590 31.823 0.145 0.000 0.968 82 V HN 1.076 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.668 108.800 -0.219 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 44.812 45.100 -0.480 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925