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 1to1_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM EARIDRVRLF 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 0.000 176.238 176.300 -0.103 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 1.809 122.126 120.400 -0.137 0.000 2.436 21 K HA 0.472 4.792 4.320 0.000 0.000 0.282 21 K C 0.950 177.275 176.600 -0.458 0.000 1.044 21 K CA 1.132 57.224 56.287 -0.325 0.000 1.028 21 K CB 0.379 32.668 32.500 -0.352 0.000 0.919 21 K HN 1.093 nan 8.250 nan 0.000 0.474 22 T N 0.291 114.528 114.554 -0.529 0.000 3.043 22 T HA 0.203 4.553 4.350 0.000 0.000 0.272 22 T C -0.246 174.144 174.700 -0.516 0.000 0.990 22 T CA -0.464 61.382 62.100 -0.424 0.000 0.897 22 T CB 0.118 68.897 68.868 -0.149 0.000 1.111 22 T HN 0.591 nan 8.240 nan 0.000 0.529 23 E N 0.168 119.913 120.200 -0.757 0.000 2.356 23 E HA 0.347 4.697 4.350 0.000 0.000 0.275 23 E C -1.448 174.842 176.600 -0.517 0.000 0.904 23 E CA -0.919 55.256 56.400 -0.375 0.000 0.757 23 E CB 1.779 31.390 29.700 -0.149 0.000 1.232 23 E HN 0.316 nan 8.360 nan 0.000 0.442 24 W N 3.010 124.322 121.300 0.020 0.000 1.950 24 W HA 0.196 4.856 4.660 -0.000 0.000 0.289 24 W C -2.183 174.347 176.519 0.019 0.000 0.883 24 W CA -1.488 55.868 57.345 0.017 0.000 2.031 24 W CB 1.006 30.476 29.460 0.016 0.000 2.266 24 W HN 0.479 nan 8.180 nan 0.000 0.400 25 P HA -0.241 nan 4.420 nan 0.000 0.219 25 P C 1.459 178.821 177.300 0.102 0.000 1.146 25 P CA 1.847 65.008 63.100 0.101 0.000 0.808 25 P CB 0.142 31.870 31.700 0.047 0.000 0.779 26 E N 0.454 120.722 120.200 0.113 0.000 2.418 26 E HA -0.091 4.259 4.350 0.000 0.000 0.197 26 E C 1.752 178.411 176.600 0.100 0.000 1.026 26 E CA 0.583 57.039 56.400 0.093 0.000 0.862 26 E CB -0.953 28.801 29.700 0.090 0.000 0.799 26 E HN 0.334 nan 8.360 nan 0.000 0.518 27 L N 1.124 122.426 121.223 0.132 0.000 2.558 27 L HA 0.119 4.459 4.340 0.000 0.000 0.225 27 L C 0.645 177.557 176.870 0.069 0.000 1.128 27 L CA -0.210 54.686 54.840 0.093 0.000 0.868 27 L CB 0.417 42.528 42.059 0.087 0.000 1.006 27 L HN -0.120 nan 8.230 nan 0.000 0.454 28 V N 1.032 120.992 119.914 0.077 0.000 2.599 28 V HA 0.173 4.293 4.120 0.000 0.000 0.300 28 V C 1.392 177.513 176.094 0.045 0.000 1.034 28 V CA 1.223 63.560 62.300 0.062 0.000 1.115 28 V CB 0.454 32.313 31.823 0.060 0.000 0.934 28 V HN 0.633 nan 8.190 nan 0.000 0.485 29 G N 3.700 112.522 108.800 0.037 0.000 2.217 29 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 29 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 29 G C 0.337 175.250 174.900 0.022 0.000 0.990 29 G CA -0.028 45.089 45.100 0.028 0.000 0.627 29 G HN 0.544 nan 8.290 nan 0.000 0.522 30 K N 1.455 121.868 120.400 0.023 0.000 2.102 30 K HA 0.557 4.877 4.320 0.000 0.000 0.244 30 K C 1.160 177.763 176.600 0.005 0.000 1.021 30 K CA 0.265 56.560 56.287 0.013 0.000 0.913 30 K CB 0.928 33.435 32.500 0.012 0.000 1.062 30 K HN 0.663 nan 8.250 nan 0.000 0.485 31 S N -0.759 114.939 115.700 -0.002 0.000 2.579 31 S HA -0.015 4.455 4.470 0.000 0.000 0.275 31 S C 1.310 175.898 174.600 -0.020 0.000 1.345 31 S CA -0.591 57.604 58.200 -0.009 0.000 1.031 31 S CB 0.952 64.146 63.200 -0.011 0.000 0.892 31 S HN 0.397 nan 8.310 nan 0.000 0.529 32 V N 1.665 121.564 119.914 -0.024 0.000 2.490 32 V HA -0.145 3.975 4.120 0.000 0.000 0.250 32 V C 2.196 178.258 176.094 -0.053 0.000 1.061 32 V CA 2.376 64.651 62.300 -0.041 0.000 1.064 32 V CB -1.080 30.718 31.823 -0.041 0.000 0.670 32 V HN 0.953 nan 8.190 nan 0.000 0.461 33 E N 0.157 120.332 120.200 -0.042 0.000 2.051 33 E HA -0.235 4.115 4.350 0.000 0.000 0.192 33 E C 2.183 178.753 176.600 -0.049 0.000 0.991 33 E CA 1.733 58.107 56.400 -0.044 0.000 0.799 33 E CB -0.274 29.407 29.700 -0.031 0.000 0.748 33 E HN 0.779 nan 8.360 nan 0.000 0.449 34 E N 0.183 120.359 120.200 -0.040 0.000 2.072 34 E HA -0.188 4.162 4.350 0.000 0.000 0.191 34 E C 1.989 178.551 176.600 -0.065 0.000 0.985 34 E CA 0.961 57.337 56.400 -0.039 0.000 0.801 34 E CB -0.106 29.581 29.700 -0.022 0.000 0.750 34 E HN 0.248 nan 8.360 nan 0.000 0.452 35 A N 1.350 124.124 122.820 -0.076 0.000 1.883 35 A HA -0.246 4.074 4.320 0.000 0.000 0.217 35 A C 2.041 179.509 177.584 -0.193 0.000 1.186 35 A CA 1.881 53.840 52.037 -0.130 0.000 0.624 35 A CB -0.428 18.505 19.000 -0.111 0.000 0.822 35 A HN 0.164 nan 8.150 nan 0.000 0.444 36 K N -0.474 119.835 120.400 -0.151 0.000 2.057 36 K HA -0.170 4.150 4.320 0.000 0.000 0.207 36 K C 2.243 178.756 176.600 -0.146 0.000 1.049 36 K CA 1.659 57.850 56.287 -0.159 0.000 0.931 36 K CB -0.153 32.279 32.500 -0.113 0.000 0.714 36 K HN 0.531 nan 8.250 nan 0.000 0.440 37 K N 0.968 121.305 120.400 -0.105 0.000 2.026 37 K HA -0.139 4.181 4.320 0.000 0.000 0.208 37 K C 1.982 178.533 176.600 -0.083 0.000 1.048 37 K CA 1.308 57.550 56.287 -0.076 0.000 0.929 37 K CB 0.013 32.483 32.500 -0.049 0.000 0.713 37 K HN -0.073 nan 8.250 nan 0.000 0.439 38 V N 1.522 121.376 119.914 -0.100 0.000 2.307 38 V HA -0.247 3.873 4.120 0.000 0.000 0.245 38 V C 2.296 178.300 176.094 -0.150 0.000 1.045 38 V CA 1.754 64.007 62.300 -0.079 0.000 1.024 38 V CB -0.317 31.474 31.823 -0.054 0.000 0.651 38 V HN 0.321 nan 8.190 nan 0.000 0.449 39 I N -0.410 119.934 120.570 -0.376 0.000 2.208 39 I HA -0.264 3.906 4.170 0.000 0.000 0.245 39 I C 2.200 178.182 176.117 -0.226 0.000 1.097 39 I CA 1.597 62.547 61.300 -0.582 0.000 1.363 39 I CB -0.255 37.237 38.000 -0.846 0.000 1.051 39 I HN 0.251 nan 8.210 nan 0.000 0.413 40 L N -0.215 120.913 121.223 -0.157 0.000 2.291 40 L HA -0.176 4.164 4.340 0.000 0.000 0.214 40 L C 2.477 179.334 176.870 -0.020 0.000 1.120 40 L CA 0.927 55.723 54.840 -0.074 0.000 0.799 40 L CB -0.461 41.555 42.059 -0.071 0.000 0.925 40 L HN 0.331 nan 8.230 nan 0.000 0.446 41 Q N -0.262 119.534 119.800 -0.007 0.000 2.083 41 Q HA -0.169 4.171 4.340 0.000 0.000 0.198 41 Q C 1.485 177.527 176.000 0.071 0.000 0.969 41 Q CA 1.285 57.106 55.803 0.030 0.000 0.838 41 Q CB 0.068 28.826 28.738 0.034 0.000 0.900 41 Q HN 0.465 nan 8.270 nan 0.000 0.436 42 D N 0.253 120.729 120.400 0.128 0.000 2.194 42 D HA -0.026 4.614 4.640 0.000 0.000 0.204 42 D C 0.513 176.922 176.300 0.182 0.000 0.964 42 D CA 1.017 55.141 54.000 0.207 0.000 0.846 42 D CB 0.271 41.337 40.800 0.444 0.000 0.962 42 D HN -0.012 nan 8.370 nan 0.000 0.490 43 K N 0.224 120.709 120.400 0.143 0.000 2.895 43 K HA 0.199 4.520 4.320 0.000 0.000 0.191 43 K C -2.378 174.248 176.600 0.044 0.000 1.117 43 K CA -1.291 55.066 56.287 0.116 0.000 0.988 43 K CB 1.783 34.396 32.500 0.188 0.000 1.181 43 K HN -0.283 nan 8.250 nan 0.000 0.598 44 P HA -0.111 nan 4.420 nan 0.000 0.221 44 P C 0.485 177.786 177.300 0.001 0.000 1.145 44 P CA 0.822 63.927 63.100 0.009 0.000 0.795 44 P CB 0.321 32.028 31.700 0.013 0.000 0.775 45 A N -1.109 121.718 122.820 0.010 0.000 2.345 45 A HA 0.495 4.815 4.320 0.000 0.000 0.225 45 A C 1.046 178.631 177.584 0.001 0.000 1.243 45 A CA -0.066 51.974 52.037 0.005 0.000 0.875 45 A CB -0.858 18.149 19.000 0.012 0.000 0.929 45 A HN 0.184 nan 8.150 nan 0.000 0.502 46 A N 0.388 123.206 122.820 -0.004 0.000 2.531 46 A HA 0.386 4.706 4.320 0.000 0.000 0.236 46 A C 0.077 177.641 177.584 -0.033 0.000 1.062 46 A CA 0.149 52.177 52.037 -0.016 0.000 0.760 46 A CB 0.115 19.087 19.000 -0.047 0.000 0.995 46 A HN 0.349 nan 8.150 nan 0.000 0.501 47 Q N 1.940 121.724 119.800 -0.028 0.000 2.421 47 Q HA 0.378 4.718 4.340 0.000 0.000 0.242 47 Q C -0.684 175.282 176.000 -0.057 0.000 1.024 47 Q CA 0.304 56.085 55.803 -0.037 0.000 0.891 47 Q CB 0.822 29.546 28.738 -0.023 0.000 1.222 47 Q HN 0.645 nan 8.270 nan 0.000 0.483 48 I N 3.953 124.477 120.570 -0.077 0.000 2.342 48 I HA 0.360 4.530 4.170 0.000 0.000 0.291 48 I C 0.059 176.113 176.117 -0.105 0.000 1.010 48 I CA -0.520 60.717 61.300 -0.105 0.000 1.308 48 I CB 0.850 38.774 38.000 -0.127 0.000 1.400 48 I HN 0.353 nan 8.210 nan 0.000 0.488 49 I N 6.628 127.121 120.570 -0.129 0.000 2.436 49 I HA 0.355 4.525 4.170 0.000 0.000 0.289 49 I C -0.510 175.488 176.117 -0.199 0.000 1.010 49 I CA -0.897 60.319 61.300 -0.140 0.000 1.098 49 I CB 1.980 39.905 38.000 -0.125 0.000 1.266 49 I HN 0.131 nan 8.210 nan 0.000 0.434 50 V N 7.186 127.000 119.914 -0.167 0.000 2.407 50 V HA 0.496 4.616 4.120 0.000 0.000 0.278 50 V C 0.044 176.028 176.094 -0.184 0.000 1.037 50 V CA -0.305 61.887 62.300 -0.181 0.000 0.900 50 V CB 1.273 33.027 31.823 -0.115 0.000 0.983 50 V HN 0.482 nan 8.190 nan 0.000 0.459 51 L N 6.137 127.204 121.223 -0.259 0.000 2.350 51 L HA 0.593 4.933 4.340 0.000 0.000 0.260 51 L C -2.707 174.156 176.870 -0.013 0.000 1.015 51 L CA -2.148 52.588 54.840 -0.173 0.000 0.821 51 L CB 2.915 44.785 42.059 -0.315 0.000 1.370 51 L HN 0.382 nan 8.230 nan 0.000 0.416 52 P HA 0.077 nan 4.420 nan 0.000 0.276 52 P C -0.348 177.117 177.300 0.274 0.000 1.230 52 P CA -0.146 63.034 63.100 0.133 0.000 0.776 52 P CB 1.073 32.823 31.700 0.084 0.000 0.888 53 V N 3.633 123.694 119.914 0.245 0.000 2.872 53 V HA 0.287 4.407 4.120 0.000 0.000 0.307 53 V C 1.429 177.564 176.094 0.069 0.000 1.072 53 V CA 1.837 64.249 62.300 0.186 0.000 1.148 53 V CB -0.235 31.650 31.823 0.104 0.000 0.954 53 V HN 0.983 nan 8.190 nan 0.000 0.490 54 G N 3.444 112.226 108.800 -0.030 0.000 2.143 54 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 54 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 54 G C 0.180 175.083 174.900 0.006 0.000 0.981 54 G CA 0.560 45.644 45.100 -0.026 0.000 0.665 54 G HN 1.512 nan 8.290 nan 0.000 0.528 55 T N -1.514 113.068 114.554 0.047 0.000 2.936 55 T HA 0.781 5.131 4.350 0.000 0.000 0.282 55 T C 0.397 175.126 174.700 0.048 0.000 1.003 55 T CA -0.879 61.265 62.100 0.073 0.000 1.005 55 T CB 2.494 71.445 68.868 0.139 0.000 1.097 55 T HN 0.369 nan 8.240 nan 0.000 0.532 56 I N 1.322 121.923 120.570 0.052 0.000 2.460 56 I HA 0.584 4.754 4.170 0.000 0.000 0.298 56 I C -0.176 175.988 176.117 0.078 0.000 0.989 56 I CA -0.998 60.326 61.300 0.039 0.000 1.173 56 I CB 1.839 39.852 38.000 0.022 0.000 1.338 56 I HN 0.698 nan 8.210 nan 0.000 0.456 57 V N 1.019 120.984 119.914 0.085 0.000 3.130 57 V HA 0.615 4.735 4.120 0.000 0.000 0.310 57 V C -0.006 176.131 176.094 0.073 0.000 1.158 57 V CA -0.824 61.540 62.300 0.107 0.000 1.029 57 V CB 1.443 33.387 31.823 0.201 0.000 1.057 57 V HN 0.802 nan 8.190 nan 0.000 0.436 58 T N 0.228 114.820 114.554 0.063 0.000 2.932 58 T HA 0.282 4.632 4.350 0.000 0.000 0.312 58 T C 0.372 175.102 174.700 0.050 0.000 1.071 58 T CA -0.211 61.917 62.100 0.046 0.000 1.128 58 T CB 0.399 69.289 68.868 0.036 0.000 0.984 58 T HN 0.684 nan 8.240 nan 0.000 0.549 59 M N 2.344 121.966 119.600 0.038 0.000 2.989 59 M HA 0.201 4.681 4.480 0.000 0.000 0.307 59 M C 0.563 176.882 176.300 0.031 0.000 1.224 59 M CA -0.368 54.953 55.300 0.036 0.000 0.984 59 M CB -0.463 32.153 32.600 0.028 0.000 1.264 59 M HN 0.847 nan 8.290 nan 0.000 0.525 60 E N 0.887 121.105 120.200 0.031 0.000 2.318 60 E HA 0.593 4.943 4.350 0.000 0.000 0.265 60 E C -1.104 175.515 176.600 0.032 0.000 1.069 60 E CA -0.427 55.989 56.400 0.027 0.000 0.893 60 E CB 1.867 31.581 29.700 0.022 0.000 1.076 60 E HN 0.186 nan 8.360 nan 0.000 0.414 61 A N 3.555 126.392 122.820 0.028 0.000 2.271 61 A HA 0.533 4.853 4.320 0.000 0.000 0.317 61 A C -0.286 177.316 177.584 0.029 0.000 1.245 61 A CA -0.756 51.300 52.037 0.032 0.000 0.857 61 A CB 0.385 19.402 19.000 0.028 0.000 1.175 61 A HN 0.559 nan 8.150 nan 0.000 0.512 62 R N 2.937 123.457 120.500 0.033 0.000 2.388 62 R HA 0.302 4.642 4.340 0.000 0.000 0.314 62 R C 0.687 177.009 176.300 0.036 0.000 0.959 62 R CA -0.388 55.729 56.100 0.029 0.000 0.851 62 R CB 1.125 31.439 30.300 0.024 0.000 1.168 62 R HN 0.874 nan 8.270 nan 0.000 0.472 63 I N -1.390 119.201 120.570 0.034 0.000 3.291 63 I HA -0.010 4.160 4.170 0.000 0.000 0.279 63 I C 0.291 176.437 176.117 0.048 0.000 1.294 63 I CA 0.807 62.133 61.300 0.042 0.000 1.428 63 I CB 0.159 38.179 38.000 0.035 0.000 1.070 63 I HN 0.336 nan 8.210 nan 0.000 0.478 64 D N 1.645 122.067 120.400 0.036 0.000 2.350 64 D HA 0.050 4.690 4.640 0.000 0.000 0.213 64 D C 0.806 177.123 176.300 0.029 0.000 1.031 64 D CA 0.323 54.343 54.000 0.032 0.000 0.861 64 D CB 0.319 41.130 40.800 0.019 0.000 0.926 64 D HN 0.409 nan 8.370 nan 0.000 0.520 65 R N 0.768 121.288 120.500 0.033 0.000 2.474 65 R HA 0.430 4.770 4.340 0.000 0.000 0.295 65 R C -1.243 175.075 176.300 0.030 0.000 0.980 65 R CA -0.356 55.753 56.100 0.016 0.000 0.934 65 R CB 1.417 31.724 30.300 0.011 0.000 1.101 65 R HN -0.296 nan 8.270 nan 0.000 0.469 66 V N 5.227 125.134 119.914 -0.012 0.000 2.409 66 V HA 0.400 4.520 4.120 0.000 0.000 0.290 66 V C -0.185 175.860 176.094 -0.080 0.000 1.017 66 V CA -0.828 61.463 62.300 -0.015 0.000 0.841 66 V CB 1.445 33.215 31.823 -0.088 0.000 1.003 66 V HN 0.806 nan 8.190 nan 0.000 0.426 67 R N 4.378 124.832 120.500 -0.076 0.000 2.390 67 R HA 0.616 4.956 4.340 0.000 0.000 0.291 67 R C -0.921 175.221 176.300 -0.263 0.000 1.070 67 R CA -0.380 55.573 56.100 -0.244 0.000 1.014 67 R CB 0.978 31.073 30.300 -0.341 0.000 1.007 67 R HN 0.565 nan 8.270 nan 0.000 0.466 68 L N 4.407 125.419 121.223 -0.352 0.000 2.294 68 L HA 0.394 4.734 4.340 0.000 0.000 0.283 68 L C -0.889 175.791 176.870 -0.317 0.000 1.015 68 L CA -0.546 54.159 54.840 -0.225 0.000 0.831 68 L CB 0.787 42.751 42.059 -0.158 0.000 1.217 68 L HN 0.448 nan 8.230 nan 0.000 0.420 69 F N 3.409 123.357 119.950 -0.002 0.000 2.405 69 F HA 0.414 4.941 4.527 0.000 0.000 0.355 69 F C 0.450 176.249 175.800 -0.001 0.000 1.121 69 F CA -0.681 57.319 58.000 0.001 0.000 1.112 69 F CB 1.519 40.524 39.000 0.008 0.000 1.126 69 F HN 0.140 nan 8.300 nan 0.000 0.481 70 V N 0.279 120.276 119.914 0.137 0.000 2.667 70 V HA 0.640 4.760 4.120 0.000 0.000 0.308 70 V C -0.435 175.707 176.094 0.079 0.000 1.048 70 V CA -1.042 61.305 62.300 0.078 0.000 0.928 70 V CB 1.629 33.467 31.823 0.025 0.000 1.004 70 V HN 0.640 nan 8.190 nan 0.000 0.444 71 D N 3.252 123.686 120.400 0.056 0.000 2.414 71 D HA 0.149 4.789 4.640 0.000 0.000 0.259 71 D C 1.262 177.581 176.300 0.030 0.000 1.269 71 D CA -0.292 53.734 54.000 0.043 0.000 1.028 71 D CB 0.435 41.255 40.800 0.034 0.000 1.093 71 D HN 0.725 nan 8.370 nan 0.000 0.545 72 R N -0.451 120.063 120.500 0.024 0.000 2.285 72 R HA 0.003 4.343 4.340 0.000 0.000 0.213 72 R C 1.154 177.462 176.300 0.012 0.000 1.068 72 R CA 0.762 56.872 56.100 0.017 0.000 1.004 72 R CB -0.653 29.656 30.300 0.014 0.000 0.873 72 R HN 0.458 nan 8.270 nan 0.000 0.467 73 L N 0.661 121.891 121.223 0.012 0.000 2.607 73 L HA 0.171 4.511 4.340 0.000 0.000 0.228 73 L C -0.263 176.610 176.870 0.006 0.000 1.123 73 L CA -0.047 54.798 54.840 0.008 0.000 0.890 73 L CB -0.061 42.003 42.059 0.008 0.000 1.103 73 L HN 0.091 nan 8.230 nan 0.000 0.468 74 D N 0.445 120.850 120.400 0.007 0.000 2.981 74 D HA -0.153 4.487 4.640 0.000 0.000 0.223 74 D C -0.212 176.089 176.300 0.003 0.000 1.151 74 D CA 0.612 54.613 54.000 0.002 0.000 0.827 74 D CB -0.771 40.025 40.800 -0.006 0.000 1.101 74 D HN 0.255 nan 8.370 nan 0.000 0.426 75 N N 0.286 118.993 118.700 0.011 0.000 2.466 75 N HA 0.308 5.049 4.740 0.000 0.000 0.294 75 N C 0.505 176.030 175.510 0.026 0.000 1.129 75 N CA -0.536 52.523 53.050 0.014 0.000 0.931 75 N CB 0.821 39.317 38.487 0.016 0.000 1.193 75 N HN 0.024 nan 8.380 nan 0.000 0.500 76 I N 1.309 121.896 120.570 0.027 0.000 2.618 76 I HA 0.017 4.187 4.170 0.000 0.000 0.284 76 I C 1.230 177.384 176.117 0.062 0.000 1.146 76 I CA 0.174 61.502 61.300 0.048 0.000 1.425 76 I CB 0.179 38.204 38.000 0.042 0.000 1.383 76 I HN 0.610 nan 8.210 nan 0.000 0.562 77 A N 6.049 128.921 122.820 0.087 0.000 2.431 77 A HA 0.213 4.533 4.320 0.000 0.000 0.239 77 A C 0.576 178.202 177.584 0.070 0.000 1.230 77 A CA 0.009 52.089 52.037 0.072 0.000 0.928 77 A CB 0.341 19.383 19.000 0.070 0.000 1.006 77 A HN 0.761 nan 8.150 nan 0.000 0.520 78 Q N -0.416 119.447 119.800 0.105 0.000 2.377 78 Q HA 0.491 4.831 4.340 0.000 0.000 0.279 78 Q C -1.649 174.429 176.000 0.131 0.000 1.049 78 Q CA -0.621 55.236 55.803 0.089 0.000 0.825 78 Q CB 2.250 31.027 28.738 0.065 0.000 1.401 78 Q HN 0.033 nan 8.270 nan 0.000 0.404 79 V N 4.537 124.517 119.914 0.110 0.000 2.458 79 V HA 0.125 4.245 4.120 0.000 0.000 0.287 79 V C -2.107 174.106 176.094 0.198 0.000 1.009 79 V CA -0.591 61.792 62.300 0.139 0.000 1.091 79 V CB 0.170 32.056 31.823 0.105 0.000 0.960 79 V HN 0.687 nan 8.190 nan 0.000 0.476 80 P HA 0.369 nan 4.420 nan 0.000 0.268 80 P C -0.434 177.115 177.300 0.415 0.000 1.204 80 P CA -0.021 63.247 63.100 0.280 0.000 0.768 80 P CB 0.548 32.363 31.700 0.192 0.000 0.842 81 R N 1.295 122.004 120.500 0.347 0.000 2.740 81 R HA 0.473 4.813 4.340 0.000 0.000 0.273 81 R C -1.039 175.445 176.300 0.307 0.000 0.998 81 R CA -1.176 55.118 56.100 0.323 0.000 0.900 81 R CB 1.532 31.936 30.300 0.173 0.000 1.223 81 R HN 0.135 nan 8.270 nan 0.000 0.466 82 V N 1.758 121.853 119.914 0.303 0.000 2.740 82 V HA 0.530 4.650 4.120 0.000 0.000 0.303 82 V C 0.881 177.052 176.094 0.128 0.000 1.054 82 V CA 1.153 63.580 62.300 0.212 0.000 1.106 82 V CB 0.903 32.833 31.823 0.178 0.000 0.957 82 V HN 1.038 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.861 108.800 0.101 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 45.147 45.100 0.078 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925