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 1tmg_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTF EYRIDRVRLF 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 0.000 176.250 176.300 -0.083 0.000 1.140 20 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 20 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 21 K N 1.921 122.246 120.400 -0.123 0.000 2.368 21 K HA 0.498 4.818 4.320 0.000 0.000 0.282 21 K C 0.462 176.803 176.600 -0.432 0.000 1.035 21 K CA 0.897 56.987 56.287 -0.327 0.000 0.973 21 K CB 0.652 32.907 32.500 -0.409 0.000 0.957 21 K HN 0.763 nan 8.250 nan 0.000 0.474 22 T N -0.196 114.047 114.554 -0.518 0.000 3.043 22 T HA 0.195 4.545 4.350 0.000 0.000 0.272 22 T C 0.065 174.470 174.700 -0.492 0.000 0.990 22 T CA -0.473 61.383 62.100 -0.406 0.000 0.897 22 T CB 0.227 69.025 68.868 -0.115 0.000 1.111 22 T HN 0.601 nan 8.240 nan 0.000 0.529 23 E N -0.142 119.594 120.200 -0.773 0.000 2.356 23 E HA 0.409 4.759 4.350 0.000 0.000 0.275 23 E C -1.688 174.587 176.600 -0.542 0.000 0.904 23 E CA -0.928 55.247 56.400 -0.375 0.000 0.757 23 E CB 1.633 31.232 29.700 -0.168 0.000 1.232 23 E HN 0.356 nan 8.360 nan 0.000 0.442 24 W N 5.617 126.931 121.300 0.024 0.000 1.890 24 W HA 0.218 4.878 4.660 -0.000 0.000 0.293 24 W C -2.169 174.363 176.519 0.022 0.000 0.895 24 W CA -1.300 56.057 57.345 0.020 0.000 1.968 24 W CB 1.320 30.791 29.460 0.018 0.000 2.198 24 W HN 0.499 nan 8.180 nan 0.000 0.401 25 P HA -0.226 nan 4.420 nan 0.000 0.220 25 P C 1.449 178.810 177.300 0.102 0.000 1.148 25 P CA 1.783 64.944 63.100 0.102 0.000 0.803 25 P CB 0.159 31.887 31.700 0.047 0.000 0.782 26 E N 0.585 120.853 120.200 0.113 0.000 2.409 26 E HA -0.098 4.252 4.350 0.000 0.000 0.198 26 E C 1.745 178.406 176.600 0.101 0.000 1.024 26 E CA 0.615 57.072 56.400 0.095 0.000 0.861 26 E CB -1.018 28.737 29.700 0.091 0.000 0.788 26 E HN 0.335 nan 8.360 nan 0.000 0.521 27 L N 1.171 122.474 121.223 0.133 0.000 2.558 27 L HA 0.116 4.456 4.340 0.000 0.000 0.225 27 L C 0.623 177.536 176.870 0.072 0.000 1.128 27 L CA -0.221 54.675 54.840 0.094 0.000 0.868 27 L CB 0.382 42.495 42.059 0.090 0.000 1.006 27 L HN -0.123 nan 8.230 nan 0.000 0.454 28 V N 1.096 121.058 119.914 0.080 0.000 2.599 28 V HA 0.165 4.285 4.120 0.000 0.000 0.300 28 V C 1.401 177.524 176.094 0.048 0.000 1.034 28 V CA 1.199 63.538 62.300 0.066 0.000 1.115 28 V CB 0.426 32.288 31.823 0.064 0.000 0.934 28 V HN 0.638 nan 8.190 nan 0.000 0.485 29 G N 3.739 112.564 108.800 0.042 0.000 2.199 29 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 29 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 29 G C 0.332 175.247 174.900 0.025 0.000 0.982 29 G CA 0.003 45.122 45.100 0.031 0.000 0.632 29 G HN 0.544 nan 8.290 nan 0.000 0.529 30 K N 1.372 121.788 120.400 0.025 0.000 2.102 30 K HA 0.557 4.877 4.320 0.000 0.000 0.244 30 K C 1.166 177.770 176.600 0.008 0.000 1.021 30 K CA 0.249 56.545 56.287 0.015 0.000 0.913 30 K CB 0.889 33.398 32.500 0.014 0.000 1.062 30 K HN 0.667 nan 8.250 nan 0.000 0.485 31 S N -0.741 114.959 115.700 -0.000 0.000 2.573 31 S HA -0.020 4.450 4.470 0.000 0.000 0.277 31 S C 1.334 175.923 174.600 -0.018 0.000 1.346 31 S CA -0.559 57.637 58.200 -0.007 0.000 1.034 31 S CB 0.927 64.121 63.200 -0.010 0.000 0.879 31 S HN 0.391 nan 8.310 nan 0.000 0.528 32 V N 1.881 121.782 119.914 -0.022 0.000 2.469 32 V HA -0.168 3.952 4.120 0.000 0.000 0.251 32 V C 2.215 178.278 176.094 -0.052 0.000 1.064 32 V CA 2.485 64.761 62.300 -0.040 0.000 1.066 32 V CB -1.076 30.723 31.823 -0.040 0.000 0.667 32 V HN 0.962 nan 8.190 nan 0.000 0.461 33 E N 0.131 120.306 120.200 -0.041 0.000 2.047 33 E HA -0.235 4.115 4.350 0.000 0.000 0.191 33 E C 2.178 178.749 176.600 -0.049 0.000 0.987 33 E CA 1.712 58.086 56.400 -0.043 0.000 0.799 33 E CB -0.299 29.382 29.700 -0.031 0.000 0.752 33 E HN 0.791 nan 8.360 nan 0.000 0.449 34 E N 0.282 120.458 120.200 -0.039 0.000 2.077 34 E HA -0.200 4.150 4.350 0.000 0.000 0.193 34 E C 1.987 178.550 176.600 -0.063 0.000 0.989 34 E CA 1.006 57.383 56.400 -0.038 0.000 0.800 34 E CB -0.117 29.571 29.700 -0.020 0.000 0.746 34 E HN 0.245 nan 8.360 nan 0.000 0.452 35 A N 1.377 124.153 122.820 -0.074 0.000 1.883 35 A HA -0.252 4.068 4.320 0.000 0.000 0.217 35 A C 2.058 179.529 177.584 -0.187 0.000 1.186 35 A CA 1.919 53.880 52.037 -0.126 0.000 0.624 35 A CB -0.458 18.476 19.000 -0.109 0.000 0.822 35 A HN 0.178 nan 8.150 nan 0.000 0.444 36 K N -0.493 119.818 120.400 -0.148 0.000 2.032 36 K HA -0.193 4.127 4.320 0.000 0.000 0.209 36 K C 2.256 178.771 176.600 -0.143 0.000 1.048 36 K CA 1.760 57.954 56.287 -0.155 0.000 0.927 36 K CB -0.176 32.257 32.500 -0.111 0.000 0.712 36 K HN 0.538 nan 8.250 nan 0.000 0.441 37 K N 0.972 121.310 120.400 -0.103 0.000 2.032 37 K HA -0.151 4.169 4.320 0.000 0.000 0.209 37 K C 1.970 178.521 176.600 -0.083 0.000 1.048 37 K CA 1.391 57.633 56.287 -0.076 0.000 0.927 37 K CB -0.009 32.462 32.500 -0.049 0.000 0.712 37 K HN -0.073 nan 8.250 nan 0.000 0.441 38 V N 1.387 121.241 119.914 -0.100 0.000 2.358 38 V HA -0.241 3.879 4.120 0.000 0.000 0.246 38 V C 2.277 178.280 176.094 -0.152 0.000 1.047 38 V CA 1.754 64.005 62.300 -0.081 0.000 1.035 38 V CB -0.324 31.466 31.823 -0.054 0.000 0.658 38 V HN 0.323 nan 8.190 nan 0.000 0.452 39 I N -0.469 119.885 120.570 -0.361 0.000 2.286 39 I HA -0.241 3.929 4.170 0.000 0.000 0.248 39 I C 2.185 178.167 176.117 -0.225 0.000 1.115 39 I CA 1.531 62.499 61.300 -0.554 0.000 1.392 39 I CB -0.218 37.291 38.000 -0.819 0.000 1.065 39 I HN 0.245 nan 8.210 nan 0.000 0.418 40 L N -0.205 120.924 121.223 -0.157 0.000 2.291 40 L HA -0.172 4.168 4.340 0.000 0.000 0.214 40 L C 2.456 179.311 176.870 -0.026 0.000 1.120 40 L CA 0.934 55.727 54.840 -0.079 0.000 0.799 40 L CB -0.459 41.555 42.059 -0.075 0.000 0.925 40 L HN 0.328 nan 8.230 nan 0.000 0.446 41 Q N -0.263 119.530 119.800 -0.012 0.000 2.123 41 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 41 Q C 1.428 177.467 176.000 0.065 0.000 0.966 41 Q CA 1.253 57.071 55.803 0.025 0.000 0.845 41 Q CB 0.059 28.816 28.738 0.032 0.000 0.907 41 Q HN 0.471 nan 8.270 nan 0.000 0.439 42 D N 0.253 120.725 120.400 0.119 0.000 2.249 42 D HA -0.019 4.621 4.640 0.000 0.000 0.205 42 D C 0.521 176.926 176.300 0.175 0.000 0.962 42 D CA 0.963 55.082 54.000 0.199 0.000 0.860 42 D CB 0.288 41.346 40.800 0.429 0.000 0.955 42 D HN -0.003 nan 8.370 nan 0.000 0.505 43 K N 0.353 120.832 120.400 0.132 0.000 2.992 43 K HA 0.193 4.513 4.320 0.000 0.000 0.178 43 K C -2.364 174.256 176.600 0.033 0.000 1.122 43 K CA -1.272 55.078 56.287 0.105 0.000 0.926 43 K CB 1.751 34.355 32.500 0.172 0.000 1.121 43 K HN -0.287 nan 8.250 nan 0.000 0.610 44 P HA -0.110 nan 4.420 nan 0.000 0.221 44 P C 0.512 177.808 177.300 -0.008 0.000 1.145 44 P CA 0.817 63.918 63.100 0.001 0.000 0.795 44 P CB 0.304 32.008 31.700 0.007 0.000 0.775 45 A N -1.094 121.726 122.820 -0.000 0.000 2.345 45 A HA 0.496 4.816 4.320 0.000 0.000 0.225 45 A C 1.048 178.623 177.584 -0.016 0.000 1.243 45 A CA -0.067 51.966 52.037 -0.007 0.000 0.875 45 A CB -0.862 18.139 19.000 0.000 0.000 0.929 45 A HN 0.186 nan 8.150 nan 0.000 0.502 46 A N 0.445 123.252 122.820 -0.022 0.000 2.531 46 A HA 0.380 4.701 4.320 0.000 0.000 0.236 46 A C 0.083 177.635 177.584 -0.054 0.000 1.062 46 A CA 0.157 52.170 52.037 -0.039 0.000 0.760 46 A CB 0.114 19.073 19.000 -0.068 0.000 0.995 46 A HN 0.370 nan 8.150 nan 0.000 0.501 47 Q N 1.902 121.669 119.800 -0.055 0.000 2.421 47 Q HA 0.388 4.728 4.340 0.000 0.000 0.242 47 Q C -0.680 175.273 176.000 -0.080 0.000 1.024 47 Q CA 0.305 56.072 55.803 -0.060 0.000 0.891 47 Q CB 0.910 29.618 28.738 -0.050 0.000 1.222 47 Q HN 0.643 nan 8.270 nan 0.000 0.483 48 I N 3.717 124.231 120.570 -0.093 0.000 2.353 48 I HA 0.348 4.518 4.170 0.000 0.000 0.293 48 I C -0.154 175.894 176.117 -0.115 0.000 0.992 48 I CA -0.690 60.539 61.300 -0.119 0.000 1.268 48 I CB 0.921 38.839 38.000 -0.136 0.000 1.387 48 I HN 0.377 nan 8.210 nan 0.000 0.478 49 I N 6.761 127.247 120.570 -0.139 0.000 2.466 49 I HA 0.286 4.456 4.170 0.000 0.000 0.289 49 I C -0.397 175.599 176.117 -0.201 0.000 1.026 49 I CA -0.561 60.653 61.300 -0.143 0.000 1.078 49 I CB 1.985 39.910 38.000 -0.125 0.000 1.249 49 I HN 0.122 nan 8.210 nan 0.000 0.429 50 V N 7.216 127.030 119.914 -0.168 0.000 2.432 50 V HA 0.499 4.619 4.120 0.000 0.000 0.275 50 V C 0.034 176.017 176.094 -0.185 0.000 1.043 50 V CA -0.356 61.834 62.300 -0.184 0.000 0.925 50 V CB 1.091 32.843 31.823 -0.117 0.000 0.985 50 V HN 0.467 nan 8.190 nan 0.000 0.466 51 L N 6.166 127.231 121.223 -0.264 0.000 2.350 51 L HA 0.593 4.933 4.340 0.000 0.000 0.260 51 L C -2.678 174.185 176.870 -0.012 0.000 1.015 51 L CA -2.155 52.587 54.840 -0.165 0.000 0.821 51 L CB 2.901 44.795 42.059 -0.275 0.000 1.370 51 L HN 0.385 nan 8.230 nan 0.000 0.416 52 P HA 0.073 nan 4.420 nan 0.000 0.276 52 P C -0.366 177.102 177.300 0.280 0.000 1.230 52 P CA -0.148 63.035 63.100 0.139 0.000 0.776 52 P CB 1.046 32.799 31.700 0.088 0.000 0.888 53 V N 3.633 123.698 119.914 0.252 0.000 2.872 53 V HA 0.284 4.404 4.120 0.000 0.000 0.307 53 V C 1.407 177.557 176.094 0.094 0.000 1.072 53 V CA 1.808 64.229 62.300 0.201 0.000 1.148 53 V CB -0.302 31.597 31.823 0.126 0.000 0.954 53 V HN 0.987 nan 8.190 nan 0.000 0.490 54 G N 3.519 112.328 108.800 0.015 0.000 2.143 54 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 54 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 54 G C 0.164 175.081 174.900 0.027 0.000 0.991 54 G CA 0.542 45.644 45.100 0.005 0.000 0.689 54 G HN 1.535 nan 8.290 nan 0.000 0.522 55 T N -1.512 113.081 114.554 0.065 0.000 2.936 55 T HA 0.780 5.130 4.350 0.000 0.000 0.282 55 T C 0.403 175.135 174.700 0.053 0.000 1.003 55 T CA -1.083 61.063 62.100 0.077 0.000 1.005 55 T CB 2.260 71.209 68.868 0.135 0.000 1.097 55 T HN 0.233 nan 8.240 nan 0.000 0.532 56 I N 2.211 122.802 120.570 0.034 0.000 2.428 56 I HA 0.512 4.682 4.170 0.000 0.000 0.296 56 I C 0.365 176.502 176.117 0.033 0.000 0.985 56 I CA -0.694 60.602 61.300 -0.007 0.000 1.260 56 I CB 1.286 39.253 38.000 -0.055 0.000 1.389 56 I HN 0.777 nan 8.210 nan 0.000 0.484 57 V N 1.850 121.783 119.914 0.032 0.000 3.040 57 V HA 0.659 4.779 4.120 0.000 0.000 0.312 57 V C 0.138 176.256 176.094 0.041 0.000 1.115 57 V CA -0.885 61.485 62.300 0.117 0.000 0.998 57 V CB 1.429 33.440 31.823 0.314 0.000 1.042 57 V HN 0.853 nan 8.190 nan 0.000 0.433 58 T N -0.391 114.222 114.554 0.099 0.000 2.937 58 T HA 0.303 4.653 4.350 0.000 0.000 0.316 58 T C -0.094 174.828 174.700 0.370 0.000 1.079 58 T CA 0.252 62.424 62.100 0.120 0.000 1.131 58 T CB 0.060 68.992 68.868 0.107 0.000 1.000 58 T HN 0.604 nan 8.240 nan 0.000 0.549 59 F N 1.880 121.869 119.950 0.066 0.000 2.925 59 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 59 F C 1.008 176.861 175.800 0.088 0.000 1.189 59 F CA -1.568 56.477 58.000 0.076 0.000 1.346 59 F CB -0.565 38.468 39.000 0.056 0.000 0.954 59 F HN 0.738 nan 8.300 nan 0.000 0.506 60 E N 0.032 120.386 120.200 0.256 0.000 2.283 60 E HA 0.076 4.426 4.350 0.000 0.000 0.267 60 E C -1.616 175.108 176.600 0.207 0.000 1.045 60 E CA -0.437 56.077 56.400 0.190 0.000 0.884 60 E CB 1.661 31.440 29.700 0.132 0.000 1.106 60 E HN 0.238 nan 8.360 nan 0.000 0.408 61 Y N 1.773 122.104 120.300 0.052 0.000 2.334 61 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 61 Y C -0.694 175.227 175.900 0.036 0.000 0.960 61 Y CA -0.824 57.297 58.100 0.035 0.000 1.164 61 Y CB 0.989 39.459 38.460 0.016 0.000 1.155 61 Y HN 0.353 nan 8.280 nan 0.000 0.478 62 R N 7.586 127.837 120.500 -0.414 0.000 2.388 62 R HA 0.255 4.595 4.340 0.000 0.000 0.314 62 R C 0.619 176.632 176.300 -0.479 0.000 0.959 62 R CA -0.422 55.496 56.100 -0.305 0.000 0.851 62 R CB 1.504 31.720 30.300 -0.140 0.000 1.168 62 R HN 1.021 nan 8.270 nan 0.000 0.472 63 I N 2.219 122.554 120.570 -0.391 0.000 2.756 63 I HA -0.213 3.957 4.170 0.000 0.000 0.262 63 I C 1.310 177.351 176.117 -0.127 0.000 1.225 63 I CA 1.496 62.627 61.300 -0.282 0.000 1.472 63 I CB 0.259 38.215 38.000 -0.073 0.000 1.094 63 I HN 0.535 nan 8.210 nan 0.000 0.454 64 D N 0.323 120.662 120.400 -0.102 0.000 2.350 64 D HA -0.106 4.534 4.640 0.000 0.000 0.213 64 D C 1.077 177.344 176.300 -0.056 0.000 1.031 64 D CA -0.080 53.889 54.000 -0.052 0.000 0.861 64 D CB -0.066 40.710 40.800 -0.040 0.000 0.926 64 D HN 0.292 nan 8.370 nan 0.000 0.520 65 R N 0.482 120.930 120.500 -0.085 0.000 2.474 65 R HA 0.485 4.825 4.340 0.000 0.000 0.295 65 R C -1.461 174.809 176.300 -0.050 0.000 0.980 65 R CA -0.587 55.470 56.100 -0.072 0.000 0.934 65 R CB 1.729 31.982 30.300 -0.079 0.000 1.101 65 R HN -0.178 nan 8.270 nan 0.000 0.469 66 V N 5.035 124.912 119.914 -0.062 0.000 2.447 66 V HA 0.389 4.509 4.120 0.000 0.000 0.292 66 V C -0.275 175.757 176.094 -0.103 0.000 1.021 66 V CA -0.802 61.466 62.300 -0.054 0.000 0.850 66 V CB 1.448 33.195 31.823 -0.127 0.000 1.005 66 V HN 0.801 nan 8.190 nan 0.000 0.426 67 R N 4.314 124.761 120.500 -0.089 0.000 2.390 67 R HA 0.618 4.958 4.340 0.000 0.000 0.291 67 R C -0.910 175.224 176.300 -0.278 0.000 1.070 67 R CA -0.350 55.601 56.100 -0.248 0.000 1.014 67 R CB 0.984 31.098 30.300 -0.310 0.000 1.007 67 R HN 0.571 nan 8.270 nan 0.000 0.466 68 L N 4.539 125.544 121.223 -0.364 0.000 2.298 68 L HA 0.394 4.734 4.340 0.000 0.000 0.284 68 L C -0.845 175.818 176.870 -0.345 0.000 1.013 68 L CA -0.552 54.146 54.840 -0.238 0.000 0.824 68 L CB 0.825 42.786 42.059 -0.163 0.000 1.221 68 L HN 0.456 nan 8.230 nan 0.000 0.418 69 F N 3.490 123.445 119.950 0.009 0.000 2.404 69 F HA 0.379 4.907 4.527 0.000 0.000 0.358 69 F C 0.460 176.266 175.800 0.010 0.000 1.120 69 F CA -0.703 57.306 58.000 0.015 0.000 1.144 69 F CB 1.383 40.400 39.000 0.029 0.000 1.133 69 F HN 0.145 nan 8.300 nan 0.000 0.495 70 V N 0.287 120.282 119.914 0.135 0.000 2.630 70 V HA 0.634 4.754 4.120 0.000 0.000 0.305 70 V C -0.361 175.784 176.094 0.085 0.000 1.046 70 V CA -1.035 61.314 62.300 0.082 0.000 0.934 70 V CB 1.576 33.415 31.823 0.026 0.000 1.003 70 V HN 0.627 nan 8.190 nan 0.000 0.451 71 D N 3.167 123.604 120.400 0.062 0.000 2.447 71 D HA 0.163 4.803 4.640 0.000 0.000 0.265 71 D C 1.234 177.555 176.300 0.035 0.000 1.250 71 D CA -0.313 53.717 54.000 0.049 0.000 1.046 71 D CB 0.427 41.251 40.800 0.040 0.000 1.095 71 D HN 0.719 nan 8.370 nan 0.000 0.555 72 R N -0.551 119.966 120.500 0.028 0.000 2.285 72 R HA 0.023 4.363 4.340 0.000 0.000 0.213 72 R C 1.231 177.540 176.300 0.015 0.000 1.068 72 R CA 0.770 56.882 56.100 0.021 0.000 1.004 72 R CB -0.627 29.683 30.300 0.018 0.000 0.873 72 R HN 0.439 nan 8.270 nan 0.000 0.467 73 L N 0.502 121.734 121.223 0.015 0.000 2.607 73 L HA 0.153 4.493 4.340 0.000 0.000 0.228 73 L C -0.155 176.720 176.870 0.008 0.000 1.123 73 L CA 0.022 54.868 54.840 0.011 0.000 0.890 73 L CB -0.094 41.972 42.059 0.011 0.000 1.103 73 L HN 0.136 nan 8.230 nan 0.000 0.468 74 D N 0.412 120.819 120.400 0.010 0.000 3.017 74 D HA -0.149 4.491 4.640 0.000 0.000 0.220 74 D C -0.205 176.098 176.300 0.005 0.000 1.141 74 D CA 0.531 54.534 54.000 0.005 0.000 0.848 74 D CB -0.746 40.052 40.800 -0.004 0.000 1.102 74 D HN 0.260 nan 8.370 nan 0.000 0.427 75 N N 0.293 119.002 118.700 0.014 0.000 2.466 75 N HA 0.311 5.051 4.740 0.000 0.000 0.294 75 N C 0.545 176.073 175.510 0.030 0.000 1.129 75 N CA -0.527 52.534 53.050 0.017 0.000 0.931 75 N CB 0.766 39.265 38.487 0.019 0.000 1.193 75 N HN 0.035 nan 8.380 nan 0.000 0.500 76 I N 1.317 121.905 120.570 0.031 0.000 2.598 76 I HA 0.013 4.183 4.170 0.000 0.000 0.284 76 I C 1.234 177.391 176.117 0.067 0.000 1.140 76 I CA 0.167 61.498 61.300 0.052 0.000 1.420 76 I CB 0.116 38.144 38.000 0.046 0.000 1.387 76 I HN 0.608 nan 8.210 nan 0.000 0.553 77 A N 6.065 128.941 122.820 0.094 0.000 2.382 77 A HA 0.202 4.522 4.320 0.000 0.000 0.228 77 A C 0.662 178.294 177.584 0.081 0.000 1.217 77 A CA 0.069 52.154 52.037 0.081 0.000 0.923 77 A CB 0.334 19.383 19.000 0.081 0.000 0.979 77 A HN 0.762 nan 8.150 nan 0.000 0.515 78 Q N -0.639 119.229 119.800 0.114 0.000 2.418 78 Q HA 0.490 4.830 4.340 0.000 0.000 0.282 78 Q C -1.586 174.494 176.000 0.134 0.000 1.044 78 Q CA -0.651 55.212 55.803 0.100 0.000 0.813 78 Q CB 2.403 31.197 28.738 0.094 0.000 1.428 78 Q HN 0.049 nan 8.270 nan 0.000 0.402 79 V N 4.370 124.353 119.914 0.115 0.000 2.458 79 V HA 0.108 4.228 4.120 0.000 0.000 0.287 79 V C -2.116 174.098 176.094 0.201 0.000 1.009 79 V CA -0.581 61.805 62.300 0.143 0.000 1.091 79 V CB 0.153 32.042 31.823 0.110 0.000 0.960 79 V HN 0.679 nan 8.190 nan 0.000 0.476 80 P HA 0.304 nan 4.420 nan 0.000 0.271 80 P C -0.487 177.060 177.300 0.411 0.000 1.216 80 P CA -0.116 63.151 63.100 0.278 0.000 0.771 80 P CB 0.455 32.271 31.700 0.193 0.000 0.864 81 R N 0.852 121.562 120.500 0.350 0.000 2.739 81 R HA 0.622 4.962 4.340 0.000 0.000 0.271 81 R C -0.833 175.651 176.300 0.307 0.000 1.010 81 R CA -1.246 55.059 56.100 0.341 0.000 0.897 81 R CB 0.771 31.189 30.300 0.197 0.000 1.236 81 R HN 0.220 nan 8.270 nan 0.000 0.466 82 V N -0.408 119.683 119.914 0.295 0.000 2.740 82 V HA 0.755 4.875 4.120 0.000 0.000 0.303 82 V C 0.501 176.626 176.094 0.052 0.000 1.054 82 V CA 1.103 63.501 62.300 0.162 0.000 1.106 82 V CB 0.229 32.133 31.823 0.135 0.000 0.957 82 V HN 1.228 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.733 108.800 -0.112 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 44.926 45.100 -0.290 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925