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 1y33_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVPM 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 0.000 176.240 176.300 -0.100 0.000 1.140 20 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 20 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 21 K N 1.397 121.713 120.400 -0.141 0.000 2.378 21 K HA 0.456 4.776 4.320 0.000 0.000 0.288 21 K C 0.537 176.863 176.600 -0.457 0.000 1.057 21 K CA 0.919 57.013 56.287 -0.323 0.000 0.971 21 K CB 0.398 32.684 32.500 -0.357 0.000 0.975 21 K HN 0.756 nan 8.250 nan 0.000 0.475 22 T N 0.370 114.629 114.554 -0.492 0.000 3.043 22 T HA 0.206 4.556 4.350 0.000 0.000 0.272 22 T C -0.283 174.141 174.700 -0.461 0.000 0.990 22 T CA -0.475 61.384 62.100 -0.402 0.000 0.897 22 T CB 0.081 68.892 68.868 -0.095 0.000 1.111 22 T HN 0.585 nan 8.240 nan 0.000 0.529 23 E N 0.147 119.938 120.200 -0.682 0.000 2.383 23 E HA 0.322 4.672 4.350 0.000 0.000 0.275 23 E C -1.441 174.904 176.600 -0.425 0.000 0.918 23 E CA -0.927 55.298 56.400 -0.291 0.000 0.764 23 E CB 1.668 31.322 29.700 -0.077 0.000 1.252 23 E HN 0.309 nan 8.360 nan 0.000 0.449 24 W N 2.717 124.035 121.300 0.029 0.000 1.890 24 W HA 0.193 4.853 4.660 -0.000 0.000 0.293 24 W C -2.190 174.344 176.519 0.025 0.000 0.895 24 W CA -1.431 55.928 57.345 0.023 0.000 1.968 24 W CB 1.102 30.573 29.460 0.019 0.000 2.198 24 W HN 0.474 nan 8.180 nan 0.000 0.401 25 P HA -0.227 nan 4.420 nan 0.000 0.222 25 P C 1.461 178.824 177.300 0.105 0.000 1.147 25 P CA 1.745 64.911 63.100 0.110 0.000 0.790 25 P CB 0.145 31.879 31.700 0.057 0.000 0.780 26 E N 0.637 120.904 120.200 0.112 0.000 2.409 26 E HA -0.108 4.242 4.350 0.000 0.000 0.198 26 E C 1.739 178.400 176.600 0.101 0.000 1.024 26 E CA 0.654 57.111 56.400 0.094 0.000 0.861 26 E CB -1.013 28.741 29.700 0.090 0.000 0.788 26 E HN 0.338 nan 8.360 nan 0.000 0.521 27 L N 1.103 122.406 121.223 0.133 0.000 2.509 27 L HA 0.116 4.456 4.340 0.000 0.000 0.222 27 L C 0.699 177.611 176.870 0.070 0.000 1.123 27 L CA -0.205 54.691 54.840 0.095 0.000 0.856 27 L CB 0.364 42.478 42.059 0.091 0.000 0.985 27 L HN -0.119 nan 8.230 nan 0.000 0.456 28 V N 1.032 120.993 119.914 0.078 0.000 2.673 28 V HA 0.165 4.285 4.120 0.000 0.000 0.303 28 V C 1.418 177.540 176.094 0.046 0.000 1.046 28 V CA 1.192 63.530 62.300 0.064 0.000 1.126 28 V CB 0.501 32.361 31.823 0.062 0.000 0.934 28 V HN 0.634 nan 8.190 nan 0.000 0.487 29 G N 3.602 112.425 108.800 0.039 0.000 2.199 29 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 29 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 29 G C 0.329 175.243 174.900 0.023 0.000 0.982 29 G CA 0.068 45.185 45.100 0.029 0.000 0.632 29 G HN 0.543 nan 8.290 nan 0.000 0.529 30 K N 1.298 121.711 120.400 0.023 0.000 2.098 30 K HA 0.577 4.897 4.320 0.000 0.000 0.244 30 K C 1.144 177.747 176.600 0.006 0.000 1.014 30 K CA 0.220 56.515 56.287 0.014 0.000 0.917 30 K CB 0.909 33.416 32.500 0.013 0.000 1.072 30 K HN 0.645 nan 8.250 nan 0.000 0.477 31 S N -0.774 114.925 115.700 -0.001 0.000 2.579 31 S HA -0.012 4.458 4.470 0.000 0.000 0.275 31 S C 1.322 175.910 174.600 -0.020 0.000 1.345 31 S CA -0.566 57.629 58.200 -0.008 0.000 1.031 31 S CB 0.934 64.127 63.200 -0.011 0.000 0.892 31 S HN 0.383 nan 8.310 nan 0.000 0.529 32 V N 1.899 121.799 119.914 -0.024 0.000 2.490 32 V HA -0.159 3.961 4.120 0.000 0.000 0.250 32 V C 2.229 178.291 176.094 -0.054 0.000 1.061 32 V CA 2.450 64.725 62.300 -0.042 0.000 1.064 32 V CB -1.077 30.722 31.823 -0.041 0.000 0.670 32 V HN 0.966 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 -0.249 4.101 4.350 0.000 0.000 0.192 33 E C 2.193 178.764 176.600 -0.049 0.000 0.991 33 E CA 1.805 58.179 56.400 -0.044 0.000 0.799 33 E CB -0.292 29.389 29.700 -0.031 0.000 0.748 33 E HN 0.788 nan 8.360 nan 0.000 0.449 34 E N 0.166 120.342 120.200 -0.039 0.000 2.072 34 E HA -0.181 4.169 4.350 0.000 0.000 0.191 34 E C 1.990 178.553 176.600 -0.061 0.000 0.985 34 E CA 0.932 57.310 56.400 -0.037 0.000 0.801 34 E CB -0.103 29.586 29.700 -0.019 0.000 0.750 34 E HN 0.246 nan 8.360 nan 0.000 0.452 35 A N 1.456 124.233 122.820 -0.072 0.000 1.883 35 A HA -0.241 4.079 4.320 0.000 0.000 0.217 35 A C 2.045 179.518 177.584 -0.186 0.000 1.186 35 A CA 1.855 53.817 52.037 -0.125 0.000 0.624 35 A CB -0.426 18.509 19.000 -0.110 0.000 0.822 35 A HN 0.170 nan 8.150 nan 0.000 0.444 36 K N -0.455 119.856 120.400 -0.149 0.000 2.063 36 K HA -0.186 4.134 4.320 0.000 0.000 0.208 36 K C 2.252 178.766 176.600 -0.144 0.000 1.048 36 K CA 1.707 57.899 56.287 -0.158 0.000 0.928 36 K CB -0.175 32.257 32.500 -0.114 0.000 0.713 36 K HN 0.532 nan 8.250 nan 0.000 0.442 37 K N 1.024 121.362 120.400 -0.103 0.000 2.026 37 K HA -0.137 4.183 4.320 0.000 0.000 0.208 37 K C 1.992 178.545 176.600 -0.078 0.000 1.048 37 K CA 1.252 57.495 56.287 -0.075 0.000 0.929 37 K CB 0.034 32.505 32.500 -0.048 0.000 0.713 37 K HN -0.069 nan 8.250 nan 0.000 0.439 38 V N 1.460 121.318 119.914 -0.093 0.000 2.307 38 V HA -0.236 3.884 4.120 0.000 0.000 0.245 38 V C 2.275 178.288 176.094 -0.135 0.000 1.045 38 V CA 1.682 63.941 62.300 -0.067 0.000 1.024 38 V CB -0.297 31.502 31.823 -0.040 0.000 0.651 38 V HN 0.313 nan 8.190 nan 0.000 0.449 39 I N -0.314 120.041 120.570 -0.359 0.000 2.208 39 I HA -0.274 3.896 4.170 0.000 0.000 0.245 39 I C 2.220 178.206 176.117 -0.219 0.000 1.097 39 I CA 1.653 62.619 61.300 -0.557 0.000 1.363 39 I CB -0.299 37.195 38.000 -0.845 0.000 1.051 39 I HN 0.247 nan 8.210 nan 0.000 0.413 40 L N -0.165 120.964 121.223 -0.157 0.000 2.275 40 L HA -0.205 4.135 4.340 0.000 0.000 0.215 40 L C 2.508 179.366 176.870 -0.021 0.000 1.119 40 L CA 1.044 55.839 54.840 -0.076 0.000 0.790 40 L CB -0.555 41.460 42.059 -0.074 0.000 0.919 40 L HN 0.340 nan 8.230 nan 0.000 0.443 41 Q N -0.243 119.554 119.800 -0.005 0.000 2.083 41 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 41 Q C 1.531 177.574 176.000 0.072 0.000 0.969 41 Q CA 1.312 57.133 55.803 0.031 0.000 0.838 41 Q CB 0.017 28.778 28.738 0.038 0.000 0.900 41 Q HN 0.476 nan 8.270 nan 0.000 0.436 42 D N 0.268 120.746 120.400 0.131 0.000 2.234 42 D HA -0.025 4.615 4.640 0.000 0.000 0.205 42 D C 0.520 176.928 176.300 0.181 0.000 0.962 42 D CA 1.028 55.153 54.000 0.209 0.000 0.855 42 D CB 0.262 41.331 40.800 0.448 0.000 0.951 42 D HN -0.009 nan 8.370 nan 0.000 0.500 43 K N 0.204 120.687 120.400 0.140 0.000 2.950 43 K HA 0.175 4.495 4.320 0.000 0.000 0.199 43 K C -2.336 174.285 176.600 0.035 0.000 1.144 43 K CA -1.271 55.082 56.287 0.109 0.000 0.983 43 K CB 1.774 34.383 32.500 0.182 0.000 1.187 43 K HN -0.279 nan 8.250 nan 0.000 0.595 44 P HA -0.127 nan 4.420 nan 0.000 0.219 44 P C 0.671 177.966 177.300 -0.008 0.000 1.146 44 P CA 0.894 63.995 63.100 0.002 0.000 0.808 44 P CB 0.282 31.986 31.700 0.007 0.000 0.779 45 A N -0.906 121.914 122.820 -0.000 0.000 2.251 45 A HA 0.430 4.750 4.320 0.000 0.000 0.209 45 A C 1.138 178.711 177.584 -0.018 0.000 1.187 45 A CA 0.097 52.129 52.037 -0.008 0.000 0.823 45 A CB -1.014 17.985 19.000 -0.001 0.000 0.846 45 A HN 0.208 nan 8.150 nan 0.000 0.486 46 A N 0.115 122.921 122.820 -0.023 0.000 2.565 46 A HA 0.262 4.582 4.320 0.000 0.000 0.237 46 A C 0.230 177.778 177.584 -0.060 0.000 1.053 46 A CA 0.266 52.277 52.037 -0.043 0.000 0.755 46 A CB -0.130 18.827 19.000 -0.072 0.000 0.980 46 A HN 0.567 nan 8.150 nan 0.000 0.506 47 Q N 1.416 121.179 119.800 -0.063 0.000 2.390 47 Q HA 0.445 4.785 4.340 0.000 0.000 0.249 47 Q C -0.781 175.165 176.000 -0.090 0.000 0.996 47 Q CA 0.133 55.895 55.803 -0.069 0.000 0.899 47 Q CB 0.926 29.629 28.738 -0.058 0.000 1.216 47 Q HN 0.702 nan 8.270 nan 0.000 0.465 48 I N 3.758 124.267 120.570 -0.102 0.000 2.353 48 I HA 0.325 4.495 4.170 0.000 0.000 0.293 48 I C -0.364 175.678 176.117 -0.124 0.000 0.992 48 I CA -0.624 60.599 61.300 -0.129 0.000 1.268 48 I CB 0.999 38.913 38.000 -0.143 0.000 1.387 48 I HN 0.464 nan 8.210 nan 0.000 0.478 49 I N 6.604 127.083 120.570 -0.152 0.000 2.447 49 I HA 0.276 4.446 4.170 0.000 0.000 0.287 49 I C -0.498 175.492 176.117 -0.213 0.000 1.023 49 I CA -0.444 60.761 61.300 -0.158 0.000 1.083 49 I CB 2.045 39.956 38.000 -0.147 0.000 1.245 49 I HN 0.148 nan 8.210 nan 0.000 0.434 50 V N 7.499 127.308 119.914 -0.174 0.000 2.394 50 V HA 0.551 4.671 4.120 0.000 0.000 0.282 50 V C -0.063 175.926 176.094 -0.175 0.000 1.031 50 V CA -0.439 61.752 62.300 -0.183 0.000 0.881 50 V CB 1.337 33.090 31.823 -0.117 0.000 0.982 50 V HN 0.465 nan 8.190 nan 0.000 0.451 51 L N 5.714 126.802 121.223 -0.224 0.000 2.424 51 L HA 0.571 4.911 4.340 0.000 0.000 0.258 51 L C -2.743 174.141 176.870 0.024 0.000 0.995 51 L CA -2.109 52.657 54.840 -0.122 0.000 0.821 51 L CB 3.046 44.981 42.059 -0.206 0.000 1.383 51 L HN 0.381 nan 8.230 nan 0.000 0.410 52 P HA 0.054 nan 4.420 nan 0.000 0.271 52 P C -0.299 177.163 177.300 0.271 0.000 1.216 52 P CA -0.087 63.096 63.100 0.139 0.000 0.771 52 P CB 0.938 32.690 31.700 0.087 0.000 0.864 53 V N 3.641 123.695 119.914 0.233 0.000 2.872 53 V HA 0.270 4.390 4.120 0.000 0.000 0.307 53 V C 1.437 177.560 176.094 0.048 0.000 1.072 53 V CA 1.848 64.240 62.300 0.155 0.000 1.148 53 V CB -0.269 31.606 31.823 0.087 0.000 0.954 53 V HN 0.990 nan 8.190 nan 0.000 0.490 54 G N 3.479 112.247 108.800 -0.054 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 0.167 175.062 174.900 -0.007 0.000 0.991 54 G CA 0.564 45.639 45.100 -0.042 0.000 0.689 54 G HN 1.512 nan 8.290 nan 0.000 0.522 55 T N -1.612 112.958 114.554 0.028 0.000 2.923 55 T HA 0.796 5.146 4.350 0.000 0.000 0.281 55 T C 0.249 174.974 174.700 0.043 0.000 0.995 55 T CA -1.083 61.055 62.100 0.063 0.000 0.985 55 T CB 2.333 71.277 68.868 0.127 0.000 1.114 55 T HN 0.209 nan 8.240 nan 0.000 0.548 56 I N 2.075 122.677 120.570 0.054 0.000 2.437 56 I HA 0.551 4.721 4.170 0.000 0.000 0.298 56 I C 0.265 176.433 176.117 0.086 0.000 0.984 56 I CA -0.842 60.485 61.300 0.045 0.000 1.214 56 I CB 1.386 39.403 38.000 0.029 0.000 1.365 56 I HN 0.792 nan 8.210 nan 0.000 0.469 57 V N 4.342 124.314 119.914 0.097 0.000 3.040 57 V HA 0.728 4.848 4.120 0.000 0.000 0.312 57 V C -2.601 173.543 176.094 0.084 0.000 1.115 57 V CA -1.759 60.611 62.300 0.117 0.000 0.998 57 V CB 1.459 33.405 31.823 0.204 0.000 1.042 57 V HN 0.618 nan 8.190 nan 0.000 0.433 58 P HA 0.366 nan 4.420 nan 0.000 0.272 58 P C -0.299 177.044 177.300 0.071 0.000 1.230 58 P CA -0.270 62.865 63.100 0.058 0.000 0.788 58 P CB 0.561 32.289 31.700 0.046 0.000 0.949 59 M N 0.248 119.888 119.600 0.066 0.000 2.859 59 M HA 0.205 4.685 4.480 0.000 0.000 0.297 59 M C 0.541 176.896 176.300 0.093 0.000 1.268 59 M CA -0.106 55.242 55.300 0.080 0.000 1.003 59 M CB -0.834 31.804 32.600 0.063 0.000 1.308 59 M HN 0.466 nan 8.290 nan 0.000 0.502 60 E N 0.249 120.503 120.200 0.089 0.000 2.349 60 E HA 0.124 4.474 4.350 0.000 0.000 0.265 60 E C -1.535 175.158 176.600 0.155 0.000 1.064 60 E CA -0.271 56.190 56.400 0.101 0.000 0.886 60 E CB 1.262 31.000 29.700 0.063 0.000 1.036 60 E HN 0.243 nan 8.360 nan 0.000 0.413 61 Y N 3.174 123.491 120.300 0.028 0.000 2.356 61 Y HA 0.341 4.891 4.550 0.000 0.000 0.334 61 Y C -0.955 174.962 175.900 0.029 0.000 0.958 61 Y CA -0.654 57.466 58.100 0.032 0.000 1.196 61 Y CB 0.727 39.205 38.460 0.030 0.000 1.137 61 Y HN 0.380 nan 8.280 nan 0.000 0.485 62 R N 7.565 127.860 120.500 -0.341 0.000 2.388 62 R HA 0.274 4.614 4.340 0.000 0.000 0.314 62 R C 0.996 177.061 176.300 -0.390 0.000 0.959 62 R CA -0.492 55.459 56.100 -0.248 0.000 0.851 62 R CB 1.166 31.389 30.300 -0.129 0.000 1.168 62 R HN 0.945 nan 8.270 nan 0.000 0.472 63 I N -0.365 120.024 120.570 -0.302 0.000 2.530 63 I HA -0.223 3.947 4.170 0.000 0.000 0.257 63 I C 1.255 177.306 176.117 -0.110 0.000 1.179 63 I CA 1.469 62.641 61.300 -0.213 0.000 1.440 63 I CB -0.164 37.808 38.000 -0.047 0.000 1.087 63 I HN 0.517 nan 8.210 nan 0.000 0.440 64 D N 1.304 121.649 120.400 -0.091 0.000 2.350 64 D HA -0.058 4.582 4.640 0.000 0.000 0.213 64 D C 1.120 177.385 176.300 -0.058 0.000 1.031 64 D CA -0.039 53.931 54.000 -0.050 0.000 0.861 64 D CB 0.100 40.876 40.800 -0.039 0.000 0.926 64 D HN 0.457 nan 8.370 nan 0.000 0.520 65 R N 0.636 121.083 120.500 -0.088 0.000 2.540 65 R HA 0.475 4.815 4.340 0.000 0.000 0.287 65 R C -1.497 174.761 176.300 -0.070 0.000 0.980 65 R CA -0.569 55.481 56.100 -0.085 0.000 0.966 65 R CB 1.840 32.084 30.300 -0.094 0.000 1.106 65 R HN -0.179 nan 8.270 nan 0.000 0.480 66 V N 4.973 124.838 119.914 -0.082 0.000 2.419 66 V HA 0.389 4.509 4.120 0.000 0.000 0.287 66 V C -0.247 175.768 176.094 -0.132 0.000 1.017 66 V CA -0.811 61.440 62.300 -0.081 0.000 0.844 66 V CB 1.418 33.150 31.823 -0.150 0.000 1.011 66 V HN 0.803 nan 8.190 nan 0.000 0.429 67 R N 4.262 124.687 120.500 -0.126 0.000 2.390 67 R HA 0.625 4.965 4.340 0.000 0.000 0.291 67 R C -0.976 175.152 176.300 -0.287 0.000 1.070 67 R CA -0.383 55.551 56.100 -0.278 0.000 1.014 67 R CB 1.048 31.128 30.300 -0.368 0.000 1.007 67 R HN 0.558 nan 8.270 nan 0.000 0.466 68 L N 4.413 125.415 121.223 -0.369 0.000 2.316 68 L HA 0.396 4.736 4.340 0.000 0.000 0.280 68 L C -0.884 175.792 176.870 -0.324 0.000 1.006 68 L CA -0.575 54.121 54.840 -0.241 0.000 0.836 68 L CB 0.881 42.840 42.059 -0.167 0.000 1.221 68 L HN 0.433 nan 8.230 nan 0.000 0.418 69 F N 3.399 123.345 119.950 -0.006 0.000 2.404 69 F HA 0.412 4.939 4.527 0.000 0.000 0.358 69 F C 0.473 176.271 175.800 -0.002 0.000 1.120 69 F CA -0.676 57.324 58.000 -0.001 0.000 1.144 69 F CB 1.485 40.490 39.000 0.009 0.000 1.133 69 F HN 0.143 nan 8.300 nan 0.000 0.495 70 V N 0.281 120.281 119.914 0.144 0.000 2.769 70 V HA 0.648 4.768 4.120 0.000 0.000 0.312 70 V C -0.385 175.758 176.094 0.082 0.000 1.058 70 V CA -1.028 61.322 62.300 0.083 0.000 0.952 70 V CB 1.615 33.456 31.823 0.029 0.000 1.019 70 V HN 0.639 nan 8.190 nan 0.000 0.445 71 D N 2.977 123.411 120.400 0.057 0.000 2.447 71 D HA 0.162 4.802 4.640 0.000 0.000 0.265 71 D C 1.228 177.547 176.300 0.031 0.000 1.250 71 D CA -0.277 53.749 54.000 0.043 0.000 1.046 71 D CB 0.409 41.228 40.800 0.033 0.000 1.095 71 D HN 0.728 nan 8.370 nan 0.000 0.555 72 R N -0.549 119.965 120.500 0.024 0.000 2.280 72 R HA 0.023 4.363 4.340 0.000 0.000 0.207 72 R C 1.255 177.562 176.300 0.013 0.000 1.043 72 R CA 0.753 56.864 56.100 0.018 0.000 1.006 72 R CB -0.648 29.661 30.300 0.015 0.000 0.885 72 R HN 0.437 nan 8.270 nan 0.000 0.467 73 L N 0.527 121.758 121.223 0.013 0.000 2.592 73 L HA 0.151 4.491 4.340 0.000 0.000 0.227 73 L C -0.170 176.704 176.870 0.007 0.000 1.127 73 L CA 0.038 54.883 54.840 0.009 0.000 0.884 73 L CB -0.147 41.917 42.059 0.009 0.000 1.065 73 L HN 0.132 nan 8.230 nan 0.000 0.457 74 D N 0.401 120.806 120.400 0.009 0.000 2.947 74 D HA -0.148 4.492 4.640 0.000 0.000 0.224 74 D C -0.231 176.071 176.300 0.004 0.000 1.132 74 D CA 0.523 54.525 54.000 0.004 0.000 0.801 74 D CB -0.773 40.025 40.800 -0.005 0.000 1.097 74 D HN 0.260 nan 8.370 nan 0.000 0.431 75 N N 0.301 119.008 118.700 0.012 0.000 2.466 75 N HA 0.311 5.051 4.740 0.000 0.000 0.294 75 N C 0.542 176.068 175.510 0.027 0.000 1.129 75 N CA -0.548 52.511 53.050 0.015 0.000 0.931 75 N CB 0.784 39.280 38.487 0.016 0.000 1.193 75 N HN 0.029 nan 8.380 nan 0.000 0.500 76 I N 1.264 121.851 120.570 0.028 0.000 2.598 76 I HA 0.002 4.172 4.170 0.000 0.000 0.284 76 I C 1.189 177.343 176.117 0.063 0.000 1.140 76 I CA 0.209 61.538 61.300 0.048 0.000 1.420 76 I CB 0.019 38.045 38.000 0.042 0.000 1.387 76 I HN 0.609 nan 8.210 nan 0.000 0.553 77 A N 6.154 129.028 122.820 0.089 0.000 2.469 77 A HA 0.252 4.572 4.320 0.000 0.000 0.245 77 A C 0.515 178.141 177.584 0.071 0.000 1.221 77 A CA -0.065 52.016 52.037 0.072 0.000 0.946 77 A CB 0.312 19.351 19.000 0.065 0.000 1.049 77 A HN 0.756 nan 8.150 nan 0.000 0.529 78 Q N -0.303 119.562 119.800 0.108 0.000 2.353 78 Q HA 0.477 4.817 4.340 0.000 0.000 0.275 78 Q C -1.559 174.524 176.000 0.137 0.000 1.029 78 Q CA -0.594 55.268 55.803 0.098 0.000 0.848 78 Q CB 2.283 31.076 28.738 0.092 0.000 1.390 78 Q HN 0.049 nan 8.270 nan 0.000 0.401 79 V N 4.812 124.797 119.914 0.119 0.000 2.475 79 V HA 0.088 4.208 4.120 0.000 0.000 0.292 79 V C -2.081 174.135 176.094 0.204 0.000 1.003 79 V CA -0.454 61.935 62.300 0.148 0.000 1.120 79 V CB 0.032 31.926 31.823 0.119 0.000 0.937 79 V HN 0.698 nan 8.190 nan 0.000 0.476 80 P HA 0.366 nan 4.420 nan 0.000 0.271 80 P C -0.514 177.031 177.300 0.407 0.000 1.216 80 P CA -0.198 63.058 63.100 0.260 0.000 0.771 80 P CB 0.508 32.302 31.700 0.158 0.000 0.864 81 R N 0.754 121.463 120.500 0.348 0.000 2.739 81 R HA 0.664 5.004 4.340 0.000 0.000 0.271 81 R C -0.780 175.707 176.300 0.312 0.000 1.010 81 R CA -1.259 55.061 56.100 0.366 0.000 0.897 81 R CB 0.630 31.069 30.300 0.230 0.000 1.236 81 R HN 0.202 nan 8.270 nan 0.000 0.466 82 V N -0.388 119.705 119.914 0.298 0.000 2.843 82 V HA 0.809 4.929 4.120 0.000 0.000 0.305 82 V C 0.544 176.632 176.094 -0.010 0.000 1.065 82 V CA 0.975 63.360 62.300 0.141 0.000 1.116 82 V CB 0.239 32.132 31.823 0.116 0.000 0.968 82 V HN 1.270 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.671 108.800 -0.215 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 44.830 45.100 -0.450 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925