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 1tm7_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTY 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 0.000 176.242 176.300 -0.096 0.000 1.140 20 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 20 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 21 K N 1.645 121.963 120.400 -0.136 0.000 2.383 21 K HA 0.521 4.841 4.320 0.000 0.000 0.286 21 K C 0.506 176.835 176.600 -0.453 0.000 1.051 21 K CA 0.848 56.938 56.287 -0.327 0.000 0.974 21 K CB 0.560 32.831 32.500 -0.381 0.000 0.968 21 K HN 0.762 nan 8.250 nan 0.000 0.475 22 T N 0.084 114.331 114.554 -0.512 0.000 3.058 22 T HA 0.237 4.587 4.350 0.000 0.000 0.278 22 T C -0.103 174.320 174.700 -0.461 0.000 0.974 22 T CA -0.418 61.442 62.100 -0.400 0.000 0.893 22 T CB 0.176 68.983 68.868 -0.101 0.000 1.138 22 T HN 0.576 nan 8.240 nan 0.000 0.529 23 E N -0.005 119.783 120.200 -0.688 0.000 2.383 23 E HA 0.376 4.726 4.350 0.000 0.000 0.275 23 E C -1.483 174.843 176.600 -0.456 0.000 0.918 23 E CA -0.919 55.300 56.400 -0.302 0.000 0.764 23 E CB 1.795 31.434 29.700 -0.102 0.000 1.252 23 E HN 0.319 nan 8.360 nan 0.000 0.449 24 W N 3.153 124.469 121.300 0.027 0.000 1.890 24 W HA 0.195 4.855 4.660 -0.000 0.000 0.293 24 W C -2.197 174.337 176.519 0.025 0.000 0.895 24 W CA -1.381 55.978 57.345 0.022 0.000 1.968 24 W CB 1.083 30.554 29.460 0.019 0.000 2.198 24 W HN 0.472 nan 8.180 nan 0.000 0.401 25 P HA -0.228 nan 4.420 nan 0.000 0.220 25 P C 1.464 178.828 177.300 0.107 0.000 1.148 25 P CA 1.769 64.936 63.100 0.111 0.000 0.803 25 P CB 0.152 31.886 31.700 0.057 0.000 0.782 26 E N 0.605 120.875 120.200 0.117 0.000 2.409 26 E HA -0.105 4.245 4.350 0.000 0.000 0.198 26 E C 1.773 178.434 176.600 0.103 0.000 1.024 26 E CA 0.651 57.109 56.400 0.097 0.000 0.861 26 E CB -1.019 28.737 29.700 0.093 0.000 0.788 26 E HN 0.334 nan 8.360 nan 0.000 0.521 27 L N 1.165 122.469 121.223 0.135 0.000 2.509 27 L HA 0.105 4.445 4.340 0.000 0.000 0.222 27 L C 0.694 177.607 176.870 0.071 0.000 1.123 27 L CA -0.186 54.710 54.840 0.094 0.000 0.856 27 L CB 0.331 42.441 42.059 0.086 0.000 0.985 27 L HN -0.116 nan 8.230 nan 0.000 0.456 28 V N 1.030 120.992 119.914 0.080 0.000 2.599 28 V HA 0.178 4.298 4.120 0.000 0.000 0.300 28 V C 1.392 177.515 176.094 0.048 0.000 1.034 28 V CA 1.162 63.501 62.300 0.066 0.000 1.115 28 V CB 0.468 32.331 31.823 0.066 0.000 0.934 28 V HN 0.630 nan 8.190 nan 0.000 0.485 29 G N 3.686 112.511 108.800 0.041 0.000 2.199 29 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 29 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 29 G C 0.328 175.243 174.900 0.024 0.000 0.982 29 G CA 0.010 45.129 45.100 0.031 0.000 0.632 29 G HN 0.538 nan 8.290 nan 0.000 0.529 30 K N 1.340 121.755 120.400 0.024 0.000 2.098 30 K HA 0.592 4.912 4.320 0.000 0.000 0.244 30 K C 1.158 177.761 176.600 0.006 0.000 1.014 30 K CA 0.217 56.513 56.287 0.014 0.000 0.917 30 K CB 0.878 33.386 32.500 0.013 0.000 1.072 30 K HN 0.642 nan 8.250 nan 0.000 0.477 31 S N -0.830 114.869 115.700 -0.001 0.000 2.579 31 S HA -0.006 4.464 4.470 0.000 0.000 0.275 31 S C 1.340 175.929 174.600 -0.020 0.000 1.345 31 S CA -0.557 57.638 58.200 -0.008 0.000 1.031 31 S CB 0.923 64.117 63.200 -0.011 0.000 0.892 31 S HN 0.370 nan 8.310 nan 0.000 0.529 32 V N 1.721 121.620 119.914 -0.024 0.000 2.469 32 V HA -0.169 3.951 4.120 0.000 0.000 0.251 32 V C 2.234 178.296 176.094 -0.054 0.000 1.064 32 V CA 2.476 64.751 62.300 -0.042 0.000 1.066 32 V CB -1.060 30.738 31.823 -0.042 0.000 0.667 32 V HN 0.961 nan 8.190 nan 0.000 0.461 33 E N 0.060 120.235 120.200 -0.042 0.000 2.047 33 E HA -0.224 4.126 4.350 0.000 0.000 0.191 33 E C 2.196 178.767 176.600 -0.048 0.000 0.987 33 E CA 1.652 58.025 56.400 -0.044 0.000 0.799 33 E CB -0.279 29.402 29.700 -0.031 0.000 0.752 33 E HN 0.778 nan 8.360 nan 0.000 0.449 34 E N 0.205 120.382 120.200 -0.039 0.000 2.106 34 E HA -0.188 4.162 4.350 0.000 0.000 0.192 34 E C 1.965 178.528 176.600 -0.061 0.000 0.984 34 E CA 0.958 57.336 56.400 -0.037 0.000 0.806 34 E CB -0.091 29.597 29.700 -0.019 0.000 0.750 34 E HN 0.248 nan 8.360 nan 0.000 0.458 35 A N 1.394 124.169 122.820 -0.074 0.000 1.908 35 A HA -0.228 4.092 4.320 0.000 0.000 0.218 35 A C 2.030 179.501 177.584 -0.188 0.000 1.181 35 A CA 1.763 53.724 52.037 -0.127 0.000 0.627 35 A CB -0.393 18.539 19.000 -0.114 0.000 0.818 35 A HN 0.160 nan 8.150 nan 0.000 0.445 36 K N -0.387 119.924 120.400 -0.149 0.000 2.032 36 K HA -0.194 4.126 4.320 0.000 0.000 0.209 36 K C 2.247 178.763 176.600 -0.141 0.000 1.048 36 K CA 1.740 57.933 56.287 -0.157 0.000 0.927 36 K CB -0.180 32.251 32.500 -0.114 0.000 0.712 36 K HN 0.534 nan 8.250 nan 0.000 0.441 37 K N 1.061 121.401 120.400 -0.100 0.000 2.026 37 K HA -0.141 4.179 4.320 0.000 0.000 0.208 37 K C 2.008 178.562 176.600 -0.076 0.000 1.048 37 K CA 1.297 57.541 56.287 -0.072 0.000 0.929 37 K CB 0.008 32.480 32.500 -0.046 0.000 0.713 37 K HN -0.073 nan 8.250 nan 0.000 0.439 38 V N 1.514 121.374 119.914 -0.091 0.000 2.295 38 V HA -0.251 3.869 4.120 0.000 0.000 0.246 38 V C 2.302 178.320 176.094 -0.126 0.000 1.049 38 V CA 1.795 64.055 62.300 -0.066 0.000 1.024 38 V CB -0.325 31.474 31.823 -0.040 0.000 0.648 38 V HN 0.320 nan 8.190 nan 0.000 0.447 39 I N -0.406 119.957 120.570 -0.344 0.000 2.208 39 I HA -0.268 3.903 4.170 0.000 0.000 0.245 39 I C 2.231 178.226 176.117 -0.203 0.000 1.097 39 I CA 1.613 62.595 61.300 -0.531 0.000 1.363 39 I CB -0.282 37.217 38.000 -0.834 0.000 1.051 39 I HN 0.247 nan 8.210 nan 0.000 0.413 40 L N -0.212 120.923 121.223 -0.146 0.000 2.275 40 L HA -0.198 4.142 4.340 0.000 0.000 0.215 40 L C 2.510 179.370 176.870 -0.017 0.000 1.119 40 L CA 1.047 55.845 54.840 -0.071 0.000 0.790 40 L CB -0.512 41.505 42.059 -0.069 0.000 0.919 40 L HN 0.332 nan 8.230 nan 0.000 0.443 41 Q N -0.264 119.534 119.800 -0.003 0.000 2.119 41 Q HA -0.177 4.163 4.340 0.000 0.000 0.201 41 Q C 1.483 177.527 176.000 0.072 0.000 0.972 41 Q CA 1.309 57.132 55.803 0.032 0.000 0.847 41 Q CB 0.050 28.811 28.738 0.037 0.000 0.903 41 Q HN 0.486 nan 8.270 nan 0.000 0.433 42 D N 0.157 120.635 120.400 0.129 0.000 2.249 42 D HA -0.017 4.623 4.640 0.000 0.000 0.205 42 D C 0.517 176.925 176.300 0.180 0.000 0.962 42 D CA 0.968 55.091 54.000 0.205 0.000 0.860 42 D CB 0.290 41.349 40.800 0.432 0.000 0.955 42 D HN -0.011 nan 8.370 nan 0.000 0.505 43 K N 0.363 120.848 120.400 0.143 0.000 2.895 43 K HA 0.194 4.514 4.320 0.000 0.000 0.191 43 K C -2.361 174.263 176.600 0.040 0.000 1.117 43 K CA -1.299 55.055 56.287 0.112 0.000 0.988 43 K CB 1.798 34.407 32.500 0.181 0.000 1.181 43 K HN -0.284 nan 8.250 nan 0.000 0.598 44 P HA -0.103 nan 4.420 nan 0.000 0.222 44 P C 0.523 177.819 177.300 -0.006 0.000 1.147 44 P CA 0.786 63.888 63.100 0.004 0.000 0.790 44 P CB 0.299 32.005 31.700 0.009 0.000 0.780 45 A N -1.050 121.771 122.820 0.002 0.000 2.337 45 A HA 0.490 4.810 4.320 0.000 0.000 0.227 45 A C 1.048 178.623 177.584 -0.015 0.000 1.259 45 A CA -0.077 51.957 52.037 -0.006 0.000 0.870 45 A CB -0.914 18.087 19.000 0.001 0.000 0.927 45 A HN 0.189 nan 8.150 nan 0.000 0.497 46 A N 0.002 122.809 122.820 -0.022 0.000 2.531 46 A HA 0.345 4.665 4.320 0.000 0.000 0.236 46 A C 0.215 177.765 177.584 -0.056 0.000 1.062 46 A CA 0.152 52.165 52.037 -0.040 0.000 0.760 46 A CB -0.061 18.898 19.000 -0.070 0.000 0.995 46 A HN 0.547 nan 8.150 nan 0.000 0.501 47 Q N 1.303 121.068 119.800 -0.058 0.000 2.421 47 Q HA 0.450 4.790 4.340 0.000 0.000 0.242 47 Q C -0.927 175.022 176.000 -0.084 0.000 1.024 47 Q CA 0.200 55.965 55.803 -0.063 0.000 0.891 47 Q CB 0.893 29.599 28.738 -0.053 0.000 1.222 47 Q HN 0.693 nan 8.270 nan 0.000 0.483 48 I N 3.952 124.464 120.570 -0.097 0.000 2.331 48 I HA 0.335 4.505 4.170 0.000 0.000 0.292 48 I C -0.499 175.546 176.117 -0.119 0.000 0.998 48 I CA -0.614 60.612 61.300 -0.124 0.000 1.267 48 I CB 0.969 38.884 38.000 -0.141 0.000 1.386 48 I HN 0.443 nan 8.210 nan 0.000 0.476 49 I N 6.748 127.232 120.570 -0.144 0.000 2.498 49 I HA 0.306 4.476 4.170 0.000 0.000 0.290 49 I C -0.421 175.574 176.117 -0.203 0.000 1.032 49 I CA -0.608 60.604 61.300 -0.147 0.000 1.073 49 I CB 1.992 39.916 38.000 -0.127 0.000 1.251 49 I HN 0.117 nan 8.210 nan 0.000 0.426 50 V N 7.115 126.928 119.914 -0.168 0.000 2.407 50 V HA 0.512 4.632 4.120 0.000 0.000 0.278 50 V C 0.008 175.998 176.094 -0.174 0.000 1.037 50 V CA -0.394 61.797 62.300 -0.181 0.000 0.900 50 V CB 1.132 32.886 31.823 -0.116 0.000 0.983 50 V HN 0.467 nan 8.190 nan 0.000 0.459 51 L N 6.054 127.133 121.223 -0.240 0.000 2.350 51 L HA 0.589 4.929 4.340 0.000 0.000 0.260 51 L C -2.680 174.198 176.870 0.013 0.000 1.015 51 L CA -2.158 52.601 54.840 -0.135 0.000 0.821 51 L CB 2.879 44.804 42.059 -0.223 0.000 1.370 51 L HN 0.384 nan 8.230 nan 0.000 0.416 52 P HA 0.055 nan 4.420 nan 0.000 0.271 52 P C -0.374 177.088 177.300 0.270 0.000 1.216 52 P CA -0.128 63.054 63.100 0.137 0.000 0.771 52 P CB 0.966 32.718 31.700 0.086 0.000 0.864 53 V N 3.623 123.677 119.914 0.233 0.000 2.872 53 V HA 0.300 4.420 4.120 0.000 0.000 0.307 53 V C 1.403 177.539 176.094 0.071 0.000 1.072 53 V CA 1.789 64.196 62.300 0.179 0.000 1.148 53 V CB -0.247 31.644 31.823 0.114 0.000 0.954 53 V HN 0.980 nan 8.190 nan 0.000 0.490 54 G N 3.497 112.286 108.800 -0.018 0.000 2.136 54 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 54 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 54 G C 0.170 175.069 174.900 -0.002 0.000 0.989 54 G CA 0.491 45.577 45.100 -0.023 0.000 0.682 54 G HN 1.497 nan 8.290 nan 0.000 0.522 55 T N -1.161 113.411 114.554 0.030 0.000 2.912 55 T HA 0.772 5.122 4.350 0.000 0.000 0.280 55 T C 0.476 175.183 174.700 0.012 0.000 0.989 55 T CA -1.014 61.115 62.100 0.049 0.000 0.995 55 T CB 2.226 71.165 68.868 0.119 0.000 1.077 55 T HN 0.240 nan 8.240 nan 0.000 0.531 56 I N 2.108 122.680 120.570 0.002 0.000 2.428 56 I HA 0.521 4.691 4.170 0.000 0.000 0.296 56 I C 0.366 176.476 176.117 -0.012 0.000 0.985 56 I CA -0.690 60.584 61.300 -0.043 0.000 1.260 56 I CB 1.300 39.259 38.000 -0.069 0.000 1.389 56 I HN 0.761 nan 8.210 nan 0.000 0.484 57 V N 1.594 121.478 119.914 -0.049 0.000 3.130 57 V HA 0.647 4.767 4.120 0.000 0.000 0.310 57 V C 0.097 176.145 176.094 -0.077 0.000 1.158 57 V CA -0.901 61.414 62.300 0.026 0.000 1.029 57 V CB 1.421 33.376 31.823 0.218 0.000 1.057 57 V HN 0.848 nan 8.190 nan 0.000 0.436 58 T N -0.226 114.338 114.554 0.017 0.000 2.940 58 T HA 0.259 4.609 4.350 0.000 0.000 0.309 58 T C -0.159 174.674 174.700 0.223 0.000 1.056 58 T CA 0.276 62.401 62.100 0.042 0.000 1.137 58 T CB 0.069 68.978 68.868 0.068 0.000 0.976 58 T HN 0.701 nan 8.240 nan 0.000 0.547 59 Y N 1.476 121.815 120.300 0.065 0.000 2.833 59 Y HA 0.253 4.803 4.550 0.000 0.000 0.339 59 Y C 0.980 176.933 175.900 0.088 0.000 1.032 59 Y CA -1.612 56.534 58.100 0.077 0.000 1.450 59 Y CB -0.611 37.885 38.460 0.059 0.000 1.296 59 Y HN 0.784 nan 8.280 nan 0.000 0.535 60 E N -0.241 120.096 120.200 0.228 0.000 2.318 60 E HA 0.071 4.421 4.350 0.000 0.000 0.265 60 E C -1.542 175.180 176.600 0.204 0.000 1.069 60 E CA -0.661 55.845 56.400 0.177 0.000 0.893 60 E CB 1.532 31.304 29.700 0.120 0.000 1.076 60 E HN 0.262 nan 8.360 nan 0.000 0.414 61 Y N 1.630 121.962 120.300 0.053 0.000 2.334 61 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 61 Y C -0.611 175.312 175.900 0.039 0.000 0.960 61 Y CA -0.721 57.404 58.100 0.041 0.000 1.164 61 Y CB 1.086 39.560 38.460 0.023 0.000 1.155 61 Y HN 0.442 nan 8.280 nan 0.000 0.478 62 R N 7.346 127.592 120.500 -0.424 0.000 2.371 62 R HA 0.286 4.626 4.340 0.000 0.000 0.312 62 R C 0.770 176.793 176.300 -0.461 0.000 0.980 62 R CA -0.396 55.528 56.100 -0.294 0.000 0.867 62 R CB 1.253 31.468 30.300 -0.141 0.000 1.163 62 R HN 0.956 nan 8.270 nan 0.000 0.492 63 I N 1.827 122.173 120.570 -0.374 0.000 2.614 63 I HA -0.227 3.944 4.170 0.000 0.000 0.258 63 I C 0.641 176.683 176.117 -0.125 0.000 1.189 63 I CA 1.485 62.625 61.300 -0.268 0.000 1.462 63 I CB 0.331 38.304 38.000 -0.044 0.000 1.092 63 I HN 0.584 nan 8.210 nan 0.000 0.442 64 D N 0.467 120.808 120.400 -0.099 0.000 2.348 64 D HA -0.009 4.631 4.640 0.000 0.000 0.211 64 D C 0.859 177.125 176.300 -0.057 0.000 0.998 64 D CA 0.266 54.235 54.000 -0.052 0.000 0.873 64 D CB 0.077 40.853 40.800 -0.040 0.000 0.925 64 D HN 0.318 nan 8.370 nan 0.000 0.524 65 R N 0.732 121.178 120.500 -0.089 0.000 2.428 65 R HA 0.418 4.758 4.340 0.000 0.000 0.294 65 R C -1.202 175.063 176.300 -0.059 0.000 1.000 65 R CA -0.329 55.724 56.100 -0.078 0.000 0.960 65 R CB 1.337 31.586 30.300 -0.085 0.000 1.076 65 R HN -0.295 nan 8.270 nan 0.000 0.475 66 V N 5.155 125.026 119.914 -0.072 0.000 2.447 66 V HA 0.383 4.503 4.120 0.000 0.000 0.292 66 V C -0.281 175.741 176.094 -0.121 0.000 1.021 66 V CA -0.806 61.452 62.300 -0.070 0.000 0.850 66 V CB 1.432 33.169 31.823 -0.144 0.000 1.005 66 V HN 0.805 nan 8.190 nan 0.000 0.426 67 R N 4.413 124.846 120.500 -0.113 0.000 2.390 67 R HA 0.627 4.967 4.340 0.000 0.000 0.291 67 R C -0.940 175.170 176.300 -0.317 0.000 1.070 67 R CA -0.349 55.585 56.100 -0.278 0.000 1.014 67 R CB 1.009 31.099 30.300 -0.349 0.000 1.007 67 R HN 0.564 nan 8.270 nan 0.000 0.466 68 L N 4.441 125.428 121.223 -0.393 0.000 2.298 68 L HA 0.405 4.745 4.340 0.000 0.000 0.284 68 L C -0.883 175.768 176.870 -0.365 0.000 1.013 68 L CA -0.592 54.091 54.840 -0.262 0.000 0.824 68 L CB 0.913 42.866 42.059 -0.176 0.000 1.221 68 L HN 0.456 nan 8.230 nan 0.000 0.418 69 F N 3.505 123.458 119.950 0.005 0.000 2.391 69 F HA 0.403 4.930 4.527 0.000 0.000 0.359 69 F C 0.418 176.222 175.800 0.006 0.000 1.122 69 F CA -0.731 57.276 58.000 0.011 0.000 1.120 69 F CB 1.426 40.441 39.000 0.024 0.000 1.142 69 F HN 0.126 nan 8.300 nan 0.000 0.483 70 V N 0.233 120.229 119.914 0.136 0.000 2.667 70 V HA 0.630 4.750 4.120 0.000 0.000 0.308 70 V C -0.347 175.797 176.094 0.082 0.000 1.048 70 V CA -1.068 61.281 62.300 0.081 0.000 0.928 70 V CB 1.576 33.415 31.823 0.027 0.000 1.004 70 V HN 0.626 nan 8.190 nan 0.000 0.444 71 D N 3.186 123.621 120.400 0.060 0.000 2.414 71 D HA 0.138 4.778 4.640 0.000 0.000 0.259 71 D C 1.188 177.507 176.300 0.032 0.000 1.269 71 D CA -0.239 53.788 54.000 0.045 0.000 1.028 71 D CB 0.424 41.246 40.800 0.037 0.000 1.093 71 D HN 0.724 nan 8.370 nan 0.000 0.545 72 R N -0.606 119.909 120.500 0.025 0.000 2.316 72 R HA 0.059 4.399 4.340 0.000 0.000 0.202 72 R C 1.335 177.643 176.300 0.013 0.000 1.029 72 R CA 0.673 56.784 56.100 0.018 0.000 1.018 72 R CB -0.635 29.674 30.300 0.015 0.000 0.888 72 R HN 0.408 nan 8.270 nan 0.000 0.471 73 L N 0.543 121.774 121.223 0.014 0.000 2.592 73 L HA 0.151 4.491 4.340 0.000 0.000 0.227 73 L C -0.157 176.718 176.870 0.007 0.000 1.127 73 L CA 0.045 54.891 54.840 0.009 0.000 0.884 73 L CB -0.143 41.922 42.059 0.010 0.000 1.065 73 L HN 0.136 nan 8.230 nan 0.000 0.457 74 D N 0.280 120.686 120.400 0.009 0.000 3.017 74 D HA -0.150 4.491 4.640 0.000 0.000 0.220 74 D C -0.194 176.108 176.300 0.004 0.000 1.141 74 D CA 0.559 54.561 54.000 0.003 0.000 0.848 74 D CB -0.768 40.029 40.800 -0.005 0.000 1.102 74 D HN 0.259 nan 8.370 nan 0.000 0.427 75 N N 0.262 118.970 118.700 0.013 0.000 2.466 75 N HA 0.318 5.058 4.740 0.000 0.000 0.294 75 N C 0.513 176.039 175.510 0.028 0.000 1.129 75 N CA -0.522 52.537 53.050 0.015 0.000 0.931 75 N CB 0.775 39.273 38.487 0.018 0.000 1.193 75 N HN 0.028 nan 8.380 nan 0.000 0.500 76 I N 1.249 121.836 120.570 0.029 0.000 2.533 76 I HA 0.034 4.204 4.170 0.000 0.000 0.284 76 I C 1.181 177.337 176.117 0.065 0.000 1.109 76 I CA 0.144 61.473 61.300 0.049 0.000 1.412 76 I CB 0.164 38.189 38.000 0.041 0.000 1.396 76 I HN 0.607 nan 8.210 nan 0.000 0.543 77 A N 6.035 128.911 122.820 0.093 0.000 2.469 77 A HA 0.232 4.553 4.320 0.000 0.000 0.245 77 A C 0.561 178.195 177.584 0.083 0.000 1.221 77 A CA -0.011 52.074 52.037 0.080 0.000 0.946 77 A CB 0.352 19.399 19.000 0.077 0.000 1.049 77 A HN 0.759 nan 8.150 nan 0.000 0.529 78 Q N -0.517 119.355 119.800 0.120 0.000 2.391 78 Q HA 0.493 4.833 4.340 0.000 0.000 0.279 78 Q C -1.656 174.431 176.000 0.146 0.000 1.028 78 Q CA -0.602 55.268 55.803 0.112 0.000 0.836 78 Q CB 2.307 31.111 28.738 0.110 0.000 1.414 78 Q HN 0.039 nan 8.270 nan 0.000 0.397 79 V N 4.542 124.532 119.914 0.126 0.000 2.493 79 V HA 0.144 4.264 4.120 0.000 0.000 0.292 79 V C -2.099 174.120 176.094 0.208 0.000 1.016 79 V CA -0.667 61.724 62.300 0.152 0.000 1.097 79 V CB 0.273 32.167 31.823 0.119 0.000 0.947 79 V HN 0.692 nan 8.190 nan 0.000 0.479 80 P HA 0.312 nan 4.420 nan 0.000 0.268 80 P C -0.521 177.021 177.300 0.402 0.000 1.204 80 P CA -0.141 63.118 63.100 0.265 0.000 0.768 80 P CB 0.445 32.239 31.700 0.157 0.000 0.842 81 R N 0.816 121.521 120.500 0.343 0.000 2.739 81 R HA 0.638 4.978 4.340 0.000 0.000 0.271 81 R C -0.865 175.620 176.300 0.308 0.000 1.010 81 R CA -1.242 55.067 56.100 0.348 0.000 0.897 81 R CB 0.816 31.244 30.300 0.213 0.000 1.236 81 R HN 0.214 nan 8.270 nan 0.000 0.466 82 V N -0.261 119.835 119.914 0.302 0.000 2.740 82 V HA 0.768 4.888 4.120 0.000 0.000 0.303 82 V C 0.517 176.642 176.094 0.052 0.000 1.054 82 V CA 1.049 63.450 62.300 0.168 0.000 1.106 82 V CB 0.180 32.092 31.823 0.149 0.000 0.957 82 V HN 1.233 nan 8.190 nan 0.000 0.486 83 G N 0.000 108.727 108.800 -0.122 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 44.904 45.100 -0.326 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925