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 2ci2_1_I DATA FIRST_RESID 19 DATA SEQUENCE NLKTEWPELV GKSVEEAKKV ILQDKPEAQI IVLPVGTIVT MEYRIDRVRL DATA SEQUENCE FVDKLDNIAE VPRVG 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.508 175.510 -0.004 0.000 1.280 19 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 19 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 20 L N 0.948 122.160 121.223 -0.017 0.000 4.834 20 L HA 0.149 4.493 4.340 0.005 0.000 0.241 20 L C -1.756 175.069 176.870 -0.075 0.000 1.063 20 L CA -0.106 54.722 54.840 -0.020 0.000 0.963 20 L CB 1.168 43.230 42.059 0.005 0.000 1.648 20 L HN 0.620 nan 8.230 nan 0.000 0.392 21 K N 1.535 121.871 120.400 -0.107 0.000 2.293 21 K HA 0.689 5.012 4.320 0.005 0.000 0.267 21 K C 0.456 176.829 176.600 -0.378 0.000 1.010 21 K CA 0.460 56.570 56.287 -0.294 0.000 0.875 21 K CB 1.014 33.283 32.500 -0.384 0.000 1.106 21 K HN 0.747 nan 8.250 nan 0.000 0.450 22 T N -0.093 114.219 114.554 -0.404 0.000 3.004 22 T HA 0.094 4.447 4.350 0.005 0.000 0.266 22 T C -0.083 174.486 174.700 -0.219 0.000 0.986 22 T CA -0.348 61.630 62.100 -0.202 0.000 0.902 22 T CB -0.036 68.820 68.868 -0.019 0.000 1.118 22 T HN 0.677 nan 8.240 nan 0.000 0.522 23 E N -0.159 119.718 120.200 -0.538 0.000 2.343 23 E HA 0.350 4.703 4.350 0.005 0.000 0.278 23 E C -1.551 174.812 176.600 -0.395 0.000 0.910 23 E CA -1.221 55.053 56.400 -0.209 0.000 0.757 23 E CB 1.130 30.796 29.700 -0.057 0.000 1.218 23 E HN 0.306 nan 8.360 nan 0.000 0.435 24 W N 3.491 124.809 121.300 0.029 0.000 1.817 24 W HA 0.217 4.879 4.660 0.004 0.000 0.289 24 W C -2.127 174.406 176.519 0.024 0.000 0.841 24 W CA -1.733 55.626 57.345 0.024 0.000 2.216 24 W CB 1.184 30.657 29.460 0.022 0.000 2.396 24 W HN 0.576 nan 8.180 nan 0.000 0.421 25 P HA -0.268 nan 4.420 nan 0.000 0.217 25 P C 1.453 178.811 177.300 0.096 0.000 1.148 25 P CA 1.978 65.134 63.100 0.093 0.000 0.828 25 P CB 0.096 31.819 31.700 0.038 0.000 0.783 26 E N 0.270 120.534 120.200 0.106 0.000 2.472 26 E HA -0.098 4.255 4.350 0.005 0.000 0.200 26 E C 1.768 178.431 176.600 0.104 0.000 1.046 26 E CA 0.601 57.057 56.400 0.092 0.000 0.871 26 E CB -0.855 28.901 29.700 0.093 0.000 0.806 26 E HN 0.341 nan 8.360 nan 0.000 0.533 27 L N 1.041 122.346 121.223 0.136 0.000 2.529 27 L HA 0.115 4.458 4.340 0.005 0.000 0.223 27 L C 0.629 177.546 176.870 0.077 0.000 1.113 27 L CA -0.196 54.709 54.840 0.108 0.000 0.861 27 L CB 0.446 42.582 42.059 0.127 0.000 1.012 27 L HN -0.113 nan 8.230 nan 0.000 0.461 28 V N 1.295 121.257 119.914 0.079 0.000 2.557 28 V HA 0.121 4.244 4.120 0.005 0.000 0.301 28 V C 1.394 177.516 176.094 0.046 0.000 1.026 28 V CA 1.340 63.677 62.300 0.062 0.000 1.137 28 V CB 0.110 31.968 31.823 0.058 0.000 0.917 28 V HN 0.656 nan 8.190 nan 0.000 0.484 29 G N 3.754 112.577 108.800 0.039 0.000 2.234 29 G HA2 -0.199 3.764 3.960 0.005 0.000 0.235 29 G HA3 -0.199 3.764 3.960 0.005 0.000 0.235 29 G C 0.294 175.208 174.900 0.023 0.000 0.997 29 G CA 0.028 45.146 45.100 0.029 0.000 0.623 29 G HN 0.598 nan 8.290 nan 0.000 0.514 30 K N 1.476 121.890 120.400 0.024 0.000 2.168 30 K HA 0.519 4.843 4.320 0.005 0.000 0.258 30 K C 1.072 177.675 176.600 0.005 0.000 1.010 30 K CA 0.280 56.576 56.287 0.014 0.000 0.929 30 K CB 1.193 33.703 32.500 0.016 0.000 0.998 30 K HN 0.566 nan 8.250 nan 0.000 0.479 31 S N -0.165 115.534 115.700 -0.002 0.000 2.600 31 S HA 0.014 4.487 4.470 0.005 0.000 0.265 31 S C 1.366 175.952 174.600 -0.023 0.000 1.325 31 S CA -0.772 57.422 58.200 -0.010 0.000 1.002 31 S CB 0.971 64.164 63.200 -0.011 0.000 0.921 31 S HN 0.347 nan 8.310 nan 0.000 0.554 32 V N 2.062 121.958 119.914 -0.030 0.000 2.407 32 V HA -0.117 4.006 4.120 0.005 0.000 0.248 32 V C 2.483 178.544 176.094 -0.054 0.000 1.055 32 V CA 2.175 64.446 62.300 -0.049 0.000 1.049 32 V CB -1.120 30.672 31.823 -0.051 0.000 0.662 32 V HN 0.889 nan 8.190 nan 0.000 0.455 33 E N 0.428 120.603 120.200 -0.041 0.000 2.031 33 E HA -0.223 4.131 4.350 0.005 0.000 0.193 33 E C 1.986 178.562 176.600 -0.040 0.000 0.994 33 E CA 1.510 57.886 56.400 -0.039 0.000 0.800 33 E CB -0.652 29.032 29.700 -0.028 0.000 0.752 33 E HN 0.708 nan 8.360 nan 0.000 0.447 34 E N 1.228 121.409 120.200 -0.031 0.000 2.031 34 E HA -0.115 4.238 4.350 0.005 0.000 0.193 34 E C 2.115 178.689 176.600 -0.042 0.000 0.994 34 E CA 1.221 57.606 56.400 -0.026 0.000 0.800 34 E CB -0.278 29.415 29.700 -0.012 0.000 0.752 34 E HN 0.283 nan 8.360 nan 0.000 0.447 35 A N 1.674 124.460 122.820 -0.056 0.000 1.940 35 A HA -0.245 4.078 4.320 0.005 0.000 0.219 35 A C 2.007 179.498 177.584 -0.156 0.000 1.176 35 A CA 1.573 53.552 52.037 -0.096 0.000 0.631 35 A CB -0.357 18.591 19.000 -0.088 0.000 0.814 35 A HN 0.050 nan 8.150 nan 0.000 0.446 36 K N -0.492 119.829 120.400 -0.130 0.000 2.009 36 K HA -0.198 4.126 4.320 0.005 0.000 0.210 36 K C 2.230 178.753 176.600 -0.128 0.000 1.049 36 K CA 1.871 58.073 56.287 -0.141 0.000 0.929 36 K CB -0.193 32.247 32.500 -0.099 0.000 0.714 36 K HN 0.469 nan 8.250 nan 0.000 0.440 37 K N 0.592 120.941 120.400 -0.085 0.000 2.113 37 K HA -0.183 4.140 4.320 0.005 0.000 0.208 37 K C 1.845 178.417 176.600 -0.048 0.000 1.047 37 K CA 1.476 57.731 56.287 -0.055 0.000 0.928 37 K CB 0.032 32.512 32.500 -0.034 0.000 0.716 37 K HN -0.036 nan 8.250 nan 0.000 0.446 38 V N 0.849 120.726 119.914 -0.062 0.000 2.302 38 V HA -0.192 3.931 4.120 0.005 0.000 0.243 38 V C 2.172 178.233 176.094 -0.056 0.000 1.036 38 V CA 1.630 63.918 62.300 -0.020 0.000 1.020 38 V CB -0.280 31.553 31.823 0.018 0.000 0.657 38 V HN 0.293 nan 8.190 nan 0.000 0.453 39 I N -0.214 120.186 120.570 -0.284 0.000 2.151 39 I HA -0.302 3.871 4.170 0.005 0.000 0.243 39 I C 2.335 178.353 176.117 -0.165 0.000 1.080 39 I CA 1.742 62.749 61.300 -0.490 0.000 1.339 39 I CB -0.340 37.164 38.000 -0.827 0.000 1.039 39 I HN 0.245 nan 8.210 nan 0.000 0.409 40 L N -0.098 121.050 121.223 -0.125 0.000 2.201 40 L HA -0.239 4.105 4.340 0.005 0.000 0.212 40 L C 2.597 179.467 176.870 0.001 0.000 1.105 40 L CA 1.112 55.918 54.840 -0.056 0.000 0.775 40 L CB -0.397 41.626 42.059 -0.061 0.000 0.913 40 L HN 0.350 nan 8.230 nan 0.000 0.440 41 Q N 0.104 119.915 119.800 0.018 0.000 2.020 41 Q HA -0.222 4.121 4.340 0.005 0.000 0.202 41 Q C 1.578 177.632 176.000 0.089 0.000 0.982 41 Q CA 2.004 57.837 55.803 0.049 0.000 0.838 41 Q CB 0.197 28.968 28.738 0.055 0.000 0.899 41 Q HN 0.395 nan 8.270 nan 0.000 0.423 42 D N -0.384 120.111 120.400 0.159 0.000 2.249 42 D HA -0.012 4.631 4.640 0.005 0.000 0.205 42 D C 0.215 176.648 176.300 0.222 0.000 0.962 42 D CA 0.877 55.015 54.000 0.230 0.000 0.860 42 D CB 0.260 41.330 40.800 0.450 0.000 0.955 42 D HN 0.081 nan 8.370 nan 0.000 0.505 43 K N 0.345 120.856 120.400 0.186 0.000 2.895 43 K HA 0.197 4.520 4.320 0.005 0.000 0.191 43 K C -2.397 174.236 176.600 0.055 0.000 1.117 43 K CA -1.385 54.988 56.287 0.144 0.000 0.988 43 K CB 1.790 34.428 32.500 0.231 0.000 1.181 43 K HN -0.304 nan 8.250 nan 0.000 0.598 44 P HA -0.218 nan 4.420 nan 0.000 0.220 44 P C 0.638 177.940 177.300 0.003 0.000 1.144 44 P CA 1.122 64.231 63.100 0.016 0.000 0.800 44 P CB 0.249 31.961 31.700 0.020 0.000 0.772 45 E N -0.726 119.479 120.200 0.010 0.000 2.474 45 E HA 0.126 4.479 4.350 0.005 0.000 0.195 45 E C 0.457 177.049 176.600 -0.014 0.000 1.039 45 E CA -0.174 56.225 56.400 -0.001 0.000 0.881 45 E CB -0.530 29.174 29.700 0.007 0.000 0.970 45 E HN -0.005 nan 8.360 nan 0.000 0.486 46 A N 1.758 124.566 122.820 -0.020 0.000 2.540 46 A HA 0.081 4.405 4.320 0.005 0.000 0.239 46 A C 0.143 177.689 177.584 -0.063 0.000 1.061 46 A CA 0.003 52.012 52.037 -0.046 0.000 0.758 46 A CB 0.233 19.182 19.000 -0.084 0.000 0.991 46 A HN 0.130 nan 8.150 nan 0.000 0.502 47 Q N 2.031 121.791 119.800 -0.068 0.000 2.431 47 Q HA 0.367 4.710 4.340 0.005 0.000 0.249 47 Q C -0.719 175.225 176.000 -0.092 0.000 1.025 47 Q CA 0.121 55.881 55.803 -0.071 0.000 0.835 47 Q CB 1.134 29.836 28.738 -0.061 0.000 1.207 47 Q HN 0.678 nan 8.270 nan 0.000 0.490 48 I N 3.714 124.222 120.570 -0.104 0.000 2.352 48 I HA 0.220 4.393 4.170 0.005 0.000 0.290 48 I C -0.000 176.045 176.117 -0.119 0.000 1.036 48 I CA -0.311 60.913 61.300 -0.127 0.000 1.336 48 I CB 0.609 38.525 38.000 -0.140 0.000 1.407 48 I HN 0.259 nan 8.210 nan 0.000 0.497 49 I N 7.526 128.013 120.570 -0.138 0.000 2.433 49 I HA 0.334 4.507 4.170 0.005 0.000 0.292 49 I C -0.143 175.851 176.117 -0.205 0.000 1.001 49 I CA -0.779 60.430 61.300 -0.152 0.000 1.119 49 I CB 1.835 39.747 38.000 -0.146 0.000 1.289 49 I HN 0.121 nan 8.210 nan 0.000 0.438 50 V N 7.541 127.341 119.914 -0.189 0.000 2.334 50 V HA 0.503 4.626 4.120 0.005 0.000 0.281 50 V C 0.042 176.000 176.094 -0.227 0.000 1.016 50 V CA -0.428 61.751 62.300 -0.203 0.000 0.832 50 V CB 1.610 33.355 31.823 -0.130 0.000 0.999 50 V HN 0.455 nan 8.190 nan 0.000 0.439 51 L N 6.472 127.482 121.223 -0.354 0.000 2.354 51 L HA 0.641 4.984 4.340 0.005 0.000 0.264 51 L C -2.623 174.161 176.870 -0.143 0.000 1.008 51 L CA -2.203 52.462 54.840 -0.291 0.000 0.819 51 L CB 2.813 44.593 42.059 -0.464 0.000 1.339 51 L HN 0.355 nan 8.230 nan 0.000 0.420 52 P HA 0.090 nan 4.420 nan 0.000 0.271 52 P C -0.475 176.974 177.300 0.247 0.000 1.218 52 P CA -0.335 62.819 63.100 0.089 0.000 0.780 52 P CB 0.639 32.376 31.700 0.061 0.000 0.901 53 V N 2.463 122.517 119.914 0.233 0.000 2.763 53 V HA 0.268 4.391 4.120 0.005 0.000 0.306 53 V C 1.698 177.869 176.094 0.128 0.000 1.059 53 V CA 1.912 64.346 62.300 0.223 0.000 1.138 53 V CB -0.389 31.498 31.823 0.107 0.000 0.940 53 V HN 1.041 nan 8.190 nan 0.000 0.489 54 G N 3.304 112.139 108.800 0.057 0.000 2.176 54 G HA2 -0.215 3.748 3.960 0.005 0.000 0.232 54 G HA3 -0.215 3.748 3.960 0.005 0.000 0.232 54 G C 0.246 175.185 174.900 0.065 0.000 0.986 54 G CA 0.026 45.142 45.100 0.027 0.000 0.643 54 G HN 0.778 nan 8.290 nan 0.000 0.522 55 T N 2.088 116.740 114.554 0.164 0.000 2.832 55 T HA 0.529 4.882 4.350 0.005 0.000 0.296 55 T C 0.854 175.654 174.700 0.166 0.000 0.968 55 T CA 0.007 62.223 62.100 0.193 0.000 1.107 55 T CB 1.236 70.258 68.868 0.257 0.000 0.916 55 T HN 0.271 nan 8.240 nan 0.000 0.517 56 I N 4.820 125.451 120.570 0.101 0.000 2.337 56 I HA 0.252 4.425 4.170 0.005 0.000 0.291 56 I C 0.702 176.874 176.117 0.092 0.000 1.046 56 I CA -0.649 60.695 61.300 0.074 0.000 1.324 56 I CB 0.563 38.588 38.000 0.042 0.000 1.409 56 I HN 0.402 nan 8.210 nan 0.000 0.494 57 V N 2.819 122.798 119.914 0.109 0.000 3.096 57 V HA 0.552 4.675 4.120 0.005 0.000 0.319 57 V C 0.414 176.551 176.094 0.073 0.000 1.082 57 V CA -0.643 61.720 62.300 0.105 0.000 1.022 57 V CB 1.368 33.286 31.823 0.159 0.000 1.103 57 V HN 0.702 nan 8.190 nan 0.000 0.455 58 T N 2.860 117.450 114.554 0.060 0.000 2.851 58 T HA 0.236 4.589 4.350 0.005 0.000 0.298 58 T C 0.867 175.603 174.700 0.059 0.000 0.977 58 T CA 0.050 62.179 62.100 0.049 0.000 1.126 58 T CB 0.714 69.604 68.868 0.037 0.000 0.916 58 T HN 0.962 nan 8.240 nan 0.000 0.529 59 M N 2.422 122.056 119.600 0.055 0.000 2.834 59 M HA -0.007 4.476 4.480 0.005 0.000 0.208 59 M C 0.435 176.784 176.300 0.081 0.000 1.062 59 M CA 0.260 55.599 55.300 0.065 0.000 1.049 59 M CB -0.578 32.052 32.600 0.049 0.000 1.768 59 M HN 0.662 nan 8.290 nan 0.000 0.506 60 E N 0.774 121.022 120.200 0.081 0.000 2.200 60 E HA 0.072 4.425 4.350 0.005 0.000 0.283 60 E C -1.515 175.160 176.600 0.125 0.000 1.015 60 E CA -0.803 55.651 56.400 0.091 0.000 0.819 60 E CB 0.633 30.364 29.700 0.053 0.000 1.081 60 E HN 0.500 nan 8.360 nan 0.000 0.397 61 Y N 4.136 124.452 120.300 0.028 0.000 2.383 61 Y HA 0.262 4.814 4.550 0.003 0.000 0.344 61 Y C -0.609 175.309 175.900 0.029 0.000 0.986 61 Y CA -0.718 57.401 58.100 0.031 0.000 1.175 61 Y CB 0.734 39.211 38.460 0.028 0.000 1.152 61 Y HN 0.447 nan 8.280 nan 0.000 0.511 62 R N 8.036 128.178 120.500 -0.596 0.000 2.435 62 R HA 0.228 4.571 4.340 0.005 0.000 0.308 62 R C 0.827 176.771 176.300 -0.593 0.000 0.975 62 R CA -0.505 55.314 56.100 -0.469 0.000 0.867 62 R CB 1.616 31.794 30.300 -0.204 0.000 1.171 62 R HN 0.951 nan 8.270 nan 0.000 0.470 63 I N 2.256 122.525 120.570 -0.502 0.000 2.423 63 I HA -0.282 3.891 4.170 0.005 0.000 0.254 63 I C 1.125 177.175 176.117 -0.113 0.000 1.151 63 I CA 1.833 62.978 61.300 -0.259 0.000 1.421 63 I CB 0.209 38.182 38.000 -0.044 0.000 1.079 63 I HN 0.616 nan 8.210 nan 0.000 0.431 64 D N 0.028 120.368 120.400 -0.100 0.000 2.339 64 D HA -0.075 4.568 4.640 0.005 0.000 0.217 64 D C 1.061 177.326 176.300 -0.057 0.000 1.050 64 D CA -0.154 53.817 54.000 -0.049 0.000 0.856 64 D CB -0.193 40.584 40.800 -0.038 0.000 0.922 64 D HN 0.260 nan 8.370 nan 0.000 0.518 65 R N 0.475 120.923 120.500 -0.087 0.000 2.428 65 R HA 0.479 4.822 4.340 0.005 0.000 0.294 65 R C -1.389 174.880 176.300 -0.053 0.000 1.000 65 R CA -0.559 55.493 56.100 -0.080 0.000 0.960 65 R CB 1.447 31.689 30.300 -0.097 0.000 1.076 65 R HN -0.173 nan 8.270 nan 0.000 0.475 66 V N 5.289 125.159 119.914 -0.073 0.000 2.419 66 V HA 0.389 4.512 4.120 0.005 0.000 0.287 66 V C -0.309 175.724 176.094 -0.101 0.000 1.017 66 V CA -0.797 61.456 62.300 -0.078 0.000 0.844 66 V CB 1.382 33.089 31.823 -0.194 0.000 1.011 66 V HN 0.797 nan 8.190 nan 0.000 0.429 67 R N 4.402 124.866 120.500 -0.060 0.000 2.308 67 R HA 0.635 4.978 4.340 0.005 0.000 0.305 67 R C -0.906 175.301 176.300 -0.155 0.000 1.053 67 R CA -0.377 55.630 56.100 -0.155 0.000 0.957 67 R CB 1.096 31.317 30.300 -0.130 0.000 1.022 67 R HN 0.584 nan 8.270 nan 0.000 0.461 68 L N 4.502 125.573 121.223 -0.253 0.000 2.287 68 L HA 0.404 4.747 4.340 0.005 0.000 0.287 68 L C -0.709 175.993 176.870 -0.279 0.000 1.022 68 L CA -0.509 54.234 54.840 -0.160 0.000 0.814 68 L CB 0.838 42.817 42.059 -0.133 0.000 1.217 68 L HN 0.473 nan 8.230 nan 0.000 0.420 69 F N 3.489 123.437 119.950 -0.003 0.000 2.371 69 F HA 0.370 4.899 4.527 0.003 0.000 0.363 69 F C 0.447 176.247 175.800 0.000 0.000 1.122 69 F CA -0.696 57.305 58.000 0.002 0.000 1.129 69 F CB 1.511 40.517 39.000 0.010 0.000 1.173 69 F HN 0.190 nan 8.300 nan 0.000 0.489 70 V N 0.674 120.647 119.914 0.098 0.000 2.732 70 V HA 0.649 4.772 4.120 0.005 0.000 0.310 70 V C -0.402 175.732 176.094 0.067 0.000 1.053 70 V CA -0.819 61.516 62.300 0.058 0.000 0.957 70 V CB 1.726 33.551 31.823 0.004 0.000 1.018 70 V HN 0.631 nan 8.190 nan 0.000 0.452 71 D N 2.063 122.492 120.400 0.047 0.000 2.466 71 D HA 0.258 4.901 4.640 0.005 0.000 0.262 71 D C 0.735 177.050 176.300 0.024 0.000 1.177 71 D CA -0.588 53.435 54.000 0.038 0.000 1.035 71 D CB 1.014 41.834 40.800 0.033 0.000 1.105 71 D HN 0.557 nan 8.370 nan 0.000 0.551 72 K N -0.975 119.437 120.400 0.020 0.000 2.281 72 K HA -0.020 4.304 4.320 0.005 0.000 0.203 72 K C 1.405 178.011 176.600 0.008 0.000 1.046 72 K CA 0.906 57.201 56.287 0.013 0.000 0.938 72 K CB -0.145 32.362 32.500 0.012 0.000 0.737 72 K HN 0.399 nan 8.250 nan 0.000 0.458 73 L N 0.144 121.373 121.223 0.009 0.000 2.667 73 L HA 0.060 4.403 4.340 0.005 0.000 0.232 73 L C -0.516 176.355 176.870 0.002 0.000 1.138 73 L CA -0.088 54.755 54.840 0.005 0.000 0.921 73 L CB 0.276 42.339 42.059 0.006 0.000 1.180 73 L HN 0.150 nan 8.230 nan 0.000 0.487 74 D N 0.275 120.676 120.400 0.003 0.000 2.873 74 D HA -0.138 4.505 4.640 0.005 0.000 0.228 74 D C -0.210 176.089 176.300 -0.002 0.000 1.122 74 D CA 0.561 54.558 54.000 -0.004 0.000 0.758 74 D CB -1.033 39.760 40.800 -0.012 0.000 1.094 74 D HN 0.278 nan 8.370 nan 0.000 0.434 75 N N 0.238 118.943 118.700 0.008 0.000 2.466 75 N HA 0.346 5.089 4.740 0.005 0.000 0.294 75 N C 0.373 175.897 175.510 0.023 0.000 1.129 75 N CA -0.540 52.518 53.050 0.012 0.000 0.931 75 N CB 0.791 39.288 38.487 0.015 0.000 1.193 75 N HN -0.048 nan 8.380 nan 0.000 0.500 76 I N 1.492 122.078 120.570 0.026 0.000 2.517 76 I HA 0.064 4.237 4.170 0.005 0.000 0.285 76 I C 1.389 177.542 176.117 0.060 0.000 1.106 76 I CA -0.224 61.103 61.300 0.046 0.000 1.402 76 I CB -0.232 37.795 38.000 0.045 0.000 1.399 76 I HN 0.613 nan 8.210 nan 0.000 0.535 77 A N 6.500 129.369 122.820 0.082 0.000 2.169 77 A HA 0.179 4.502 4.320 0.005 0.000 0.210 77 A C 0.595 178.222 177.584 0.071 0.000 1.168 77 A CA 0.289 52.369 52.037 0.072 0.000 0.813 77 A CB 0.036 19.082 19.000 0.077 0.000 0.861 77 A HN 0.725 nan 8.150 nan 0.000 0.481 78 E N -0.967 119.293 120.200 0.099 0.000 2.416 78 E HA 0.510 4.864 4.350 0.005 0.000 0.273 78 E C -1.376 175.293 176.600 0.114 0.000 0.935 78 E CA -1.177 55.273 56.400 0.083 0.000 0.784 78 E CB 1.625 31.354 29.700 0.048 0.000 1.301 78 E HN -0.150 nan 8.360 nan 0.000 0.454 79 V N 2.537 122.512 119.914 0.103 0.000 2.493 79 V HA 0.082 4.205 4.120 0.005 0.000 0.292 79 V C -2.036 174.169 176.094 0.186 0.000 1.016 79 V CA -0.859 61.522 62.300 0.134 0.000 1.097 79 V CB -0.279 31.608 31.823 0.106 0.000 0.947 79 V HN 0.554 nan 8.190 nan 0.000 0.479 80 P HA 0.394 nan 4.420 nan 0.000 0.271 80 P C -0.361 177.167 177.300 0.380 0.000 1.216 80 P CA -0.111 63.144 63.100 0.258 0.000 0.776 80 P CB 0.607 32.410 31.700 0.172 0.000 0.881 81 R N 1.082 121.780 120.500 0.331 0.000 2.707 81 R HA 0.471 4.814 4.340 0.005 0.000 0.272 81 R C -1.094 175.386 176.300 0.300 0.000 1.011 81 R CA -1.128 55.174 56.100 0.336 0.000 0.893 81 R CB 1.818 32.249 30.300 0.218 0.000 1.233 81 R HN 0.159 nan 8.270 nan 0.000 0.464 82 V N 1.683 121.783 119.914 0.310 0.000 2.811 82 V HA 0.631 4.754 4.120 0.005 0.000 0.302 82 V C 0.815 176.998 176.094 0.149 0.000 1.063 82 V CA 1.008 63.435 62.300 0.211 0.000 1.088 82 V CB 1.121 33.071 31.823 0.211 0.000 0.982 82 V HN 1.040 nan 8.190 nan 0.000 0.485 83 G N 0.000 108.786 108.800 -0.023 0.000 0.000 83 G HA2 0.000 3.963 3.960 0.005 0.000 0.000 83 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 83 G CA 0.000 45.019 45.100 -0.135 0.000 0.000 83 G HN 0.000 nan 8.290 nan 0.000 0.000