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 1y34_1_I DATA FIRST_RESID 20 DATA SEQUENCE MKTEWPELVG KSVEEAKKVI LQDKPAAQII VLPVGTIVTM AYRIDRVRLF 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 0.000 176.245 176.300 -0.091 0.000 1.140 20 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 20 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 21 K N 1.941 122.263 120.400 -0.130 0.000 2.383 21 K HA 0.485 4.805 4.320 -0.000 0.000 0.286 21 K C 0.379 176.718 176.600 -0.435 0.000 1.051 21 K CA 0.863 56.959 56.287 -0.318 0.000 0.974 21 K CB 0.556 32.831 32.500 -0.374 0.000 0.968 21 K HN 0.780 nan 8.250 nan 0.000 0.475 22 T N 0.180 114.431 114.554 -0.504 0.000 3.058 22 T HA 0.197 4.547 4.350 -0.000 0.000 0.278 22 T C -0.223 174.189 174.700 -0.479 0.000 0.974 22 T CA -0.455 61.410 62.100 -0.392 0.000 0.893 22 T CB 0.207 69.020 68.868 -0.092 0.000 1.138 22 T HN 0.566 nan 8.240 nan 0.000 0.529 23 E N 0.170 119.927 120.200 -0.738 0.000 2.383 23 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 23 E C -1.433 174.858 176.600 -0.514 0.000 0.918 23 E CA -0.891 55.297 56.400 -0.352 0.000 0.764 23 E CB 1.673 31.304 29.700 -0.114 0.000 1.252 23 E HN 0.318 nan 8.360 nan 0.000 0.449 24 W N 2.843 124.161 121.300 0.029 0.000 1.890 24 W HA 0.194 4.854 4.660 -0.000 0.000 0.293 24 W C -2.183 174.351 176.519 0.025 0.000 0.895 24 W CA -1.427 55.932 57.345 0.023 0.000 1.968 24 W CB 1.098 30.570 29.460 0.020 0.000 2.198 24 W HN 0.467 nan 8.180 nan 0.000 0.401 25 P HA -0.223 nan 4.420 nan 0.000 0.222 25 P C 1.443 178.806 177.300 0.105 0.000 1.147 25 P CA 1.719 64.884 63.100 0.108 0.000 0.790 25 P CB 0.157 31.889 31.700 0.054 0.000 0.780 26 E N 0.700 120.969 120.200 0.115 0.000 2.409 26 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 26 E C 1.760 178.422 176.600 0.103 0.000 1.024 26 E CA 0.641 57.099 56.400 0.096 0.000 0.861 26 E CB -1.024 28.731 29.700 0.092 0.000 0.788 26 E HN 0.335 nan 8.360 nan 0.000 0.521 27 L N 1.133 122.438 121.223 0.136 0.000 2.509 27 L HA 0.104 4.444 4.340 -0.000 0.000 0.222 27 L C 0.705 177.618 176.870 0.072 0.000 1.123 27 L CA -0.193 54.704 54.840 0.095 0.000 0.856 27 L CB 0.288 42.401 42.059 0.090 0.000 0.985 27 L HN -0.123 nan 8.230 nan 0.000 0.456 28 V N 1.177 121.139 119.914 0.079 0.000 2.599 28 V HA 0.142 4.262 4.120 -0.000 0.000 0.300 28 V C 1.416 177.538 176.094 0.047 0.000 1.034 28 V CA 1.232 63.571 62.300 0.064 0.000 1.115 28 V CB 0.356 32.216 31.823 0.063 0.000 0.934 28 V HN 0.643 nan 8.190 nan 0.000 0.485 29 G N 3.659 112.482 108.800 0.039 0.000 2.199 29 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 29 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 29 G C 0.342 175.256 174.900 0.024 0.000 0.982 29 G CA 0.042 45.159 45.100 0.029 0.000 0.632 29 G HN 0.542 nan 8.290 nan 0.000 0.529 30 K N 1.300 121.714 120.400 0.024 0.000 2.098 30 K HA 0.576 4.896 4.320 -0.000 0.000 0.244 30 K C 1.167 177.771 176.600 0.006 0.000 1.014 30 K CA 0.242 56.537 56.287 0.014 0.000 0.917 30 K CB 0.910 33.419 32.500 0.014 0.000 1.072 30 K HN 0.638 nan 8.250 nan 0.000 0.477 31 S N -0.804 114.896 115.700 -0.001 0.000 2.579 31 S HA -0.009 4.461 4.470 -0.000 0.000 0.275 31 S C 1.337 175.926 174.600 -0.020 0.000 1.345 31 S CA -0.567 57.628 58.200 -0.008 0.000 1.031 31 S CB 0.960 64.153 63.200 -0.011 0.000 0.892 31 S HN 0.380 nan 8.310 nan 0.000 0.529 32 V N 1.793 121.693 119.914 -0.024 0.000 2.469 32 V HA -0.169 3.951 4.120 -0.000 0.000 0.251 32 V C 2.244 178.306 176.094 -0.054 0.000 1.064 32 V CA 2.505 64.780 62.300 -0.041 0.000 1.066 32 V CB -1.089 30.709 31.823 -0.041 0.000 0.667 32 V HN 0.965 nan 8.190 nan 0.000 0.461 33 E N 0.113 120.287 120.200 -0.042 0.000 2.051 33 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 33 E C 2.202 178.772 176.600 -0.050 0.000 0.991 33 E CA 1.770 58.144 56.400 -0.044 0.000 0.799 33 E CB -0.302 29.378 29.700 -0.032 0.000 0.748 33 E HN 0.778 nan 8.360 nan 0.000 0.449 34 E N 0.170 120.346 120.200 -0.040 0.000 2.072 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 34 E C 1.990 178.552 176.600 -0.063 0.000 0.985 34 E CA 0.949 57.325 56.400 -0.039 0.000 0.801 34 E CB -0.103 29.584 29.700 -0.021 0.000 0.750 34 E HN 0.247 nan 8.360 nan 0.000 0.452 35 A N 1.433 124.209 122.820 -0.074 0.000 1.883 35 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 35 A C 2.040 179.511 177.584 -0.189 0.000 1.186 35 A CA 1.853 53.814 52.037 -0.126 0.000 0.624 35 A CB -0.418 18.517 19.000 -0.109 0.000 0.822 35 A HN 0.165 nan 8.150 nan 0.000 0.444 36 K N -0.439 119.871 120.400 -0.149 0.000 2.032 36 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 36 K C 2.251 178.763 176.600 -0.146 0.000 1.048 36 K CA 1.691 57.883 56.287 -0.159 0.000 0.927 36 K CB -0.185 32.246 32.500 -0.115 0.000 0.712 36 K HN 0.529 nan 8.250 nan 0.000 0.441 37 K N 1.076 121.413 120.400 -0.104 0.000 2.032 37 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 37 K C 1.999 178.548 176.600 -0.085 0.000 1.048 37 K CA 1.391 57.632 56.287 -0.077 0.000 0.927 37 K CB -0.020 32.450 32.500 -0.050 0.000 0.712 37 K HN -0.069 nan 8.250 nan 0.000 0.441 38 V N 1.413 121.265 119.914 -0.102 0.000 2.307 38 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 38 V C 2.291 178.290 176.094 -0.158 0.000 1.045 38 V CA 1.781 64.031 62.300 -0.084 0.000 1.024 38 V CB -0.307 31.482 31.823 -0.056 0.000 0.651 38 V HN 0.324 nan 8.190 nan 0.000 0.449 39 I N -0.442 119.898 120.570 -0.384 0.000 2.226 39 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 39 I C 2.206 178.182 176.117 -0.235 0.000 1.100 39 I CA 1.548 62.493 61.300 -0.592 0.000 1.374 39 I CB -0.245 37.237 38.000 -0.863 0.000 1.057 39 I HN 0.247 nan 8.210 nan 0.000 0.413 40 L N -0.160 120.963 121.223 -0.166 0.000 2.275 40 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 40 L C 2.478 179.332 176.870 -0.028 0.000 1.119 40 L CA 1.035 55.826 54.840 -0.082 0.000 0.790 40 L CB -0.501 41.511 42.059 -0.078 0.000 0.919 40 L HN 0.341 nan 8.230 nan 0.000 0.443 41 Q N -0.300 119.492 119.800 -0.014 0.000 2.083 41 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 41 Q C 1.506 177.546 176.000 0.065 0.000 0.969 41 Q CA 1.262 57.079 55.803 0.024 0.000 0.838 41 Q CB 0.072 28.828 28.738 0.031 0.000 0.900 41 Q HN 0.474 nan 8.270 nan 0.000 0.436 42 D N 0.243 120.716 120.400 0.120 0.000 2.234 42 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 42 D C 0.514 176.920 176.300 0.176 0.000 0.962 42 D CA 1.006 55.127 54.000 0.201 0.000 0.855 42 D CB 0.270 41.330 40.800 0.434 0.000 0.951 42 D HN -0.016 nan 8.370 nan 0.000 0.500 43 K N 0.376 120.856 120.400 0.133 0.000 2.992 43 K HA 0.183 4.503 4.320 -0.000 0.000 0.178 43 K C -2.296 174.323 176.600 0.031 0.000 1.122 43 K CA -1.329 55.020 56.287 0.103 0.000 0.926 43 K CB 1.765 34.363 32.500 0.164 0.000 1.121 43 K HN -0.272 nan 8.250 nan 0.000 0.610 44 P HA -0.110 nan 4.420 nan 0.000 0.222 44 P C 0.525 177.820 177.300 -0.010 0.000 1.147 44 P CA 0.780 63.880 63.100 -0.001 0.000 0.790 44 P CB 0.282 31.985 31.700 0.005 0.000 0.780 45 A N -1.072 121.747 122.820 -0.002 0.000 2.379 45 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 45 A C 1.043 178.616 177.584 -0.019 0.000 1.272 45 A CA -0.094 51.938 52.037 -0.010 0.000 0.886 45 A CB -0.868 18.130 19.000 -0.002 0.000 0.962 45 A HN 0.190 nan 8.150 nan 0.000 0.504 46 A N -0.039 122.765 122.820 -0.026 0.000 2.531 46 A HA 0.326 4.646 4.320 -0.000 0.000 0.236 46 A C 0.257 177.806 177.584 -0.058 0.000 1.062 46 A CA 0.193 52.205 52.037 -0.042 0.000 0.760 46 A CB -0.067 18.890 19.000 -0.073 0.000 0.995 46 A HN 0.539 nan 8.150 nan 0.000 0.501 47 Q N 1.310 121.074 119.800 -0.059 0.000 2.421 47 Q HA 0.455 4.795 4.340 -0.000 0.000 0.242 47 Q C -0.919 175.030 176.000 -0.085 0.000 1.024 47 Q CA 0.141 55.906 55.803 -0.065 0.000 0.891 47 Q CB 0.752 29.457 28.738 -0.055 0.000 1.222 47 Q HN 0.700 nan 8.270 nan 0.000 0.483 48 I N 4.116 124.628 120.570 -0.097 0.000 2.331 48 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 48 I C -0.533 175.512 176.117 -0.119 0.000 0.998 48 I CA -0.631 60.596 61.300 -0.123 0.000 1.267 48 I CB 0.977 38.894 38.000 -0.138 0.000 1.386 48 I HN 0.448 nan 8.210 nan 0.000 0.476 49 I N 6.774 127.258 120.570 -0.144 0.000 2.498 49 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 49 I C -0.384 175.610 176.117 -0.206 0.000 1.032 49 I CA -0.577 60.633 61.300 -0.150 0.000 1.073 49 I CB 1.999 39.918 38.000 -0.135 0.000 1.251 49 I HN 0.113 nan 8.210 nan 0.000 0.426 50 V N 7.042 126.853 119.914 -0.173 0.000 2.407 50 V HA 0.541 4.661 4.120 -0.000 0.000 0.278 50 V C -0.028 175.954 176.094 -0.187 0.000 1.037 50 V CA -0.430 61.759 62.300 -0.186 0.000 0.900 50 V CB 1.220 32.972 31.823 -0.118 0.000 0.983 50 V HN 0.466 nan 8.190 nan 0.000 0.459 51 L N 6.006 127.074 121.223 -0.258 0.000 2.393 51 L HA 0.589 4.929 4.340 -0.000 0.000 0.260 51 L C -2.699 174.160 176.870 -0.019 0.000 1.002 51 L CA -2.141 52.597 54.840 -0.171 0.000 0.818 51 L CB 2.950 44.832 42.059 -0.295 0.000 1.369 51 L HN 0.385 nan 8.230 nan 0.000 0.412 52 P HA 0.062 nan 4.420 nan 0.000 0.276 52 P C -0.349 177.112 177.300 0.270 0.000 1.230 52 P CA -0.118 63.059 63.100 0.129 0.000 0.776 52 P CB 1.011 32.761 31.700 0.082 0.000 0.888 53 V N 3.473 123.527 119.914 0.234 0.000 2.872 53 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 53 V C 1.382 177.521 176.094 0.075 0.000 1.072 53 V CA 1.720 64.130 62.300 0.183 0.000 1.148 53 V CB -0.252 31.636 31.823 0.108 0.000 0.954 53 V HN 0.985 nan 8.190 nan 0.000 0.490 54 G N 3.516 112.307 108.800 -0.014 0.000 2.137 54 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 54 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 54 G C 0.134 175.042 174.900 0.014 0.000 1.002 54 G CA 0.484 45.574 45.100 -0.017 0.000 0.702 54 G HN 1.524 nan 8.290 nan 0.000 0.515 55 T N -1.551 113.033 114.554 0.050 0.000 2.948 55 T HA 0.795 5.145 4.350 -0.000 0.000 0.285 55 T C 0.332 175.063 174.700 0.052 0.000 1.019 55 T CA -1.109 61.035 62.100 0.074 0.000 1.013 55 T CB 2.406 71.353 68.868 0.133 0.000 1.117 55 T HN 0.245 nan 8.240 nan 0.000 0.533 56 I N 2.132 122.735 120.570 0.054 0.000 2.428 56 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 56 I C 0.294 176.461 176.117 0.083 0.000 0.985 56 I CA -0.720 60.607 61.300 0.045 0.000 1.260 56 I CB 1.490 39.508 38.000 0.029 0.000 1.389 56 I HN 0.768 nan 8.210 nan 0.000 0.484 57 V N 1.783 121.753 119.914 0.093 0.000 3.102 57 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 57 V C 0.126 176.271 176.094 0.085 0.000 1.135 57 V CA -0.852 61.518 62.300 0.116 0.000 1.022 57 V CB 1.439 33.388 31.823 0.208 0.000 1.056 57 V HN 0.848 nan 8.190 nan 0.000 0.436 58 T N 0.348 114.947 114.554 0.074 0.000 2.932 58 T HA 0.280 4.630 4.350 -0.000 0.000 0.312 58 T C 0.383 175.128 174.700 0.075 0.000 1.071 58 T CA -0.232 61.905 62.100 0.061 0.000 1.128 58 T CB 0.414 69.311 68.868 0.048 0.000 0.984 58 T HN 0.678 nan 8.240 nan 0.000 0.549 59 M N 1.671 121.312 119.600 0.068 0.000 2.866 59 M HA 0.360 4.840 4.480 -0.000 0.000 0.319 59 M C 0.638 176.994 176.300 0.092 0.000 1.244 59 M CA -0.636 54.712 55.300 0.081 0.000 0.974 59 M CB -0.707 31.930 32.600 0.062 0.000 1.291 59 M HN 0.910 nan 8.290 nan 0.000 0.513 60 A N 0.153 123.026 122.820 0.089 0.000 2.304 60 A HA 0.444 4.764 4.320 -0.000 0.000 0.271 60 A C -1.169 176.511 177.584 0.160 0.000 1.091 60 A CA -0.219 51.880 52.037 0.104 0.000 0.812 60 A CB 0.479 19.519 19.000 0.067 0.000 1.056 60 A HN 0.464 nan 8.150 nan 0.000 0.489 61 Y N 0.960 121.278 120.300 0.029 0.000 2.356 61 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 61 Y C 0.125 176.043 175.900 0.030 0.000 0.958 61 Y CA -0.353 57.767 58.100 0.033 0.000 1.196 61 Y CB 0.928 39.406 38.460 0.030 0.000 1.137 61 Y HN 0.661 nan 8.280 nan 0.000 0.485 62 R N 7.059 127.346 120.500 -0.354 0.000 2.388 62 R HA 0.323 4.663 4.340 -0.000 0.000 0.314 62 R C 0.872 176.935 176.300 -0.395 0.000 0.959 62 R CA -0.346 55.602 56.100 -0.254 0.000 0.851 62 R CB 1.071 31.293 30.300 -0.129 0.000 1.168 62 R HN 0.951 nan 8.270 nan 0.000 0.472 63 I N 2.119 122.499 120.570 -0.317 0.000 2.756 63 I HA -0.202 3.968 4.170 -0.000 0.000 0.262 63 I C 0.420 176.467 176.117 -0.116 0.000 1.225 63 I CA 1.315 62.469 61.300 -0.244 0.000 1.472 63 I CB 0.334 38.291 38.000 -0.071 0.000 1.094 63 I HN 0.635 nan 8.210 nan 0.000 0.454 64 D N 0.596 120.939 120.400 -0.094 0.000 2.348 64 D HA -0.016 4.624 4.640 -0.000 0.000 0.211 64 D C 0.892 177.159 176.300 -0.056 0.000 0.998 64 D CA 0.319 54.289 54.000 -0.051 0.000 0.873 64 D CB 0.082 40.858 40.800 -0.039 0.000 0.925 64 D HN 0.314 nan 8.370 nan 0.000 0.524 65 R N 0.686 121.135 120.500 -0.085 0.000 2.474 65 R HA 0.435 4.775 4.340 -0.000 0.000 0.295 65 R C -1.258 175.006 176.300 -0.059 0.000 0.980 65 R CA -0.375 55.678 56.100 -0.078 0.000 0.934 65 R CB 1.433 31.680 30.300 -0.088 0.000 1.101 65 R HN -0.294 nan 8.270 nan 0.000 0.469 66 V N 5.107 124.980 119.914 -0.069 0.000 2.447 66 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 66 V C -0.263 175.765 176.094 -0.110 0.000 1.021 66 V CA -0.820 61.443 62.300 -0.061 0.000 0.850 66 V CB 1.435 33.183 31.823 -0.125 0.000 1.005 66 V HN 0.805 nan 8.190 nan 0.000 0.426 67 R N 4.435 124.876 120.500 -0.099 0.000 2.390 67 R HA 0.637 4.977 4.340 -0.000 0.000 0.291 67 R C -0.957 175.188 176.300 -0.258 0.000 1.070 67 R CA -0.398 55.553 56.100 -0.248 0.000 1.014 67 R CB 1.054 31.153 30.300 -0.335 0.000 1.007 67 R HN 0.556 nan 8.270 nan 0.000 0.466 68 L N 4.193 125.210 121.223 -0.342 0.000 2.319 68 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 68 L C -0.882 175.798 176.870 -0.316 0.000 1.005 68 L CA -0.587 54.122 54.840 -0.218 0.000 0.828 68 L CB 0.906 42.872 42.059 -0.156 0.000 1.227 68 L HN 0.448 nan 8.230 nan 0.000 0.415 69 F N 3.446 123.394 119.950 -0.002 0.000 2.391 69 F HA 0.403 4.930 4.527 0.000 0.000 0.359 69 F C 0.430 176.230 175.800 0.000 0.000 1.122 69 F CA -0.689 57.312 58.000 0.002 0.000 1.120 69 F CB 1.482 40.489 39.000 0.011 0.000 1.142 69 F HN 0.131 nan 8.300 nan 0.000 0.483 70 V N 0.288 120.281 119.914 0.131 0.000 2.667 70 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 70 V C -0.391 175.751 176.094 0.080 0.000 1.048 70 V CA -1.059 61.288 62.300 0.078 0.000 0.928 70 V CB 1.578 33.416 31.823 0.025 0.000 1.004 70 V HN 0.629 nan 8.190 nan 0.000 0.444 71 D N 3.079 123.513 120.400 0.057 0.000 2.414 71 D HA 0.157 4.797 4.640 -0.000 0.000 0.259 71 D C 1.220 177.538 176.300 0.031 0.000 1.269 71 D CA -0.320 53.706 54.000 0.044 0.000 1.028 71 D CB 0.448 41.269 40.800 0.034 0.000 1.093 71 D HN 0.725 nan 8.370 nan 0.000 0.545 72 R N -0.498 120.017 120.500 0.024 0.000 2.285 72 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 72 R C 1.290 177.597 176.300 0.012 0.000 1.068 72 R CA 0.788 56.898 56.100 0.018 0.000 1.004 72 R CB -0.654 29.655 30.300 0.015 0.000 0.873 72 R HN 0.433 nan 8.270 nan 0.000 0.467 73 L N 0.515 121.746 121.223 0.013 0.000 2.592 73 L HA 0.143 4.483 4.340 -0.000 0.000 0.227 73 L C -0.160 176.713 176.870 0.006 0.000 1.127 73 L CA 0.061 54.906 54.840 0.009 0.000 0.884 73 L CB -0.139 41.926 42.059 0.009 0.000 1.065 73 L HN 0.138 nan 8.230 nan 0.000 0.457 74 D N 0.321 120.726 120.400 0.008 0.000 3.017 74 D HA -0.148 4.492 4.640 -0.000 0.000 0.220 74 D C -0.225 176.077 176.300 0.003 0.000 1.141 74 D CA 0.536 54.538 54.000 0.002 0.000 0.848 74 D CB -0.780 40.017 40.800 -0.006 0.000 1.102 74 D HN 0.260 nan 8.370 nan 0.000 0.427 75 N N 0.281 118.988 118.700 0.012 0.000 2.466 75 N HA 0.317 5.057 4.740 -0.000 0.000 0.294 75 N C 0.544 176.071 175.510 0.027 0.000 1.129 75 N CA -0.527 52.532 53.050 0.015 0.000 0.931 75 N CB 0.766 39.263 38.487 0.016 0.000 1.193 75 N HN 0.032 nan 8.380 nan 0.000 0.500 76 I N 1.269 121.856 120.570 0.028 0.000 2.598 76 I HA 0.018 4.188 4.170 -0.000 0.000 0.284 76 I C 1.204 177.358 176.117 0.063 0.000 1.140 76 I CA 0.181 61.510 61.300 0.049 0.000 1.420 76 I CB 0.147 38.173 38.000 0.043 0.000 1.387 76 I HN 0.612 nan 8.210 nan 0.000 0.553 77 A N 6.007 128.880 122.820 0.088 0.000 2.431 77 A HA 0.203 4.523 4.320 -0.000 0.000 0.239 77 A C 0.620 178.247 177.584 0.072 0.000 1.230 77 A CA 0.020 52.100 52.037 0.073 0.000 0.928 77 A CB 0.344 19.386 19.000 0.070 0.000 1.006 77 A HN 0.755 nan 8.150 nan 0.000 0.520 78 Q N -0.415 119.450 119.800 0.108 0.000 2.377 78 Q HA 0.506 4.846 4.340 -0.000 0.000 0.279 78 Q C -1.562 174.518 176.000 0.133 0.000 1.049 78 Q CA -0.630 55.230 55.803 0.095 0.000 0.825 78 Q CB 2.391 31.179 28.738 0.083 0.000 1.401 78 Q HN 0.041 nan 8.270 nan 0.000 0.404 79 V N 4.785 124.767 119.914 0.114 0.000 2.458 79 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 79 V C -2.093 174.123 176.094 0.202 0.000 1.009 79 V CA -0.579 61.807 62.300 0.144 0.000 1.091 79 V CB 0.092 31.983 31.823 0.113 0.000 0.960 79 V HN 0.699 nan 8.190 nan 0.000 0.476 80 P HA 0.345 nan 4.420 nan 0.000 0.271 80 P C -0.523 177.025 177.300 0.413 0.000 1.216 80 P CA -0.188 63.077 63.100 0.276 0.000 0.771 80 P CB 0.480 32.289 31.700 0.182 0.000 0.864 81 R N 0.781 121.493 120.500 0.353 0.000 2.739 81 R HA 0.650 4.990 4.340 -0.000 0.000 0.271 81 R C -0.789 175.701 176.300 0.316 0.000 1.010 81 R CA -1.242 55.072 56.100 0.357 0.000 0.897 81 R CB 0.731 31.165 30.300 0.222 0.000 1.236 81 R HN 0.212 nan 8.270 nan 0.000 0.466 82 V N -0.181 119.914 119.914 0.302 0.000 2.843 82 V HA 0.785 4.905 4.120 -0.000 0.000 0.305 82 V C 0.559 176.663 176.094 0.017 0.000 1.065 82 V CA 1.021 63.411 62.300 0.150 0.000 1.116 82 V CB 0.215 32.110 31.823 0.119 0.000 0.968 82 V HN 1.275 nan 8.190 nan 0.000 0.487 83 G N 0.000 108.695 108.800 -0.175 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 44.843 45.100 -0.429 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925