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 1vc3_1_B DATA FIRST_RESID 26 DATA SEQUENCE VTVDQDLLDA AGILPFEQVD IYDITNGARL TTYALPGERG SGVIGINGAA DATA SEQUENCE AHLVKPGDLV ILVAYGVFDE EEARNLKPTV VLVDERNRIL EVRKG 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.032 176.094 -0.104 0.000 1.182 26 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 26 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 27 T N 6.613 121.121 114.554 -0.075 0.000 2.761 27 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 27 T C -0.269 174.400 174.700 -0.051 0.000 0.934 27 T CA -0.105 61.963 62.100 -0.054 0.000 1.091 27 T CB 1.080 69.925 68.868 -0.038 0.000 0.896 27 T HN 0.679 nan 8.240 nan 0.000 0.515 28 V N 3.686 123.568 119.914 -0.053 0.000 2.531 28 V HA 0.244 4.364 4.120 -0.000 0.000 0.301 28 V C 0.205 176.271 176.094 -0.048 0.000 1.034 28 V CA -1.230 61.040 62.300 -0.050 0.000 0.865 28 V CB 1.916 33.707 31.823 -0.054 0.000 0.995 28 V HN 0.829 nan 8.190 nan 0.000 0.424 29 D N 3.312 123.688 120.400 -0.039 0.000 2.662 29 D HA -0.120 4.520 4.640 -0.000 0.000 0.237 29 D C 1.106 177.383 176.300 -0.040 0.000 1.154 29 D CA 0.752 54.731 54.000 -0.035 0.000 0.861 29 D CB 0.982 41.765 40.800 -0.029 0.000 1.146 29 D HN 0.745 nan 8.370 nan 0.000 0.518 30 Q N 2.687 122.461 119.800 -0.042 0.000 2.368 30 Q HA -0.179 4.161 4.340 -0.000 0.000 0.210 30 Q C 0.756 176.733 176.000 -0.039 0.000 0.982 30 Q CA 1.194 56.968 55.803 -0.048 0.000 0.884 30 Q CB 0.281 28.989 28.738 -0.051 0.000 0.933 30 Q HN 0.498 nan 8.270 nan 0.000 0.460 31 D N 0.062 120.443 120.400 -0.031 0.000 2.178 31 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 31 D C 1.689 177.974 176.300 -0.026 0.000 0.974 31 D CA 0.877 54.861 54.000 -0.025 0.000 0.841 31 D CB 0.005 40.792 40.800 -0.021 0.000 0.953 31 D HN 0.349 nan 8.370 nan 0.000 0.478 32 L N 0.060 121.266 121.223 -0.030 0.000 2.156 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 32 L C 2.459 179.309 176.870 -0.034 0.000 1.095 32 L CA 0.419 55.240 54.840 -0.030 0.000 0.770 32 L CB -0.263 41.777 42.059 -0.032 0.000 0.914 32 L HN 0.023 nan 8.230 nan 0.000 0.439 33 L N -0.424 120.775 121.223 -0.040 0.000 2.093 33 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 33 L C 2.227 179.075 176.870 -0.036 0.000 1.085 33 L CA 1.010 55.824 54.840 -0.044 0.000 0.755 33 L CB -0.594 41.429 42.059 -0.059 0.000 0.904 33 L HN 0.282 nan 8.230 nan 0.000 0.435 34 D N 0.409 120.789 120.400 -0.033 0.000 2.117 34 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 34 D C 2.223 178.512 176.300 -0.020 0.000 0.987 34 D CA 1.543 55.528 54.000 -0.025 0.000 0.829 34 D CB 0.029 40.815 40.800 -0.023 0.000 0.961 34 D HN 0.310 nan 8.370 nan 0.000 0.460 35 A N 0.840 123.648 122.820 -0.020 0.000 1.969 35 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 35 A C 2.236 179.810 177.584 -0.016 0.000 1.169 35 A CA 1.815 53.843 52.037 -0.016 0.000 0.635 35 A CB -0.336 18.655 19.000 -0.016 0.000 0.810 35 A HN 0.236 nan 8.150 nan 0.000 0.445 36 A N -1.894 120.914 122.820 -0.021 0.000 2.021 36 A HA 0.399 4.719 4.320 -0.000 0.000 0.216 36 A C 1.877 179.452 177.584 -0.015 0.000 1.163 36 A CA 1.353 53.378 52.037 -0.021 0.000 0.676 36 A CB -0.729 18.252 19.000 -0.031 0.000 0.818 36 A HN 1.876 nan 8.150 nan 0.000 0.453 37 G N -1.027 107.764 108.800 -0.014 0.000 2.142 37 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.225 37 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.225 37 G C -0.034 174.860 174.900 -0.010 0.000 1.015 37 G CA 0.230 45.326 45.100 -0.007 0.000 0.716 37 G HN 0.448 nan 8.290 nan 0.000 0.508 38 I N 0.871 121.429 120.570 -0.020 0.000 2.359 38 I HA 0.453 4.623 4.170 -0.000 0.000 0.294 38 I C 0.923 177.021 176.117 -0.031 0.000 0.987 38 I CA -0.940 60.347 61.300 -0.021 0.000 1.225 38 I CB 1.269 39.251 38.000 -0.030 0.000 1.366 38 I HN -0.035 nan 8.210 nan 0.000 0.466 39 L N 7.265 128.475 121.223 -0.023 0.000 2.421 39 L HA 0.438 4.778 4.340 -0.000 0.000 0.263 39 L C -2.273 174.546 176.870 -0.084 0.000 1.122 39 L CA -1.887 52.928 54.840 -0.042 0.000 0.804 39 L CB 0.443 42.498 42.059 -0.007 0.000 1.150 39 L HN 0.237 nan 8.230 nan 0.000 0.457 40 P HA 0.115 nan 4.420 nan 0.000 0.268 40 P C -0.397 176.644 177.300 -0.431 0.000 1.204 40 P CA 0.275 63.085 63.100 -0.484 0.000 0.768 40 P CB 0.162 31.403 31.700 -0.765 0.000 0.842 41 F N -1.668 118.332 119.950 0.084 0.000 2.544 41 F HA -0.219 4.308 4.527 -0.000 0.000 0.389 41 F C 0.815 176.636 175.800 0.035 0.000 0.588 41 F CA 0.165 58.189 58.000 0.041 0.000 1.461 41 F CB -1.334 37.630 39.000 -0.061 0.000 1.995 41 F HN 0.305 nan 8.300 nan 0.000 0.282 42 E N 2.510 122.814 120.200 0.173 0.000 2.354 42 E HA 0.150 4.500 4.350 -0.000 0.000 0.269 42 E C 0.299 176.995 176.600 0.159 0.000 1.036 42 E CA -0.375 56.102 56.400 0.128 0.000 0.876 42 E CB 0.841 30.582 29.700 0.069 0.000 1.009 42 E HN 0.308 nan 8.360 nan 0.000 0.416 43 Q N 2.725 122.610 119.800 0.143 0.000 2.337 43 Q HA 0.269 4.609 4.340 -0.000 0.000 0.270 43 Q C -0.935 175.138 176.000 0.121 0.000 1.002 43 Q CA -0.441 55.458 55.803 0.160 0.000 0.888 43 Q CB 0.854 29.675 28.738 0.139 0.000 1.222 43 Q HN 0.395 nan 8.270 nan 0.000 0.400 44 V N 0.087 120.060 119.914 0.097 0.000 3.049 44 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 44 V C -1.300 174.789 176.094 -0.008 0.000 1.148 44 V CA -1.163 61.151 62.300 0.023 0.000 0.990 44 V CB 2.260 34.065 31.823 -0.030 0.000 1.039 44 V HN 0.727 nan 8.190 nan 0.000 0.430 45 D N 1.933 122.279 120.400 -0.091 0.000 2.181 45 D HA 0.717 5.357 4.640 -0.000 0.000 0.248 45 D C -0.594 175.436 176.300 -0.450 0.000 1.020 45 D CA -0.078 53.792 54.000 -0.216 0.000 0.891 45 D CB 2.024 42.693 40.800 -0.217 0.000 1.187 45 D HN 0.693 nan 8.370 nan 0.000 0.443 46 I N 2.335 122.686 120.570 -0.366 0.000 2.418 46 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 46 I C -0.869 175.142 176.117 -0.178 0.000 1.008 46 I CA -0.806 60.320 61.300 -0.290 0.000 1.104 46 I CB 1.078 39.015 38.000 -0.106 0.000 1.264 46 I HN 0.206 nan 8.210 nan 0.000 0.438 47 Y N 3.875 124.192 120.300 0.028 0.000 2.334 47 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 47 Y C 0.081 175.992 175.900 0.018 0.000 0.960 47 Y CA -1.093 57.024 58.100 0.029 0.000 1.164 47 Y CB 1.650 40.131 38.460 0.035 0.000 1.155 47 Y HN 0.460 nan 8.280 nan 0.000 0.478 48 D N 4.429 124.933 120.400 0.173 0.000 2.339 48 D HA 0.186 4.825 4.640 -0.000 0.000 0.241 48 D C 0.781 177.128 176.300 0.078 0.000 1.183 48 D CA 0.224 54.280 54.000 0.094 0.000 0.859 48 D CB 1.021 41.863 40.800 0.069 0.000 1.067 48 D HN 0.658 nan 8.370 nan 0.000 0.484 49 I N 2.100 122.708 120.570 0.063 0.000 2.439 49 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 49 I C 2.146 178.282 176.117 0.032 0.000 1.139 49 I CA 0.730 62.058 61.300 0.046 0.000 1.438 49 I CB 0.085 38.108 38.000 0.039 0.000 1.085 49 I HN 0.346 nan 8.210 nan 0.000 0.427 50 T N 1.211 115.782 114.554 0.029 0.000 2.812 50 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 50 T C 1.364 176.077 174.700 0.022 0.000 1.042 50 T CA 1.796 63.908 62.100 0.021 0.000 1.140 50 T CB -0.232 68.646 68.868 0.017 0.000 0.870 50 T HN 0.480 nan 8.240 nan 0.000 0.445 51 N N -0.500 118.216 118.700 0.027 0.000 2.159 51 N HA 0.301 5.041 4.740 -0.000 0.000 0.217 51 N C 1.150 176.677 175.510 0.030 0.000 1.223 51 N CA 0.612 53.678 53.050 0.026 0.000 0.896 51 N CB 0.251 38.754 38.487 0.026 0.000 1.064 51 N HN 0.359 nan 8.380 nan 0.000 0.518 52 G N -0.740 108.082 108.800 0.037 0.000 2.176 52 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 52 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 52 G C 0.359 175.290 174.900 0.051 0.000 0.979 52 G CA 0.094 45.216 45.100 0.037 0.000 0.641 52 G HN 0.811 nan 8.290 nan 0.000 0.530 53 A N -0.039 122.819 122.820 0.063 0.000 2.425 53 A HA 0.709 5.029 4.320 -0.000 0.000 0.242 53 A C 0.728 178.387 177.584 0.124 0.000 1.077 53 A CA 0.605 52.688 52.037 0.077 0.000 0.781 53 A CB 0.281 19.319 19.000 0.064 0.000 1.020 53 A HN 0.659 nan 8.150 nan 0.000 0.494 54 R N 0.405 120.987 120.500 0.138 0.000 2.533 54 R HA 0.565 4.905 4.340 -0.000 0.000 0.288 54 R C -1.486 174.923 176.300 0.182 0.000 1.039 54 R CA -0.559 55.688 56.100 0.245 0.000 0.909 54 R CB 1.580 32.012 30.300 0.221 0.000 1.195 54 R HN 0.757 nan 8.270 nan 0.000 0.438 55 L N -1.949 119.375 121.223 0.168 0.000 2.600 55 L HA 0.729 5.068 4.340 -0.000 0.000 0.257 55 L C -0.832 176.083 176.870 0.075 0.000 1.048 55 L CA -0.653 54.248 54.840 0.101 0.000 0.869 55 L CB 2.092 44.189 42.059 0.062 0.000 1.482 55 L HN 0.315 nan 8.230 nan 0.000 0.408 56 T N 0.096 114.691 114.554 0.068 0.000 2.829 56 T HA 0.784 5.133 4.350 -0.000 0.000 0.280 56 T C -0.445 174.289 174.700 0.057 0.000 0.999 56 T CA -0.037 62.103 62.100 0.066 0.000 0.983 56 T CB 1.682 70.603 68.868 0.089 0.000 0.968 56 T HN 1.025 nan 8.240 nan 0.000 0.446 57 T N 1.349 115.935 114.554 0.053 0.000 2.626 57 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 57 T C -2.054 172.720 174.700 0.123 0.000 1.194 57 T CA -0.585 61.540 62.100 0.041 0.000 1.112 57 T CB 0.396 69.207 68.868 -0.094 0.000 1.714 57 T HN 0.636 nan 8.240 nan 0.000 0.457 58 Y N -0.457 119.866 120.300 0.039 0.000 2.615 58 Y HA 0.891 5.441 4.550 -0.000 0.000 0.341 58 Y C -0.608 175.313 175.900 0.036 0.000 1.089 58 Y CA -1.409 56.722 58.100 0.050 0.000 1.049 58 Y CB 0.957 39.474 38.460 0.094 0.000 1.296 58 Y HN 0.727 nan 8.280 nan 0.000 0.470 59 A N 2.713 125.664 122.820 0.218 0.000 2.310 59 A HA 0.749 5.069 4.320 -0.000 0.000 0.299 59 A C -1.152 176.490 177.584 0.097 0.000 1.147 59 A CA -0.699 51.379 52.037 0.068 0.000 0.818 59 A CB 0.383 19.388 19.000 0.007 0.000 1.096 59 A HN 0.770 nan 8.150 nan 0.000 0.495 60 L N 3.341 124.560 121.223 -0.005 0.000 2.362 60 L HA 0.467 4.807 4.340 -0.000 0.000 0.271 60 L C -2.258 174.554 176.870 -0.097 0.000 1.002 60 L CA -2.221 52.598 54.840 -0.034 0.000 0.818 60 L CB 2.844 44.934 42.059 0.050 0.000 1.298 60 L HN 0.529 nan 8.230 nan 0.000 0.420 61 P HA 0.134 nan 4.420 nan 0.000 0.276 61 P C -0.478 176.782 177.300 -0.066 0.000 1.243 61 P CA 0.017 63.046 63.100 -0.119 0.000 0.768 61 P CB 1.347 32.956 31.700 -0.152 0.000 0.856 62 G N 2.138 110.905 108.800 -0.053 0.000 2.537 62 G HA2 0.279 4.239 3.960 -0.000 0.000 0.323 62 G HA3 0.279 4.239 3.960 -0.000 0.000 0.323 62 G C -0.768 174.114 174.900 -0.030 0.000 1.207 62 G CA -0.712 44.367 45.100 -0.035 0.000 0.976 62 G HN 0.557 nan 8.290 nan 0.000 0.487 63 E N 0.267 120.454 120.200 -0.022 0.000 2.585 63 E HA -0.017 4.332 4.350 -0.000 0.000 0.252 63 E C 0.250 176.838 176.600 -0.020 0.000 0.981 63 E CA 0.099 56.488 56.400 -0.018 0.000 0.943 63 E CB 0.339 30.031 29.700 -0.013 0.000 0.923 63 E HN 0.255 nan 8.360 nan 0.000 0.486 64 R N 2.802 123.290 120.500 -0.019 0.000 2.522 64 R HA 0.103 4.443 4.340 -0.000 0.000 0.284 64 R C 1.093 177.383 176.300 -0.016 0.000 1.032 64 R CA 0.925 57.014 56.100 -0.019 0.000 1.049 64 R CB 0.437 30.726 30.300 -0.018 0.000 0.956 64 R HN 0.935 nan 8.270 nan 0.000 0.422 65 G N 1.170 109.960 108.800 -0.016 0.000 2.179 65 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 65 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 65 G C 0.900 175.792 174.900 -0.013 0.000 0.977 65 G CA 0.687 45.779 45.100 -0.014 0.000 0.641 65 G HN 0.680 nan 8.290 nan 0.000 0.533 66 S N -0.263 115.428 115.700 -0.015 0.000 2.461 66 S HA 0.370 4.840 4.470 -0.000 0.000 0.228 66 S C 2.350 176.941 174.600 -0.015 0.000 1.005 66 S CA 1.493 59.685 58.200 -0.014 0.000 0.942 66 S CB -0.074 63.117 63.200 -0.014 0.000 0.776 66 S HN 2.382 nan 8.310 nan 0.000 0.514 67 G N 0.760 109.549 108.800 -0.017 0.000 2.160 67 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.251 67 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.251 67 G C 0.096 174.984 174.900 -0.020 0.000 1.008 67 G CA 0.204 45.293 45.100 -0.018 0.000 0.724 67 G HN 1.025 nan 8.290 nan 0.000 0.514 68 V N 1.206 121.107 119.914 -0.022 0.000 2.637 68 V HA 0.531 4.651 4.120 -0.000 0.000 0.296 68 V C 0.347 176.424 176.094 -0.028 0.000 1.046 68 V CA -0.172 62.114 62.300 -0.024 0.000 1.066 68 V CB 0.753 32.562 31.823 -0.023 0.000 0.968 68 V HN 0.273 nan 8.190 nan 0.000 0.483 69 I N 7.293 127.846 120.570 -0.029 0.000 2.583 69 I HA 0.400 4.570 4.170 -0.000 0.000 0.276 69 I C 0.412 176.508 176.117 -0.035 0.000 1.089 69 I CA -0.042 61.237 61.300 -0.034 0.000 1.103 69 I CB 0.980 38.961 38.000 -0.031 0.000 1.209 69 I HN 0.709 nan 8.210 nan 0.000 0.484 70 G N 6.662 115.438 108.800 -0.040 0.000 2.417 70 G HA2 0.609 4.569 3.960 -0.000 0.000 0.320 70 G HA3 0.609 4.569 3.960 -0.000 0.000 0.320 70 G C -0.362 174.507 174.900 -0.051 0.000 1.204 70 G CA -0.319 44.758 45.100 -0.040 0.000 0.923 70 G HN 0.280 nan 8.290 nan 0.000 0.466 71 I N 3.042 123.583 120.570 -0.048 0.000 2.291 71 I HA 0.209 4.378 4.170 -0.000 0.000 0.292 71 I C -0.449 175.635 176.117 -0.055 0.000 1.064 71 I CA -0.848 60.419 61.300 -0.055 0.000 1.269 71 I CB 0.393 38.367 38.000 -0.043 0.000 1.418 71 I HN 0.343 nan 8.210 nan 0.000 0.485 72 N N 4.729 123.388 118.700 -0.069 0.000 2.417 72 N HA 0.661 5.401 4.740 -0.000 0.000 0.300 72 N C 0.607 176.085 175.510 -0.053 0.000 1.102 72 N CA 0.036 53.051 53.050 -0.057 0.000 0.886 72 N CB 2.365 40.817 38.487 -0.058 0.000 1.203 72 N HN 0.834 nan 8.380 nan 0.000 0.496 73 G N 0.577 109.359 108.800 -0.029 0.000 2.584 73 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.229 73 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.229 73 G C 0.776 175.688 174.900 0.019 0.000 1.320 73 G CA 0.298 45.395 45.100 -0.005 0.000 0.891 73 G HN 0.704 nan 8.290 nan 0.000 0.573 74 A N -0.681 122.175 122.820 0.060 0.000 2.032 74 A HA 0.238 4.558 4.320 -0.000 0.000 0.221 74 A C 2.969 180.637 177.584 0.140 0.000 1.165 74 A CA 3.436 55.559 52.037 0.143 0.000 0.645 74 A CB -0.976 18.091 19.000 0.112 0.000 0.807 74 A HN 2.455 nan 8.150 nan 0.000 0.453 75 A N -0.258 122.595 122.820 0.055 0.000 2.076 75 A HA 0.150 4.470 4.320 -0.000 0.000 0.220 75 A C 2.314 179.917 177.584 0.033 0.000 1.160 75 A CA 1.741 53.801 52.037 0.038 0.000 0.653 75 A CB -0.786 18.211 19.000 -0.005 0.000 0.801 75 A HN 1.123 nan 8.150 nan 0.000 0.455 76 A N -1.373 121.445 122.820 -0.004 0.000 2.125 76 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 76 A C 1.874 179.411 177.584 -0.077 0.000 1.156 76 A CA 1.308 53.307 52.037 -0.063 0.000 0.671 76 A CB -0.843 18.095 19.000 -0.102 0.000 0.794 76 A HN 0.693 nan 8.150 nan 0.000 0.459 77 H N -0.634 118.435 119.070 -0.002 0.000 2.462 77 H HA 0.063 4.619 4.556 -0.000 0.000 0.292 77 H C 1.634 176.965 175.328 0.005 0.000 1.049 77 H CA 1.567 57.617 56.048 0.002 0.000 1.334 77 H CB 0.154 29.918 29.762 0.005 0.000 1.404 77 H HN 0.483 nan 8.280 nan 0.000 0.544 78 L N -0.220 121.078 121.223 0.125 0.000 2.500 78 L HA 0.141 4.481 4.340 -0.000 0.000 0.219 78 L C 0.325 177.224 176.870 0.047 0.000 1.057 78 L CA 0.198 55.085 54.840 0.078 0.000 0.854 78 L CB 0.773 42.876 42.059 0.073 0.000 1.078 78 L HN -0.147 nan 8.230 nan 0.000 0.480 79 V N 1.950 121.882 119.914 0.030 0.000 2.378 79 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 79 V C -0.313 175.780 176.094 -0.002 0.000 1.016 79 V CA -0.796 61.512 62.300 0.013 0.000 0.840 79 V CB 1.432 33.259 31.823 0.006 0.000 0.994 79 V HN 0.077 nan 8.190 nan 0.000 0.431 80 K N 4.485 124.884 120.400 -0.001 0.000 2.185 80 K HA 0.612 4.932 4.320 -0.000 0.000 0.240 80 K C -2.822 173.771 176.600 -0.011 0.000 0.983 80 K CA -2.489 53.792 56.287 -0.011 0.000 0.873 80 K CB 1.238 33.734 32.500 -0.007 0.000 1.118 80 K HN 0.236 nan 8.250 nan 0.000 0.441 81 P HA 0.048 nan 4.420 nan 0.000 0.265 81 P C 0.640 177.934 177.300 -0.010 0.000 1.193 81 P CA 0.955 64.046 63.100 -0.015 0.000 0.765 81 P CB 0.354 32.044 31.700 -0.017 0.000 0.823 82 G N 1.876 110.671 108.800 -0.009 0.000 2.234 82 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.235 82 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.235 82 G C 0.010 174.909 174.900 -0.002 0.000 0.997 82 G CA -0.332 44.765 45.100 -0.005 0.000 0.623 82 G HN 0.501 nan 8.290 nan 0.000 0.514 83 D N 0.580 120.980 120.400 -0.001 0.000 2.399 83 D HA 0.500 5.140 4.640 -0.000 0.000 0.241 83 D C 0.894 177.197 176.300 0.004 0.000 1.133 83 D CA 0.067 54.070 54.000 0.004 0.000 0.890 83 D CB 0.846 41.650 40.800 0.007 0.000 1.201 83 D HN 0.298 nan 8.370 nan 0.000 0.432 84 L N 1.836 123.065 121.223 0.010 0.000 2.289 84 L HA 0.481 4.821 4.340 -0.000 0.000 0.285 84 L C 0.101 176.982 176.870 0.018 0.000 1.049 84 L CA -0.685 54.161 54.840 0.011 0.000 0.804 84 L CB 1.131 43.198 42.059 0.013 0.000 1.195 84 L HN 0.195 nan 8.230 nan 0.000 0.428 85 V N 1.282 121.203 119.914 0.012 0.000 3.160 85 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 85 V C -0.722 175.378 176.094 0.011 0.000 1.181 85 V CA -0.826 61.484 62.300 0.017 0.000 1.047 85 V CB 2.497 34.318 31.823 -0.003 0.000 1.068 85 V HN 0.549 nan 8.190 nan 0.000 0.441 86 I N 1.948 122.526 120.570 0.012 0.000 2.466 86 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 86 I C -0.996 175.053 176.117 -0.113 0.000 1.026 86 I CA -0.495 60.800 61.300 -0.009 0.000 1.078 86 I CB 1.944 39.998 38.000 0.089 0.000 1.249 86 I HN 0.446 nan 8.210 nan 0.000 0.429 87 L N 6.930 128.080 121.223 -0.121 0.000 2.280 87 L HA 0.629 4.969 4.340 -0.000 0.000 0.287 87 L C -0.660 176.095 176.870 -0.192 0.000 1.023 87 L CA -0.854 53.881 54.840 -0.174 0.000 0.819 87 L CB 1.538 43.529 42.059 -0.114 0.000 1.212 87 L HN 0.277 nan 8.230 nan 0.000 0.420 88 V N 2.077 121.820 119.914 -0.286 0.000 2.604 88 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 88 V C 0.083 175.976 176.094 -0.334 0.000 1.043 88 V CA -0.569 61.538 62.300 -0.321 0.000 0.888 88 V CB 1.799 33.399 31.823 -0.372 0.000 0.995 88 V HN 0.845 nan 8.190 nan 0.000 0.429 89 A N 3.903 126.519 122.820 -0.340 0.000 2.342 89 A HA 0.896 5.216 4.320 -0.000 0.000 0.323 89 A C -1.529 175.891 177.584 -0.273 0.000 1.125 89 A CA -0.451 51.468 52.037 -0.197 0.000 0.785 89 A CB 0.909 19.868 19.000 -0.068 0.000 1.221 89 A HN 0.734 nan 8.150 nan 0.000 0.463 90 Y N 0.673 121.025 120.300 0.087 0.000 2.429 90 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 90 Y C 0.906 176.893 175.900 0.145 0.000 1.004 90 Y CA -0.214 57.964 58.100 0.130 0.000 1.075 90 Y CB 2.524 41.053 38.460 0.115 0.000 1.214 90 Y HN 0.876 nan 8.280 nan 0.000 0.455 91 G N 0.570 109.620 108.800 0.417 0.000 2.685 91 G HA2 0.616 4.576 3.960 -0.000 0.000 0.298 91 G HA3 0.616 4.576 3.960 -0.000 0.000 0.298 91 G C -1.774 173.294 174.900 0.280 0.000 1.277 91 G CA -0.935 44.309 45.100 0.240 0.000 0.986 91 G HN 0.404 nan 8.290 nan 0.000 0.487 92 V N 0.673 120.582 119.914 -0.008 0.000 2.357 92 V HA 0.541 4.661 4.120 -0.000 0.000 0.284 92 V C -1.024 175.030 176.094 -0.066 0.000 1.018 92 V CA -0.445 61.899 62.300 0.073 0.000 0.841 92 V CB 0.383 32.217 31.823 0.018 0.000 0.991 92 V HN 0.461 nan 8.190 nan 0.000 0.437 93 F N 1.495 121.466 119.950 0.036 0.000 2.556 93 F HA 0.561 5.088 4.527 0.000 0.000 0.327 93 F C 0.582 176.395 175.800 0.022 0.000 1.059 93 F CA -1.094 56.923 58.000 0.029 0.000 0.953 93 F CB 1.151 40.169 39.000 0.031 0.000 1.227 93 F HN 0.383 nan 8.300 nan 0.000 0.478 94 D N 0.500 121.036 120.400 0.226 0.000 2.354 94 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 94 D C 1.032 177.415 176.300 0.137 0.000 1.138 94 D CA -0.081 53.999 54.000 0.132 0.000 0.958 94 D CB 1.158 42.010 40.800 0.085 0.000 1.144 94 D HN 0.742 nan 8.370 nan 0.000 0.458 95 E N 0.725 120.975 120.200 0.084 0.000 2.070 95 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 95 E C 1.559 178.191 176.600 0.054 0.000 1.004 95 E CA 1.468 57.904 56.400 0.060 0.000 0.805 95 E CB 0.163 29.887 29.700 0.039 0.000 0.744 95 E HN 0.528 nan 8.360 nan 0.000 0.451 96 E N 0.115 120.349 120.200 0.057 0.000 2.077 96 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 96 E C 2.037 178.674 176.600 0.063 0.000 0.989 96 E CA 1.329 57.758 56.400 0.049 0.000 0.800 96 E CB -0.051 29.675 29.700 0.044 0.000 0.746 96 E HN 0.325 nan 8.360 nan 0.000 0.452 97 E N -0.378 119.889 120.200 0.111 0.000 2.150 97 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 97 E C 1.846 178.516 176.600 0.116 0.000 0.985 97 E CA 0.777 57.278 56.400 0.169 0.000 0.814 97 E CB -0.060 29.818 29.700 0.298 0.000 0.752 97 E HN 0.330 nan 8.360 nan 0.000 0.466 98 A N 1.156 124.011 122.820 0.057 0.000 1.930 98 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 98 A C 2.078 179.585 177.584 -0.129 0.000 1.175 98 A CA 1.201 53.145 52.037 -0.155 0.000 0.627 98 A CB -0.352 18.601 19.000 -0.079 0.000 0.815 98 A HN 0.150 nan 8.150 nan 0.000 0.443 99 R N -0.653 119.820 120.500 -0.045 0.000 2.280 99 R HA -0.011 4.329 4.340 -0.000 0.000 0.207 99 R C 0.306 176.587 176.300 -0.033 0.000 1.043 99 R CA 1.182 57.260 56.100 -0.037 0.000 1.006 99 R CB -0.158 30.135 30.300 -0.012 0.000 0.885 99 R HN 0.565 nan 8.270 nan 0.000 0.467 100 N N -0.291 118.394 118.700 -0.026 0.000 2.177 100 N HA 0.055 4.795 4.740 -0.000 0.000 0.218 100 N C -0.787 174.711 175.510 -0.019 0.000 1.182 100 N CA -0.262 52.782 53.050 -0.011 0.000 0.882 100 N CB 0.615 39.110 38.487 0.015 0.000 1.052 100 N HN -0.026 nan 8.380 nan 0.000 0.519 101 L N 1.573 122.754 121.223 -0.070 0.000 2.453 101 L HA 0.435 4.774 4.340 -0.000 0.000 0.272 101 L C 0.191 177.023 176.870 -0.063 0.000 1.182 101 L CA 0.283 55.069 54.840 -0.091 0.000 0.858 101 L CB 0.095 41.978 42.059 -0.294 0.000 1.120 101 L HN 0.079 nan 8.230 nan 0.000 0.474 102 K N 5.623 126.009 120.400 -0.024 0.000 2.579 102 K HA 0.598 4.918 4.320 -0.000 0.000 0.225 102 K C -2.662 173.934 176.600 -0.008 0.000 0.992 102 K CA -1.411 54.866 56.287 -0.016 0.000 1.018 102 K CB -0.077 32.420 32.500 -0.005 0.000 1.249 102 K HN 0.592 nan 8.250 nan 0.000 0.489 103 P HA 0.153 nan 4.420 nan 0.000 0.267 103 P C -0.199 177.097 177.300 -0.007 0.000 1.200 103 P CA 0.070 63.163 63.100 -0.011 0.000 0.772 103 P CB 0.907 32.590 31.700 -0.029 0.000 0.855 104 T N 1.790 116.341 114.554 -0.004 0.000 2.767 104 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 104 T C -0.299 174.391 174.700 -0.016 0.000 0.963 104 T CA -0.349 61.747 62.100 -0.007 0.000 1.019 104 T CB 0.491 69.358 68.868 -0.002 0.000 0.923 104 T HN 0.012 nan 8.240 nan 0.000 0.468 105 V N 4.344 124.249 119.914 -0.014 0.000 2.444 105 V HA 0.397 4.517 4.120 -0.000 0.000 0.294 105 V C -0.208 175.877 176.094 -0.014 0.000 1.022 105 V CA -0.817 61.473 62.300 -0.017 0.000 0.850 105 V CB 1.841 33.657 31.823 -0.012 0.000 0.992 105 V HN 0.700 nan 8.190 nan 0.000 0.426 106 V N 6.640 126.543 119.914 -0.018 0.000 2.370 106 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 106 V C -0.087 175.999 176.094 -0.014 0.000 1.029 106 V CA -0.435 61.855 62.300 -0.016 0.000 0.870 106 V CB 1.472 33.283 31.823 -0.020 0.000 0.984 106 V HN 0.619 nan 8.190 nan 0.000 0.451 107 L N 6.302 127.519 121.223 -0.011 0.000 2.295 107 L HA 0.786 5.126 4.340 -0.000 0.000 0.285 107 L C -0.172 176.693 176.870 -0.009 0.000 1.035 107 L CA -0.664 54.171 54.840 -0.008 0.000 0.806 107 L CB 1.771 43.827 42.059 -0.006 0.000 1.214 107 L HN 0.614 nan 8.230 nan 0.000 0.426 108 V N -1.256 118.653 119.914 -0.009 0.000 3.102 108 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 108 V C -0.803 175.286 176.094 -0.007 0.000 1.135 108 V CA -0.896 61.399 62.300 -0.009 0.000 1.022 108 V CB 2.072 33.888 31.823 -0.012 0.000 1.056 108 V HN 0.770 nan 8.190 nan 0.000 0.436 109 D N 0.787 121.183 120.400 -0.007 0.000 2.507 109 D HA 0.213 4.853 4.640 -0.000 0.000 0.280 109 D C 1.064 177.360 176.300 -0.006 0.000 1.219 109 D CA 0.225 54.221 54.000 -0.006 0.000 1.085 109 D CB 0.176 40.972 40.800 -0.006 0.000 1.134 109 D HN 0.717 nan 8.370 nan 0.000 0.583 110 E N -0.532 119.665 120.200 -0.005 0.000 2.409 110 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 110 E C 0.745 177.341 176.600 -0.007 0.000 1.024 110 E CA 0.727 57.124 56.400 -0.005 0.000 0.861 110 E CB -0.173 29.524 29.700 -0.004 0.000 0.788 110 E HN 0.301 nan 8.360 nan 0.000 0.521 111 R N 0.484 120.979 120.500 -0.008 0.000 2.472 111 R HA 0.214 4.554 4.340 -0.000 0.000 0.279 111 R C -0.218 176.075 176.300 -0.011 0.000 0.953 111 R CA 0.284 56.379 56.100 -0.009 0.000 1.088 111 R CB -0.577 29.718 30.300 -0.008 0.000 1.197 111 R HN 0.267 nan 8.270 nan 0.000 0.536 112 N N 0.638 119.331 118.700 -0.011 0.000 2.815 112 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 112 N C -0.690 174.811 175.510 -0.014 0.000 1.114 112 N CA 0.403 53.445 53.050 -0.014 0.000 0.717 112 N CB -0.603 37.873 38.487 -0.017 0.000 1.074 112 N HN -0.067 nan 8.380 nan 0.000 0.555 113 R N 0.695 121.188 120.500 -0.012 0.000 2.428 113 R HA 0.508 4.848 4.340 -0.000 0.000 0.294 113 R C 0.190 176.484 176.300 -0.011 0.000 1.000 113 R CA -0.632 55.462 56.100 -0.011 0.000 0.960 113 R CB 0.684 30.978 30.300 -0.009 0.000 1.076 113 R HN 0.184 nan 8.270 nan 0.000 0.475 114 I N 4.320 124.883 120.570 -0.011 0.000 2.533 114 I HA -0.058 4.112 4.170 -0.000 0.000 0.284 114 I C 0.982 177.094 176.117 -0.008 0.000 1.109 114 I CA 0.322 61.615 61.300 -0.010 0.000 1.412 114 I CB 0.445 38.439 38.000 -0.011 0.000 1.396 114 I HN 0.496 nan 8.210 nan 0.000 0.543 115 L N 4.863 126.081 121.223 -0.008 0.000 2.388 115 L HA 0.315 4.655 4.340 -0.000 0.000 0.209 115 L C 0.750 177.617 176.870 -0.006 0.000 1.061 115 L CA 0.508 55.345 54.840 -0.006 0.000 0.834 115 L CB 0.214 42.270 42.059 -0.005 0.000 1.029 115 L HN 0.678 nan 8.230 nan 0.000 0.473 116 E N -0.730 119.466 120.200 -0.006 0.000 2.396 116 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 116 E C -1.915 174.681 176.600 -0.007 0.000 1.065 116 E CA -0.469 55.927 56.400 -0.006 0.000 0.831 116 E CB 2.485 32.182 29.700 -0.005 0.000 1.272 116 E HN -0.249 nan 8.360 nan 0.000 0.443 117 V N 2.785 122.695 119.914 -0.006 0.000 2.577 117 V HA 0.575 4.694 4.120 -0.000 0.000 0.303 117 V C -0.472 175.619 176.094 -0.005 0.000 1.042 117 V CA -0.727 61.569 62.300 -0.007 0.000 0.872 117 V CB 1.680 33.498 31.823 -0.007 0.000 0.998 117 V HN 0.585 nan 8.190 nan 0.000 0.423 118 R N 3.097 123.594 120.500 -0.006 0.000 2.664 118 R HA 0.763 5.103 4.340 -0.000 0.000 0.286 118 R C -1.013 175.284 176.300 -0.005 0.000 0.967 118 R CA -0.943 55.154 56.100 -0.005 0.000 0.933 118 R CB 2.479 32.776 30.300 -0.005 0.000 1.146 118 R HN 0.577 nan 8.270 nan 0.000 0.468 119 K N 0.935 121.333 120.400 -0.004 0.000 2.471 119 K HA 0.560 4.880 4.320 -0.000 0.000 0.252 119 K C -0.521 176.076 176.600 -0.005 0.000 0.938 119 K CA -0.479 55.806 56.287 -0.003 0.000 0.796 119 K CB 2.346 34.847 32.500 0.001 0.000 1.161 119 K HN 0.850 nan 8.250 nan 0.000 0.425 120 G N 0.000 108.795 108.800 -0.008 0.000 5.446 120 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 120 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 120 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925