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 2eeo_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 -0.103 0.000 1.182 26 V CA 0.000 62.213 62.300 -0.144 0.000 1.235 26 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 27 T N 6.568 121.078 114.554 -0.074 0.000 2.761 27 T HA 0.576 4.926 4.350 -0.000 0.000 0.296 27 T C -0.247 174.424 174.700 -0.050 0.000 0.934 27 T CA -0.061 62.008 62.100 -0.052 0.000 1.091 27 T CB 1.102 69.949 68.868 -0.036 0.000 0.896 27 T HN 0.636 nan 8.240 nan 0.000 0.515 28 V N 3.954 123.837 119.914 -0.051 0.000 2.487 28 V HA 0.233 4.353 4.120 -0.000 0.000 0.298 28 V C 0.253 176.320 176.094 -0.045 0.000 1.028 28 V CA -1.219 61.052 62.300 -0.048 0.000 0.860 28 V CB 1.860 33.652 31.823 -0.052 0.000 0.991 28 V HN 0.838 nan 8.190 nan 0.000 0.427 29 D N 3.451 123.829 120.400 -0.037 0.000 2.662 29 D HA -0.129 4.511 4.640 -0.000 0.000 0.237 29 D C 1.120 177.397 176.300 -0.037 0.000 1.154 29 D CA 0.759 54.740 54.000 -0.033 0.000 0.861 29 D CB 0.947 41.731 40.800 -0.027 0.000 1.146 29 D HN 0.746 nan 8.370 nan 0.000 0.518 30 Q N 2.731 122.507 119.800 -0.040 0.000 2.297 30 Q HA -0.185 4.154 4.340 -0.000 0.000 0.208 30 Q C 0.822 176.800 176.000 -0.037 0.000 0.981 30 Q CA 1.258 57.034 55.803 -0.046 0.000 0.876 30 Q CB 0.264 28.973 28.738 -0.049 0.000 0.921 30 Q HN 0.504 nan 8.270 nan 0.000 0.446 31 D N 0.080 120.463 120.400 -0.029 0.000 2.144 31 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 31 D C 1.719 178.004 176.300 -0.025 0.000 0.984 31 D CA 0.930 54.915 54.000 -0.024 0.000 0.834 31 D CB -0.022 40.767 40.800 -0.020 0.000 0.955 31 D HN 0.349 nan 8.370 nan 0.000 0.465 32 L N 0.058 121.264 121.223 -0.028 0.000 2.109 32 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 32 L C 2.515 179.366 176.870 -0.032 0.000 1.086 32 L CA 0.465 55.288 54.840 -0.028 0.000 0.760 32 L CB -0.291 41.750 42.059 -0.030 0.000 0.910 32 L HN 0.027 nan 8.230 nan 0.000 0.437 33 L N -0.435 120.765 121.223 -0.038 0.000 2.056 33 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 33 L C 2.221 179.070 176.870 -0.035 0.000 1.078 33 L CA 1.025 55.840 54.840 -0.042 0.000 0.749 33 L CB -0.596 41.429 42.059 -0.057 0.000 0.901 33 L HN 0.260 nan 8.230 nan 0.000 0.433 34 D N 0.356 120.737 120.400 -0.032 0.000 2.097 34 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 34 D C 2.228 178.517 176.300 -0.019 0.000 0.989 34 D CA 1.598 55.584 54.000 -0.025 0.000 0.827 34 D CB -0.049 40.738 40.800 -0.022 0.000 0.966 34 D HN 0.289 nan 8.370 nan 0.000 0.456 35 A N 0.547 123.356 122.820 -0.019 0.000 1.969 35 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 35 A C 2.196 179.771 177.584 -0.015 0.000 1.169 35 A CA 1.965 53.993 52.037 -0.015 0.000 0.635 35 A CB -0.430 18.561 19.000 -0.015 0.000 0.810 35 A HN 0.236 nan 8.150 nan 0.000 0.445 36 A N -1.925 120.883 122.820 -0.019 0.000 2.021 36 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 36 A C 1.860 179.436 177.584 -0.013 0.000 1.163 36 A CA 1.305 53.331 52.037 -0.020 0.000 0.676 36 A CB -0.750 18.233 19.000 -0.029 0.000 0.818 36 A HN 1.890 nan 8.150 nan 0.000 0.453 37 G N -0.894 107.898 108.800 -0.013 0.000 2.149 37 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.235 37 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.235 37 G C -0.040 174.855 174.900 -0.008 0.000 1.018 37 G CA 0.272 45.368 45.100 -0.007 0.000 0.728 37 G HN 0.454 nan 8.290 nan 0.000 0.508 38 I N 0.898 121.457 120.570 -0.018 0.000 2.336 38 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 38 I C 0.977 177.076 176.117 -0.029 0.000 0.991 38 I CA -0.907 60.381 61.300 -0.019 0.000 1.227 38 I CB 1.176 39.160 38.000 -0.027 0.000 1.366 38 I HN -0.025 nan 8.210 nan 0.000 0.466 39 L N 7.713 128.923 121.223 -0.021 0.000 2.418 39 L HA 0.376 4.716 4.340 -0.000 0.000 0.265 39 L C -2.213 174.607 176.870 -0.084 0.000 1.143 39 L CA -1.790 53.026 54.840 -0.040 0.000 0.809 39 L CB 0.266 42.321 42.059 -0.007 0.000 1.124 39 L HN 0.245 nan 8.230 nan 0.000 0.456 40 P HA 0.108 nan 4.420 nan 0.000 0.268 40 P C -0.325 176.725 177.300 -0.417 0.000 1.205 40 P CA 0.231 63.051 63.100 -0.466 0.000 0.771 40 P CB 0.190 31.444 31.700 -0.744 0.000 0.858 41 F N -1.903 118.101 119.950 0.090 0.000 2.544 41 F HA -0.224 4.303 4.527 -0.000 0.000 0.389 41 F C 0.833 176.658 175.800 0.041 0.000 0.588 41 F CA 0.166 58.194 58.000 0.047 0.000 1.461 41 F CB -1.288 37.680 39.000 -0.054 0.000 1.995 41 F HN 0.308 nan 8.300 nan 0.000 0.282 42 E N 2.633 122.938 120.200 0.175 0.000 2.373 42 E HA 0.121 4.471 4.350 -0.000 0.000 0.267 42 E C 0.310 177.007 176.600 0.162 0.000 1.032 42 E CA -0.322 56.154 56.400 0.128 0.000 0.889 42 E CB 0.804 30.545 29.700 0.069 0.000 0.984 42 E HN 0.309 nan 8.360 nan 0.000 0.425 43 Q N 2.833 122.720 119.800 0.145 0.000 2.337 43 Q HA 0.266 4.605 4.340 -0.000 0.000 0.270 43 Q C -0.933 175.140 176.000 0.122 0.000 1.002 43 Q CA -0.439 55.461 55.803 0.161 0.000 0.888 43 Q CB 0.868 29.688 28.738 0.137 0.000 1.222 43 Q HN 0.399 nan 8.270 nan 0.000 0.400 44 V N 0.150 120.122 119.914 0.097 0.000 3.049 44 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 44 V C -1.285 174.805 176.094 -0.006 0.000 1.148 44 V CA -1.163 61.155 62.300 0.030 0.000 0.990 44 V CB 2.242 34.051 31.823 -0.024 0.000 1.039 44 V HN 0.724 nan 8.190 nan 0.000 0.430 45 D N 2.116 122.470 120.400 -0.078 0.000 2.181 45 D HA 0.700 5.339 4.640 -0.000 0.000 0.248 45 D C -0.561 175.470 176.300 -0.449 0.000 1.020 45 D CA -0.051 53.824 54.000 -0.210 0.000 0.891 45 D CB 1.985 42.660 40.800 -0.208 0.000 1.187 45 D HN 0.691 nan 8.370 nan 0.000 0.443 46 I N 2.444 122.792 120.570 -0.369 0.000 2.418 46 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 46 I C -0.862 175.145 176.117 -0.182 0.000 1.008 46 I CA -0.788 60.341 61.300 -0.284 0.000 1.104 46 I CB 1.053 38.989 38.000 -0.107 0.000 1.264 46 I HN 0.208 nan 8.210 nan 0.000 0.438 47 Y N 4.003 124.321 120.300 0.030 0.000 2.334 47 Y HA 0.246 4.796 4.550 -0.000 0.000 0.336 47 Y C 0.169 176.080 175.900 0.018 0.000 0.960 47 Y CA -1.081 57.037 58.100 0.030 0.000 1.164 47 Y CB 1.484 39.966 38.460 0.036 0.000 1.155 47 Y HN 0.464 nan 8.280 nan 0.000 0.478 48 D N 4.446 124.943 120.400 0.162 0.000 2.336 48 D HA 0.150 4.789 4.640 -0.000 0.000 0.249 48 D C 0.839 177.184 176.300 0.076 0.000 1.213 48 D CA 0.317 54.370 54.000 0.089 0.000 0.870 48 D CB 0.973 41.812 40.800 0.066 0.000 1.076 48 D HN 0.664 nan 8.370 nan 0.000 0.483 49 I N 2.196 122.803 120.570 0.061 0.000 2.394 49 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 49 I C 2.198 178.334 176.117 0.032 0.000 1.136 49 I CA 0.771 62.099 61.300 0.046 0.000 1.425 49 I CB 0.080 38.102 38.000 0.038 0.000 1.079 49 I HN 0.361 nan 8.210 nan 0.000 0.425 50 T N 1.202 115.773 114.554 0.028 0.000 2.770 50 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 50 T C 1.345 176.058 174.700 0.022 0.000 1.039 50 T CA 1.844 63.956 62.100 0.021 0.000 1.142 50 T CB -0.243 68.635 68.868 0.017 0.000 0.868 50 T HN 0.478 nan 8.240 nan 0.000 0.435 51 N N -0.501 118.215 118.700 0.027 0.000 2.159 51 N HA 0.303 5.043 4.740 -0.000 0.000 0.217 51 N C 1.153 176.681 175.510 0.030 0.000 1.223 51 N CA 0.616 53.682 53.050 0.026 0.000 0.896 51 N CB 0.229 38.732 38.487 0.026 0.000 1.064 51 N HN 0.362 nan 8.380 nan 0.000 0.518 52 G N -0.691 108.131 108.800 0.037 0.000 2.179 52 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 52 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 52 G C 0.376 175.308 174.900 0.053 0.000 0.977 52 G CA 0.128 45.251 45.100 0.038 0.000 0.641 52 G HN 0.827 nan 8.290 nan 0.000 0.533 53 A N 0.008 122.864 122.820 0.061 0.000 2.483 53 A HA 0.675 4.995 4.320 -0.000 0.000 0.238 53 A C 0.736 178.392 177.584 0.121 0.000 1.070 53 A CA 0.634 52.715 52.037 0.073 0.000 0.770 53 A CB 0.246 19.284 19.000 0.063 0.000 1.008 53 A HN 0.640 nan 8.150 nan 0.000 0.497 54 R N 0.619 121.199 120.500 0.134 0.000 2.538 54 R HA 0.568 4.908 4.340 -0.000 0.000 0.292 54 R C -1.445 174.958 176.300 0.170 0.000 1.008 54 R CA -0.566 55.677 56.100 0.238 0.000 0.896 54 R CB 1.577 32.013 30.300 0.226 0.000 1.187 54 R HN 0.744 nan 8.270 nan 0.000 0.440 55 L N -1.864 119.449 121.223 0.150 0.000 2.491 55 L HA 0.730 5.070 4.340 -0.000 0.000 0.254 55 L C -0.766 176.142 176.870 0.064 0.000 1.048 55 L CA -0.647 54.247 54.840 0.090 0.000 0.855 55 L CB 2.134 44.226 42.059 0.055 0.000 1.466 55 L HN 0.300 nan 8.230 nan 0.000 0.409 56 T N 0.181 114.772 114.554 0.062 0.000 2.807 56 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 56 T C -0.424 174.308 174.700 0.054 0.000 0.993 56 T CA -0.083 62.054 62.100 0.061 0.000 0.970 56 T CB 1.669 70.587 68.868 0.083 0.000 0.950 56 T HN 1.017 nan 8.240 nan 0.000 0.441 57 T N 1.384 115.968 114.554 0.050 0.000 2.626 57 T HA 0.665 5.015 4.350 -0.000 0.000 0.285 57 T C -2.029 172.747 174.700 0.126 0.000 1.194 57 T CA -0.591 61.534 62.100 0.042 0.000 1.112 57 T CB 0.420 69.232 68.868 -0.094 0.000 1.714 57 T HN 0.615 nan 8.240 nan 0.000 0.457 58 Y N -0.391 119.933 120.300 0.040 0.000 2.609 58 Y HA 0.898 5.448 4.550 -0.000 0.000 0.342 58 Y C -0.539 175.384 175.900 0.038 0.000 1.058 58 Y CA -1.448 56.683 58.100 0.052 0.000 1.055 58 Y CB 0.982 39.499 38.460 0.095 0.000 1.292 58 Y HN 0.721 nan 8.280 nan 0.000 0.476 59 A N 2.773 125.708 122.820 0.191 0.000 2.310 59 A HA 0.767 5.087 4.320 -0.000 0.000 0.299 59 A C -1.152 176.483 177.584 0.085 0.000 1.147 59 A CA -0.718 51.352 52.037 0.055 0.000 0.818 59 A CB 0.405 19.407 19.000 0.004 0.000 1.096 59 A HN 0.778 nan 8.150 nan 0.000 0.495 60 L N 3.113 124.330 121.223 -0.010 0.000 2.381 60 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 60 L C -2.298 174.514 176.870 -0.096 0.000 0.997 60 L CA -2.198 52.617 54.840 -0.041 0.000 0.818 60 L CB 2.871 44.962 42.059 0.053 0.000 1.310 60 L HN 0.524 nan 8.230 nan 0.000 0.416 61 P HA 0.116 nan 4.420 nan 0.000 0.276 61 P C -0.393 176.870 177.300 -0.062 0.000 1.253 61 P CA 0.037 63.069 63.100 -0.113 0.000 0.766 61 P CB 1.229 32.842 31.700 -0.144 0.000 0.845 62 G N 2.461 111.232 108.800 -0.050 0.000 2.491 62 G HA2 0.255 4.215 3.960 -0.000 0.000 0.327 62 G HA3 0.255 4.215 3.960 -0.000 0.000 0.327 62 G C -0.658 174.225 174.900 -0.028 0.000 1.189 62 G CA -0.684 44.396 45.100 -0.033 0.000 0.956 62 G HN 0.567 nan 8.290 nan 0.000 0.491 63 E N 0.299 120.487 120.200 -0.020 0.000 2.558 63 E HA -0.023 4.327 4.350 -0.000 0.000 0.255 63 E C 0.245 176.833 176.600 -0.019 0.000 0.968 63 E CA 0.077 56.467 56.400 -0.017 0.000 0.939 63 E CB 0.361 30.053 29.700 -0.012 0.000 0.921 63 E HN 0.274 nan 8.360 nan 0.000 0.477 64 R N 2.814 123.303 120.500 -0.018 0.000 2.522 64 R HA 0.094 4.434 4.340 -0.000 0.000 0.284 64 R C 1.128 177.420 176.300 -0.015 0.000 1.032 64 R CA 0.924 57.014 56.100 -0.018 0.000 1.049 64 R CB 0.371 30.661 30.300 -0.017 0.000 0.956 64 R HN 0.936 nan 8.270 nan 0.000 0.422 65 G N 1.179 109.969 108.800 -0.015 0.000 2.184 65 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 65 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 65 G C 0.921 175.814 174.900 -0.013 0.000 0.975 65 G CA 0.751 45.843 45.100 -0.013 0.000 0.642 65 G HN 0.688 nan 8.290 nan 0.000 0.536 66 S N -0.253 115.439 115.700 -0.014 0.000 2.461 66 S HA 0.358 4.828 4.470 -0.000 0.000 0.228 66 S C 2.374 176.965 174.600 -0.014 0.000 1.005 66 S CA 1.485 59.678 58.200 -0.013 0.000 0.942 66 S CB -0.137 63.055 63.200 -0.014 0.000 0.776 66 S HN 2.384 nan 8.310 nan 0.000 0.514 67 G N 0.745 109.535 108.800 -0.016 0.000 2.160 67 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 67 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 67 G C 0.117 175.006 174.900 -0.019 0.000 1.008 67 G CA 0.237 45.327 45.100 -0.017 0.000 0.724 67 G HN 1.070 nan 8.290 nan 0.000 0.514 68 V N 1.118 121.020 119.914 -0.020 0.000 2.637 68 V HA 0.543 4.663 4.120 -0.000 0.000 0.296 68 V C 0.339 176.417 176.094 -0.027 0.000 1.046 68 V CA -0.190 62.097 62.300 -0.022 0.000 1.066 68 V CB 0.776 32.587 31.823 -0.021 0.000 0.968 68 V HN 0.277 nan 8.190 nan 0.000 0.483 69 I N 7.248 127.802 120.570 -0.027 0.000 2.595 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.276 69 I C 0.399 176.495 176.117 -0.034 0.000 1.109 69 I CA -0.030 61.250 61.300 -0.033 0.000 1.084 69 I CB 0.935 38.917 38.000 -0.030 0.000 1.206 69 I HN 0.721 nan 8.210 nan 0.000 0.486 70 G N 6.585 115.362 108.800 -0.038 0.000 2.372 70 G HA2 0.647 4.607 3.960 -0.000 0.000 0.323 70 G HA3 0.647 4.607 3.960 -0.000 0.000 0.323 70 G C -0.456 174.414 174.900 -0.050 0.000 1.152 70 G CA -0.315 44.762 45.100 -0.038 0.000 0.906 70 G HN 0.273 nan 8.290 nan 0.000 0.460 71 I N 2.880 123.422 120.570 -0.046 0.000 2.306 71 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 71 I C -0.472 175.614 176.117 -0.052 0.000 1.036 71 I CA -0.968 60.300 61.300 -0.054 0.000 1.221 71 I CB 0.630 38.604 38.000 -0.042 0.000 1.385 71 I HN 0.336 nan 8.210 nan 0.000 0.472 72 N N 4.453 123.114 118.700 -0.064 0.000 2.456 72 N HA 0.641 5.381 4.740 -0.000 0.000 0.296 72 N C 0.617 176.101 175.510 -0.043 0.000 1.102 72 N CA 0.133 53.153 53.050 -0.050 0.000 0.924 72 N CB 2.407 40.867 38.487 -0.046 0.000 1.186 72 N HN 0.842 nan 8.380 nan 0.000 0.492 73 G N 0.601 109.389 108.800 -0.021 0.000 2.593 73 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 73 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 73 G C 0.816 175.730 174.900 0.023 0.000 1.312 73 G CA 0.264 45.366 45.100 0.003 0.000 0.896 73 G HN 0.693 nan 8.290 nan 0.000 0.574 74 A N -0.767 122.092 122.820 0.065 0.000 2.032 74 A HA 0.201 4.521 4.320 -0.000 0.000 0.221 74 A C 2.981 180.651 177.584 0.144 0.000 1.165 74 A CA 3.529 55.654 52.037 0.147 0.000 0.645 74 A CB -0.980 18.088 19.000 0.114 0.000 0.807 74 A HN 2.464 nan 8.150 nan 0.000 0.453 75 A N -0.313 122.542 122.820 0.059 0.000 2.076 75 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 75 A C 2.309 179.916 177.584 0.037 0.000 1.160 75 A CA 1.708 53.770 52.037 0.042 0.000 0.653 75 A CB -0.791 18.205 19.000 -0.006 0.000 0.801 75 A HN 1.140 nan 8.150 nan 0.000 0.455 76 A N -1.400 121.422 122.820 0.004 0.000 2.125 76 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 76 A C 1.874 179.420 177.584 -0.063 0.000 1.156 76 A CA 1.310 53.318 52.037 -0.049 0.000 0.671 76 A CB -0.850 18.091 19.000 -0.098 0.000 0.794 76 A HN 0.689 nan 8.150 nan 0.000 0.459 77 H N -0.662 118.407 119.070 -0.002 0.000 2.462 77 H HA 0.062 4.618 4.556 -0.000 0.000 0.292 77 H C 1.652 176.983 175.328 0.005 0.000 1.049 77 H CA 1.620 57.669 56.048 0.002 0.000 1.334 77 H CB 0.165 29.930 29.762 0.004 0.000 1.404 77 H HN 0.486 nan 8.280 nan 0.000 0.544 78 L N -0.250 121.047 121.223 0.123 0.000 2.500 78 L HA 0.131 4.471 4.340 -0.000 0.000 0.219 78 L C 0.346 177.243 176.870 0.045 0.000 1.057 78 L CA 0.189 55.075 54.840 0.076 0.000 0.854 78 L CB 0.787 42.888 42.059 0.070 0.000 1.078 78 L HN -0.150 nan 8.230 nan 0.000 0.480 79 V N 2.001 121.932 119.914 0.029 0.000 2.357 79 V HA 0.344 4.464 4.120 -0.000 0.000 0.284 79 V C -0.295 175.799 176.094 -0.001 0.000 1.018 79 V CA -0.780 61.528 62.300 0.013 0.000 0.841 79 V CB 1.331 33.157 31.823 0.004 0.000 0.991 79 V HN 0.074 nan 8.190 nan 0.000 0.437 80 K N 4.668 125.068 120.400 -0.000 0.000 2.166 80 K HA 0.594 4.914 4.320 -0.000 0.000 0.245 80 K C -2.792 173.802 176.600 -0.010 0.000 0.967 80 K CA -2.491 53.791 56.287 -0.009 0.000 0.863 80 K CB 1.322 33.819 32.500 -0.005 0.000 1.107 80 K HN 0.239 nan 8.250 nan 0.000 0.436 81 P HA 0.036 nan 4.420 nan 0.000 0.265 81 P C 0.667 177.961 177.300 -0.009 0.000 1.193 81 P CA 0.965 64.056 63.100 -0.013 0.000 0.765 81 P CB 0.364 32.054 31.700 -0.016 0.000 0.823 82 G N 1.855 110.650 108.800 -0.007 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 0.026 174.925 174.900 -0.001 0.000 0.997 82 G CA -0.329 44.768 45.100 -0.004 0.000 0.623 82 G HN 0.503 nan 8.290 nan 0.000 0.514 83 D N 0.601 121.000 120.400 -0.000 0.000 2.399 83 D HA 0.503 5.143 4.640 -0.000 0.000 0.241 83 D C 0.862 177.165 176.300 0.004 0.000 1.133 83 D CA 0.106 54.109 54.000 0.004 0.000 0.890 83 D CB 0.835 41.639 40.800 0.007 0.000 1.201 83 D HN 0.299 nan 8.370 nan 0.000 0.432 84 L N 1.907 123.136 121.223 0.009 0.000 2.289 84 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 84 L C 0.047 176.927 176.870 0.017 0.000 1.049 84 L CA -0.751 54.095 54.840 0.010 0.000 0.804 84 L CB 1.179 43.245 42.059 0.012 0.000 1.195 84 L HN 0.181 nan 8.230 nan 0.000 0.428 85 V N 1.254 121.175 119.914 0.012 0.000 3.160 85 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 85 V C -0.648 175.453 176.094 0.011 0.000 1.181 85 V CA -0.821 61.489 62.300 0.016 0.000 1.047 85 V CB 2.494 34.315 31.823 -0.003 0.000 1.068 85 V HN 0.547 nan 8.190 nan 0.000 0.441 86 I N 2.179 122.759 120.570 0.016 0.000 2.447 86 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 86 I C -0.885 175.173 176.117 -0.098 0.000 1.023 86 I CA -0.473 60.828 61.300 0.002 0.000 1.083 86 I CB 1.878 39.934 38.000 0.092 0.000 1.245 86 I HN 0.437 nan 8.210 nan 0.000 0.434 87 L N 6.948 128.106 121.223 -0.108 0.000 2.287 87 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 87 L C -0.681 176.083 176.870 -0.177 0.000 1.022 87 L CA -0.852 53.891 54.840 -0.161 0.000 0.814 87 L CB 1.621 43.615 42.059 -0.107 0.000 1.217 87 L HN 0.282 nan 8.230 nan 0.000 0.420 88 V N 2.207 121.963 119.914 -0.263 0.000 2.588 88 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 88 V C -0.023 175.889 176.094 -0.302 0.000 1.042 88 V CA -0.572 61.552 62.300 -0.292 0.000 0.877 88 V CB 1.842 33.475 31.823 -0.318 0.000 0.996 88 V HN 0.849 nan 8.190 nan 0.000 0.425 89 A N 4.115 126.754 122.820 -0.303 0.000 2.342 89 A HA 0.896 5.215 4.320 -0.000 0.000 0.323 89 A C -1.516 175.926 177.584 -0.236 0.000 1.125 89 A CA -0.424 51.514 52.037 -0.164 0.000 0.785 89 A CB 0.833 19.800 19.000 -0.055 0.000 1.221 89 A HN 0.730 nan 8.150 nan 0.000 0.463 90 Y N 0.756 121.108 120.300 0.087 0.000 2.429 90 Y HA 0.625 5.175 4.550 -0.000 0.000 0.342 90 Y C 0.913 176.896 175.900 0.138 0.000 1.004 90 Y CA -0.218 57.961 58.100 0.132 0.000 1.075 90 Y CB 2.466 40.997 38.460 0.118 0.000 1.214 90 Y HN 0.861 nan 8.280 nan 0.000 0.455 91 G N 0.634 109.669 108.800 0.392 0.000 2.644 91 G HA2 0.605 4.565 3.960 -0.000 0.000 0.307 91 G HA3 0.605 4.565 3.960 -0.000 0.000 0.307 91 G C -1.727 173.287 174.900 0.190 0.000 1.250 91 G CA -0.923 44.277 45.100 0.166 0.000 0.996 91 G HN 0.408 nan 8.290 nan 0.000 0.489 92 V N 0.722 120.589 119.914 -0.078 0.000 2.347 92 V HA 0.496 4.615 4.120 -0.000 0.000 0.280 92 V C -0.992 175.022 176.094 -0.134 0.000 1.021 92 V CA -0.451 61.864 62.300 0.024 0.000 0.847 92 V CB 0.361 32.184 31.823 -0.001 0.000 0.990 92 V HN 0.456 nan 8.190 nan 0.000 0.444 93 F N 1.703 121.674 119.950 0.036 0.000 2.507 93 F HA 0.522 5.049 4.527 0.000 0.000 0.327 93 F C 0.717 176.531 175.800 0.022 0.000 1.068 93 F CA -0.976 57.042 58.000 0.029 0.000 0.965 93 F CB 1.090 40.109 39.000 0.032 0.000 1.192 93 F HN 0.407 nan 8.300 nan 0.000 0.476 94 D N 0.796 121.318 120.400 0.203 0.000 2.358 94 D HA 0.019 4.659 4.640 -0.000 0.000 0.244 94 D C 1.093 177.472 176.300 0.131 0.000 1.163 94 D CA 0.067 54.140 54.000 0.122 0.000 0.945 94 D CB 1.060 41.908 40.800 0.081 0.000 1.152 94 D HN 0.618 nan 8.370 nan 0.000 0.451 95 E N 1.130 121.379 120.200 0.082 0.000 2.070 95 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 95 E C 1.632 178.266 176.600 0.055 0.000 1.004 95 E CA 1.714 58.151 56.400 0.060 0.000 0.805 95 E CB -0.007 29.717 29.700 0.040 0.000 0.744 95 E HN 0.589 nan 8.360 nan 0.000 0.451 96 E N -0.005 120.229 120.200 0.057 0.000 2.031 96 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 96 E C 2.134 178.772 176.600 0.064 0.000 0.994 96 E CA 1.437 57.867 56.400 0.050 0.000 0.800 96 E CB -0.241 29.486 29.700 0.045 0.000 0.752 96 E HN 0.412 nan 8.360 nan 0.000 0.447 97 E N -0.320 119.947 120.200 0.112 0.000 2.153 97 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 97 E C 1.853 178.525 176.600 0.120 0.000 0.988 97 E CA 0.889 57.391 56.400 0.169 0.000 0.811 97 E CB -0.113 29.759 29.700 0.287 0.000 0.746 97 E HN 0.356 nan 8.360 nan 0.000 0.466 98 A N 1.105 123.971 122.820 0.075 0.000 1.902 98 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 98 A C 2.102 179.607 177.584 -0.132 0.000 1.181 98 A CA 1.317 53.267 52.037 -0.145 0.000 0.623 98 A CB -0.360 18.610 19.000 -0.050 0.000 0.818 98 A HN 0.165 nan 8.150 nan 0.000 0.443 99 R N -0.731 119.741 120.500 -0.046 0.000 2.235 99 R HA -0.019 4.320 4.340 -0.000 0.000 0.213 99 R C 0.675 176.953 176.300 -0.037 0.000 1.059 99 R CA 1.272 57.349 56.100 -0.039 0.000 0.997 99 R CB -0.164 30.128 30.300 -0.013 0.000 0.884 99 R HN 0.517 nan 8.270 nan 0.000 0.462 100 N N -0.087 118.597 118.700 -0.026 0.000 2.236 100 N HA 0.031 4.771 4.740 -0.000 0.000 0.196 100 N C -0.481 175.014 175.510 -0.026 0.000 1.114 100 N CA -0.187 52.855 53.050 -0.014 0.000 0.859 100 N CB 0.392 38.887 38.487 0.013 0.000 0.982 100 N HN -0.012 nan 8.380 nan 0.000 0.493 101 L N 1.372 122.548 121.223 -0.079 0.000 2.499 101 L HA 0.094 4.434 4.340 -0.000 0.000 0.273 101 L C -0.247 176.577 176.870 -0.077 0.000 1.195 101 L CA 0.614 55.387 54.840 -0.110 0.000 0.882 101 L CB 0.283 42.136 42.059 -0.343 0.000 1.133 101 L HN -0.023 nan 8.230 nan 0.000 0.483 102 K N 6.533 126.912 120.400 -0.035 0.000 2.527 102 K HA 0.414 4.734 4.320 -0.000 0.000 0.240 102 K C -2.362 174.230 176.600 -0.014 0.000 0.989 102 K CA -1.602 54.671 56.287 -0.024 0.000 0.985 102 K CB 0.989 33.485 32.500 -0.007 0.000 1.221 102 K HN 0.459 nan 8.250 nan 0.000 0.458 103 P HA -0.019 nan 4.420 nan 0.000 0.267 103 P C -0.666 176.628 177.300 -0.010 0.000 1.200 103 P CA 0.032 63.121 63.100 -0.018 0.000 0.772 103 P CB 0.599 32.278 31.700 -0.034 0.000 0.855 104 T N 2.112 116.662 114.554 -0.006 0.000 2.767 104 T HA 0.374 4.723 4.350 -0.000 0.000 0.288 104 T C -0.268 174.422 174.700 -0.017 0.000 0.963 104 T CA -0.329 61.767 62.100 -0.008 0.000 1.019 104 T CB 0.475 69.341 68.868 -0.002 0.000 0.923 104 T HN 0.006 nan 8.240 nan 0.000 0.468 105 V N 4.529 124.434 119.914 -0.015 0.000 2.407 105 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 105 V C -0.153 175.932 176.094 -0.014 0.000 1.018 105 V CA -0.809 61.481 62.300 -0.017 0.000 0.842 105 V CB 1.744 33.559 31.823 -0.013 0.000 0.996 105 V HN 0.693 nan 8.190 nan 0.000 0.426 106 V N 6.814 126.717 119.914 -0.018 0.000 2.350 106 V HA 0.435 4.555 4.120 -0.000 0.000 0.276 106 V C -0.019 176.067 176.094 -0.014 0.000 1.028 106 V CA -0.387 61.904 62.300 -0.016 0.000 0.860 106 V CB 1.359 33.170 31.823 -0.019 0.000 0.990 106 V HN 0.616 nan 8.190 nan 0.000 0.453 107 L N 6.466 127.683 121.223 -0.010 0.000 2.295 107 L HA 0.769 5.109 4.340 -0.000 0.000 0.285 107 L C -0.114 176.751 176.870 -0.009 0.000 1.035 107 L CA -0.630 54.205 54.840 -0.008 0.000 0.806 107 L CB 1.693 43.749 42.059 -0.006 0.000 1.214 107 L HN 0.603 nan 8.230 nan 0.000 0.426 108 V N -1.209 118.700 119.914 -0.008 0.000 3.074 108 V HA 0.668 4.788 4.120 -0.000 0.000 0.314 108 V C -0.800 175.290 176.094 -0.007 0.000 1.117 108 V CA -0.891 61.404 62.300 -0.009 0.000 1.014 108 V CB 2.086 33.902 31.823 -0.012 0.000 1.057 108 V HN 0.775 nan 8.190 nan 0.000 0.438 109 D N 0.775 121.170 120.400 -0.007 0.000 2.511 109 D HA 0.227 4.867 4.640 -0.000 0.000 0.276 109 D C 1.040 177.337 176.300 -0.006 0.000 1.220 109 D CA 0.177 54.174 54.000 -0.006 0.000 1.077 109 D CB 0.223 41.020 40.800 -0.005 0.000 1.126 109 D HN 0.712 nan 8.370 nan 0.000 0.583 110 E N -0.534 119.663 120.200 -0.005 0.000 2.472 110 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 110 E C 0.719 177.315 176.600 -0.007 0.000 1.046 110 E CA 0.685 57.082 56.400 -0.005 0.000 0.871 110 E CB -0.182 29.516 29.700 -0.004 0.000 0.806 110 E HN 0.288 nan 8.360 nan 0.000 0.533 111 R N 0.566 121.061 120.500 -0.007 0.000 2.509 111 R HA 0.211 4.551 4.340 -0.000 0.000 0.300 111 R C -0.231 176.063 176.300 -0.010 0.000 0.985 111 R CA 0.218 56.313 56.100 -0.009 0.000 1.092 111 R CB -0.666 29.629 30.300 -0.008 0.000 1.237 111 R HN 0.276 nan 8.270 nan 0.000 0.546 112 N N 0.649 119.342 118.700 -0.011 0.000 2.776 112 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 112 N C -0.647 174.855 175.510 -0.013 0.000 1.111 112 N CA 0.463 53.505 53.050 -0.013 0.000 0.711 112 N CB -0.607 37.871 38.487 -0.016 0.000 1.065 112 N HN -0.059 nan 8.380 nan 0.000 0.556 113 R N 0.692 121.186 120.500 -0.011 0.000 2.404 113 R HA 0.485 4.825 4.340 -0.000 0.000 0.291 113 R C 0.198 176.492 176.300 -0.010 0.000 1.025 113 R CA -0.596 55.497 56.100 -0.011 0.000 0.991 113 R CB 0.675 30.969 30.300 -0.009 0.000 1.053 113 R HN 0.181 nan 8.270 nan 0.000 0.479 114 I N 4.564 125.128 120.570 -0.011 0.000 2.598 114 I HA -0.084 4.086 4.170 -0.000 0.000 0.284 114 I C 0.982 177.094 176.117 -0.008 0.000 1.140 114 I CA 0.380 61.674 61.300 -0.010 0.000 1.420 114 I CB 0.416 38.410 38.000 -0.011 0.000 1.387 114 I HN 0.514 nan 8.210 nan 0.000 0.553 115 L N 5.001 126.219 121.223 -0.008 0.000 2.388 115 L HA 0.300 4.640 4.340 -0.000 0.000 0.209 115 L C 0.754 177.621 176.870 -0.006 0.000 1.061 115 L CA 0.506 55.342 54.840 -0.006 0.000 0.834 115 L CB 0.171 42.227 42.059 -0.005 0.000 1.029 115 L HN 0.675 nan 8.230 nan 0.000 0.473 116 E N -0.627 119.569 120.200 -0.006 0.000 2.388 116 E HA 0.354 4.704 4.350 -0.000 0.000 0.281 116 E C -1.896 174.700 176.600 -0.007 0.000 1.046 116 E CA -0.464 55.932 56.400 -0.006 0.000 0.825 116 E CB 2.472 32.169 29.700 -0.005 0.000 1.243 116 E HN -0.249 nan 8.360 nan 0.000 0.438 117 V N 3.260 123.170 119.914 -0.006 0.000 2.483 117 V HA 0.538 4.657 4.120 -0.000 0.000 0.297 117 V C -0.321 175.770 176.094 -0.006 0.000 1.027 117 V CA -0.705 61.591 62.300 -0.007 0.000 0.855 117 V CB 1.537 33.355 31.823 -0.007 0.000 0.995 117 V HN 0.578 nan 8.190 nan 0.000 0.424 118 R N 3.443 123.939 120.500 -0.006 0.000 2.540 118 R HA 0.639 4.979 4.340 -0.000 0.000 0.287 118 R C -0.814 175.482 176.300 -0.006 0.000 0.980 118 R CA -0.966 55.130 56.100 -0.006 0.000 0.966 118 R CB 1.649 31.945 30.300 -0.006 0.000 1.106 118 R HN 0.412 nan 8.270 nan 0.000 0.480 119 K N 1.780 122.178 120.400 -0.005 0.000 2.425 119 K HA 0.315 4.635 4.320 -0.000 0.000 0.259 119 K C 0.178 176.774 176.600 -0.006 0.000 0.978 119 K CA -0.203 56.082 56.287 -0.004 0.000 0.883 119 K CB 1.655 34.154 32.500 -0.001 0.000 1.110 119 K HN 0.895 nan 8.250 nan 0.000 0.436 120 G N 0.000 108.794 108.800 -0.010 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 45.091 45.100 -0.015 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925