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 2ge8_1_B DATA FIRST_RESID 7 DATA SEQUENCE RRYCKRTIPP GYKVDQVFGP RTKGKEGNFG DDKMNEEGIK DGRVTAMLNL DATA SEQUENCE VPSSHACLFG SRVTPKLQPD GLHLKFEFTT VVPRDDPQFD NYVKICDQCV DATA SEQUENCE DGVGTRPKD 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.332 176.300 0.053 0.000 0.893 7 R CA 0.000 56.127 56.100 0.045 0.000 0.921 7 R CB 0.000 30.319 30.300 0.032 0.000 0.687 8 R N 0.014 120.554 120.500 0.066 0.000 2.342 8 R HA 0.133 4.473 4.340 -0.000 0.000 0.204 8 R C 1.260 177.610 176.300 0.084 0.000 0.882 8 R CA 0.116 56.250 56.100 0.057 0.000 1.041 8 R CB 0.069 30.389 30.300 0.033 0.000 1.188 8 R HN 0.131 nan 8.270 nan 0.000 0.598 9 Y N 1.645 121.954 120.300 0.015 0.000 2.172 9 Y HA -0.427 4.123 4.550 0.000 0.000 0.280 9 Y C 2.368 178.328 175.900 0.100 0.000 1.209 9 Y CA 2.193 60.318 58.100 0.042 0.000 1.171 9 Y CB -0.564 37.925 38.460 0.048 0.000 0.965 9 Y HN 0.363 nan 8.280 nan 0.000 0.520 10 C N -0.231 119.110 119.300 0.067 0.000 2.456 10 C HA 0.073 4.533 4.460 -0.000 0.000 0.279 10 C C 1.951 176.896 174.990 -0.074 0.000 1.427 10 C CA 0.431 59.436 59.018 -0.023 0.000 1.778 10 C CB -0.758 27.020 27.740 0.062 0.000 1.842 10 C HN 0.346 nan 8.230 nan 0.000 0.531 11 K N 0.979 121.347 120.400 -0.052 0.000 2.404 11 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 11 K C 0.633 177.197 176.600 -0.060 0.000 1.023 11 K CA 0.035 56.288 56.287 -0.057 0.000 1.094 11 K CB -0.253 32.222 32.500 -0.042 0.000 0.841 11 K HN 0.649 nan 8.250 nan 0.000 0.523 12 R N 1.505 121.958 120.500 -0.078 0.000 2.623 12 R HA 0.033 4.372 4.340 -0.000 0.000 0.271 12 R C 0.570 176.886 176.300 0.026 0.000 1.043 12 R CA 0.629 56.662 56.100 -0.111 0.000 1.083 12 R CB 0.276 30.376 30.300 -0.334 0.000 0.974 12 R HN 0.109 nan 8.270 nan 0.000 0.436 13 T N -0.948 113.564 114.554 -0.069 0.000 2.916 13 T HA 0.540 4.889 4.350 -0.000 0.000 0.292 13 T C 0.076 174.695 174.700 -0.137 0.000 1.064 13 T CA -0.921 61.166 62.100 -0.022 0.000 1.011 13 T CB 1.206 70.043 68.868 -0.052 0.000 1.152 13 T HN 0.358 nan 8.240 nan 0.000 0.510 14 I N 2.898 123.434 120.570 -0.058 0.000 2.291 14 I HA 0.344 4.513 4.170 -0.000 0.000 0.290 14 I C -2.177 173.875 176.117 -0.110 0.000 1.050 14 I CA -2.178 59.056 61.300 -0.110 0.000 1.245 14 I CB 1.073 39.109 38.000 0.060 0.000 1.405 14 I HN 0.489 nan 8.210 nan 0.000 0.478 15 P HA 0.301 nan 4.420 nan 0.000 0.277 15 P C -2.578 174.792 177.300 0.117 0.000 1.271 15 P CA -1.607 61.438 63.100 -0.092 0.000 0.795 15 P CB -0.314 31.270 31.700 -0.194 0.000 1.101 16 P HA 0.111 nan 4.420 nan 0.000 0.264 16 P C 0.881 178.300 177.300 0.198 0.000 1.193 16 P CA 1.194 64.373 63.100 0.133 0.000 0.763 16 P CB -0.104 31.644 31.700 0.080 0.000 0.810 17 G N 1.297 110.173 108.800 0.128 0.000 2.199 17 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.254 17 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.254 17 G C -0.263 174.609 174.900 -0.047 0.000 0.982 17 G CA -0.402 44.715 45.100 0.027 0.000 0.632 17 G HN 0.430 nan 8.290 nan 0.000 0.529 18 Y N 1.992 122.290 120.300 -0.003 0.000 2.304 18 Y HA 0.515 5.064 4.550 -0.000 0.000 0.328 18 Y C 1.277 177.182 175.900 0.008 0.000 1.123 18 Y CA -0.261 57.835 58.100 -0.007 0.000 1.218 18 Y CB 0.802 39.248 38.460 -0.023 0.000 1.207 18 Y HN 0.089 nan 8.280 nan 0.000 0.495 19 K N 1.720 122.194 120.400 0.123 0.000 2.202 19 K HA 0.172 4.492 4.320 -0.000 0.000 0.264 19 K C 0.833 177.520 176.600 0.146 0.000 1.010 19 K CA -0.455 55.897 56.287 0.108 0.000 0.940 19 K CB 1.060 33.596 32.500 0.061 0.000 0.983 19 K HN 0.456 nan 8.250 nan 0.000 0.475 20 V N 1.779 121.782 119.914 0.148 0.000 2.324 20 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 20 V C 1.823 178.024 176.094 0.178 0.000 1.060 20 V CA 2.425 64.844 62.300 0.198 0.000 1.042 20 V CB -0.762 31.185 31.823 0.206 0.000 0.650 20 V HN 0.940 nan 8.190 nan 0.000 0.450 21 D N -0.546 119.935 120.400 0.135 0.000 2.363 21 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 21 D C 1.728 178.081 176.300 0.088 0.000 0.994 21 D CA 0.648 54.718 54.000 0.117 0.000 0.890 21 D CB -0.358 40.497 40.800 0.092 0.000 0.906 21 D HN 0.515 nan 8.370 nan 0.000 0.530 22 Q N -0.358 119.497 119.800 0.092 0.000 2.320 22 Q HA 0.207 4.547 4.340 -0.000 0.000 0.201 22 Q C 0.828 176.862 176.000 0.057 0.000 0.910 22 Q CA -0.047 55.817 55.803 0.101 0.000 0.946 22 Q CB 0.961 29.788 28.738 0.148 0.000 1.062 22 Q HN 0.211 nan 8.270 nan 0.000 0.503 23 V N -2.218 117.647 119.914 -0.081 0.000 3.177 23 V HA 0.095 4.215 4.120 -0.000 0.000 0.220 23 V C 0.416 176.173 176.094 -0.561 0.000 1.395 23 V CA 0.364 62.406 62.300 -0.431 0.000 1.317 23 V CB 0.349 31.735 31.823 -0.728 0.000 1.148 23 V HN 0.199 nan 8.190 nan 0.000 0.499 24 F N 1.096 121.110 119.950 0.107 0.000 2.683 24 F HA 0.654 5.181 4.527 -0.001 0.000 0.306 24 F C 1.203 177.113 175.800 0.184 0.000 1.102 24 F CA 0.343 58.440 58.000 0.162 0.000 1.244 24 F CB 0.997 40.042 39.000 0.076 0.000 1.029 24 F HN 0.303 nan 8.300 nan 0.000 0.545 25 G N 1.814 110.754 108.800 0.232 0.000 2.814 25 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.677 25 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.677 25 G C -2.905 172.086 174.900 0.151 0.000 1.429 25 G CA -1.401 43.801 45.100 0.170 0.000 0.868 25 G HN -0.022 nan 8.290 nan 0.000 0.553 26 P HA 0.255 nan 4.420 nan 0.000 0.272 26 P C -0.069 177.286 177.300 0.091 0.000 1.223 26 P CA -0.199 62.952 63.100 0.085 0.000 0.784 26 P CB 0.535 32.270 31.700 0.059 0.000 0.923 27 R N 1.005 121.551 120.500 0.077 0.000 2.539 27 R HA 0.377 4.717 4.340 -0.000 0.000 0.275 27 R C 0.900 177.231 176.300 0.052 0.000 1.077 27 R CA 0.162 56.305 56.100 0.071 0.000 1.097 27 R CB -0.168 30.162 30.300 0.050 0.000 1.018 27 R HN 0.601 nan 8.270 nan 0.000 0.483 28 T N -1.328 113.257 114.554 0.052 0.000 2.724 28 T HA 0.581 4.931 4.350 -0.000 0.000 0.274 28 T C -0.388 174.330 174.700 0.029 0.000 0.984 28 T CA -0.988 61.137 62.100 0.041 0.000 1.024 28 T CB 2.004 70.902 68.868 0.051 0.000 1.320 28 T HN 0.300 nan 8.240 nan 0.000 0.555 29 K N -0.104 120.311 120.400 0.026 0.000 2.471 29 K HA 0.537 4.857 4.320 -0.000 0.000 0.252 29 K C 0.514 177.129 176.600 0.025 0.000 0.938 29 K CA -0.461 55.837 56.287 0.018 0.000 0.796 29 K CB 1.605 34.111 32.500 0.010 0.000 1.161 29 K HN 1.144 nan 8.250 nan 0.000 0.425 30 G N 2.904 111.721 108.800 0.028 0.000 2.233 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.270 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.270 30 G C -0.287 174.636 174.900 0.038 0.000 1.011 30 G CA 0.969 46.088 45.100 0.032 0.000 0.762 30 G HN 0.535 nan 8.290 nan 0.000 0.511 31 K N -0.819 119.608 120.400 0.046 0.000 2.469 31 K HA 0.431 4.750 4.320 -0.000 0.000 0.268 31 K C -0.111 176.527 176.600 0.064 0.000 1.027 31 K CA -1.151 55.166 56.287 0.050 0.000 0.893 31 K CB 1.544 34.072 32.500 0.046 0.000 1.460 31 K HN 0.180 nan 8.250 nan 0.000 0.449 32 E N 0.329 120.571 120.200 0.069 0.000 2.708 32 E HA -0.053 4.297 4.350 -0.000 0.000 0.260 32 E C 0.563 177.220 176.600 0.096 0.000 0.937 32 E CA 1.477 57.927 56.400 0.084 0.000 0.953 32 E CB -0.011 29.743 29.700 0.090 0.000 0.915 32 E HN 0.817 nan 8.360 nan 0.000 0.487 33 G N 3.269 112.132 108.800 0.104 0.000 2.160 33 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 33 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 33 G C 0.471 175.439 174.900 0.114 0.000 1.022 33 G CA 0.374 45.548 45.100 0.122 0.000 0.741 33 G HN 0.684 nan 8.290 nan 0.000 0.508 34 N N -0.301 118.465 118.700 0.110 0.000 2.398 34 N HA 0.161 4.901 4.740 -0.000 0.000 0.188 34 N C 0.309 175.875 175.510 0.094 0.000 1.122 34 N CA -0.373 52.730 53.050 0.088 0.000 0.866 34 N CB 0.054 38.583 38.487 0.071 0.000 0.970 34 N HN 0.402 nan 8.380 nan 0.000 0.462 35 F N 1.266 121.224 119.950 0.014 0.000 2.385 35 F HA 0.575 5.102 4.527 -0.000 0.000 0.360 35 F C 0.471 176.282 175.800 0.018 0.000 1.122 35 F CA 0.195 58.199 58.000 0.007 0.000 1.090 35 F CB 0.810 39.803 39.000 -0.011 0.000 1.150 35 F HN 0.248 nan 8.300 nan 0.000 0.472 36 G N 4.828 113.427 108.800 -0.336 0.000 2.621 36 G HA2 0.158 4.118 3.960 -0.000 0.000 0.355 36 G HA3 0.158 4.118 3.960 -0.000 0.000 0.355 36 G C -1.677 173.141 174.900 -0.136 0.000 1.509 36 G CA -0.839 44.167 45.100 -0.156 0.000 1.000 36 G HN 0.801 nan 8.290 nan 0.000 0.646 37 D N 1.069 121.386 120.400 -0.138 0.000 2.414 37 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 37 D C 0.845 177.127 176.300 -0.030 0.000 1.252 37 D CA -0.288 53.662 54.000 -0.082 0.000 0.999 37 D CB 0.723 41.473 40.800 -0.083 0.000 1.093 37 D HN 0.141 nan 8.370 nan 0.000 0.515 38 D N -0.952 119.437 120.400 -0.019 0.000 2.144 38 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 38 D C 1.696 177.999 176.300 0.005 0.000 0.984 38 D CA 1.292 55.291 54.000 -0.002 0.000 0.834 38 D CB -0.179 40.619 40.800 -0.003 0.000 0.955 38 D HN 0.562 nan 8.370 nan 0.000 0.465 39 K N 0.222 120.622 120.400 -0.000 0.000 2.009 39 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 39 K C 2.139 178.752 176.600 0.022 0.000 1.049 39 K CA 1.131 57.422 56.287 0.008 0.000 0.929 39 K CB -0.176 32.325 32.500 0.002 0.000 0.714 39 K HN 0.071 nan 8.250 nan 0.000 0.440 40 M N 1.106 120.720 119.600 0.023 0.000 2.117 40 M HA -0.213 4.266 4.480 -0.000 0.000 0.262 40 M C 2.067 178.408 176.300 0.068 0.000 1.065 40 M CA 1.811 57.142 55.300 0.052 0.000 1.114 40 M CB -0.378 32.260 32.600 0.063 0.000 1.361 40 M HN 0.301 nan 8.290 nan 0.000 0.408 41 N N 0.119 118.855 118.700 0.059 0.000 2.069 41 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 41 N C 1.621 177.170 175.510 0.065 0.000 1.031 41 N CA 1.910 55.004 53.050 0.073 0.000 0.852 41 N CB -0.210 38.313 38.487 0.061 0.000 1.018 41 N HN 0.534 nan 8.380 nan 0.000 0.423 42 E N 0.212 120.438 120.200 0.044 0.000 2.058 42 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 42 E C 1.500 178.123 176.600 0.038 0.000 0.997 42 E CA 1.438 57.858 56.400 0.033 0.000 0.801 42 E CB 0.104 29.817 29.700 0.021 0.000 0.746 42 E HN 0.505 nan 8.360 nan 0.000 0.450 43 E N -0.680 119.546 120.200 0.043 0.000 2.385 43 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 43 E C 1.172 177.809 176.600 0.062 0.000 1.013 43 E CA 0.153 56.579 56.400 0.045 0.000 0.866 43 E CB 0.360 30.083 29.700 0.037 0.000 0.832 43 E HN 0.346 nan 8.360 nan 0.000 0.500 44 G N 2.357 111.205 108.800 0.080 0.000 2.611 44 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.301 44 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.301 44 G C 0.945 175.895 174.900 0.084 0.000 1.233 44 G CA 0.644 45.804 45.100 0.100 0.000 0.993 44 G HN 0.326 nan 8.290 nan 0.000 0.553 45 I N -1.040 119.577 120.570 0.078 0.000 3.001 45 I HA 0.198 4.368 4.170 -0.000 0.000 0.268 45 I C 2.193 178.339 176.117 0.048 0.000 1.267 45 I CA 1.997 63.332 61.300 0.059 0.000 1.472 45 I CB -0.273 37.756 38.000 0.048 0.000 1.089 45 I HN 0.238 nan 8.210 nan 0.000 0.468 46 K N 1.065 121.494 120.400 0.048 0.000 2.211 46 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 46 K C 0.480 177.102 176.600 0.036 0.000 1.050 46 K CA 0.571 56.881 56.287 0.037 0.000 0.945 46 K CB -0.571 31.949 32.500 0.034 0.000 0.732 46 K HN 0.470 nan 8.250 nan 0.000 0.451 47 D N 0.479 120.906 120.400 0.045 0.000 2.382 47 D HA -0.006 4.634 4.640 -0.000 0.000 0.259 47 D C 1.095 177.420 176.300 0.043 0.000 1.224 47 D CA 0.173 54.200 54.000 0.044 0.000 0.894 47 D CB 1.147 41.982 40.800 0.057 0.000 1.127 47 D HN 0.184 nan 8.370 nan 0.000 0.487 48 G N 4.433 113.252 108.800 0.031 0.000 2.450 48 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.220 48 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.220 48 G C 1.563 176.483 174.900 0.034 0.000 1.130 48 G CA 0.388 45.502 45.100 0.025 0.000 0.760 48 G HN 0.540 nan 8.290 nan 0.000 0.557 49 R N -0.293 120.235 120.500 0.048 0.000 2.152 49 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 49 R C 2.546 178.912 176.300 0.110 0.000 1.117 49 R CA 0.819 56.964 56.100 0.076 0.000 0.981 49 R CB -0.356 29.997 30.300 0.088 0.000 0.870 49 R HN 0.314 nan 8.270 nan 0.000 0.451 50 V N 0.583 120.555 119.914 0.097 0.000 2.295 50 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 50 V C 2.084 178.209 176.094 0.053 0.000 1.049 50 V CA 2.285 64.637 62.300 0.087 0.000 1.024 50 V CB -0.589 31.280 31.823 0.075 0.000 0.648 50 V HN 0.397 nan 8.190 nan 0.000 0.447 51 T N 0.567 115.149 114.554 0.046 0.000 2.720 51 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 51 T C 2.058 176.789 174.700 0.051 0.000 1.037 51 T CA 1.661 63.780 62.100 0.032 0.000 1.144 51 T CB -0.482 68.400 68.868 0.024 0.000 0.864 51 T HN 0.568 nan 8.240 nan 0.000 0.444 52 A N 1.975 124.841 122.820 0.077 0.000 1.877 52 A HA -0.058 4.261 4.320 -0.000 0.000 0.216 52 A C 2.334 180.080 177.584 0.269 0.000 1.186 52 A CA 1.429 53.552 52.037 0.144 0.000 0.620 52 A CB -0.609 18.429 19.000 0.064 0.000 0.822 52 A HN 0.285 nan 8.150 nan 0.000 0.443 53 M N -0.288 119.428 119.600 0.194 0.000 2.149 53 M HA -0.078 4.402 4.480 -0.000 0.000 0.261 53 M C 2.080 178.342 176.300 -0.063 0.000 1.064 53 M CA 1.209 56.553 55.300 0.073 0.000 1.102 53 M CB -1.426 31.162 32.600 -0.020 0.000 1.369 53 M HN 0.395 nan 8.290 nan 0.000 0.408 54 L N 0.075 121.269 121.223 -0.048 0.000 2.191 54 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 54 L C 1.856 178.683 176.870 -0.071 0.000 1.103 54 L CA 0.609 55.398 54.840 -0.085 0.000 0.769 54 L CB -0.883 41.138 42.059 -0.063 0.000 0.908 54 L HN 0.313 nan 8.230 nan 0.000 0.438 55 N N 0.189 118.882 118.700 -0.012 0.000 2.348 55 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 55 N C 1.599 177.070 175.510 -0.064 0.000 1.019 55 N CA 1.155 54.205 53.050 0.000 0.000 0.880 55 N CB -0.090 38.464 38.487 0.112 0.000 0.965 55 N HN 0.389 nan 8.380 nan 0.000 0.437 56 L N -0.269 120.873 121.223 -0.135 0.000 2.616 56 L HA 0.199 4.539 4.340 -0.000 0.000 0.229 56 L C 0.025 176.792 176.870 -0.170 0.000 1.110 56 L CA -0.064 54.664 54.840 -0.187 0.000 0.884 56 L CB 0.417 42.280 42.059 -0.328 0.000 1.115 56 L HN -0.167 nan 8.230 nan 0.000 0.481 57 V N 2.472 122.267 119.914 -0.199 0.000 2.555 57 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 57 V C -1.651 174.234 176.094 -0.348 0.000 1.044 57 V CA -1.281 60.863 62.300 -0.260 0.000 1.026 57 V CB 0.541 32.218 31.823 -0.243 0.000 0.981 57 V HN 0.094 nan 8.190 nan 0.000 0.480 58 P HA 0.139 nan 4.420 nan 0.000 0.271 58 P C 0.039 177.088 177.300 -0.419 0.000 1.218 58 P CA -0.135 62.523 63.100 -0.738 0.000 0.780 58 P CB 0.624 31.480 31.700 -1.407 0.000 0.901 59 S N 1.350 116.876 115.700 -0.290 0.000 2.592 59 S HA 0.008 4.478 4.470 -0.000 0.000 0.256 59 S C 1.532 176.019 174.600 -0.187 0.000 1.369 59 S CA 0.076 58.156 58.200 -0.201 0.000 0.984 59 S CB -0.372 62.739 63.200 -0.149 0.000 0.919 59 S HN 0.434 nan 8.310 nan 0.000 0.576 60 S N 0.577 116.200 115.700 -0.128 0.000 2.359 60 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 60 S C 1.749 176.369 174.600 0.033 0.000 1.039 60 S CA 1.708 59.865 58.200 -0.071 0.000 1.042 60 S CB -1.005 62.215 63.200 0.034 0.000 0.915 60 S HN 0.796 nan 8.310 nan 0.000 0.439 61 H N 0.382 119.431 119.070 -0.036 0.000 2.353 61 H HA -0.011 4.545 4.556 0.000 0.000 0.300 61 H C 2.457 177.872 175.328 0.146 0.000 1.090 61 H CA 0.932 57.051 56.048 0.119 0.000 1.327 61 H CB -0.124 29.746 29.762 0.181 0.000 1.383 61 H HN 0.455 nan 8.280 nan 0.000 0.508 62 A N 0.268 123.188 122.820 0.168 0.000 1.929 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 62 A C 2.545 180.190 177.584 0.102 0.000 1.176 62 A CA 1.050 53.176 52.037 0.148 0.000 0.628 62 A CB -1.066 17.927 19.000 -0.012 0.000 0.816 62 A HN 0.565 nan 8.150 nan 0.000 0.444 63 C N -0.847 118.369 119.300 -0.140 0.000 2.429 63 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 63 C C 2.479 177.476 174.990 0.011 0.000 1.262 63 C CA 1.146 60.081 59.018 -0.138 0.000 1.733 63 C CB -1.318 26.190 27.740 -0.387 0.000 2.010 63 C HN 0.626 nan 8.230 nan 0.000 0.483 64 L N -0.905 120.242 121.223 -0.128 0.000 2.027 64 L HA -0.033 4.306 4.340 -0.000 0.000 0.206 64 L C 2.007 178.758 176.870 -0.199 0.000 1.074 64 L CA 2.042 56.749 54.840 -0.222 0.000 0.745 64 L CB -0.377 41.225 42.059 -0.761 0.000 0.898 64 L HN 0.371 nan 8.230 nan 0.000 0.433 65 F N -2.183 117.858 119.950 0.152 0.000 2.717 65 F HA 0.190 4.716 4.527 -0.001 0.000 0.297 65 F C 2.098 177.986 175.800 0.147 0.000 1.113 65 F CA 0.348 58.422 58.000 0.123 0.000 1.319 65 F CB 0.149 39.193 39.000 0.074 0.000 1.097 65 F HN 0.005 nan 8.300 nan 0.000 0.595 66 G N -0.785 108.245 108.800 0.385 0.000 2.838 66 G HA2 0.026 3.986 3.960 -0.000 0.000 0.210 66 G HA3 0.026 3.986 3.960 -0.000 0.000 0.210 66 G C 0.669 175.699 174.900 0.218 0.000 1.153 66 G CA 0.056 45.356 45.100 0.334 0.000 0.778 66 G HN 0.092 nan 8.290 nan 0.000 0.539 67 S N -0.299 115.600 115.700 0.333 0.000 2.614 67 S HA 0.338 4.808 4.470 -0.000 0.000 0.265 67 S C 0.442 175.114 174.600 0.121 0.000 1.303 67 S CA -0.592 57.763 58.200 0.259 0.000 1.000 67 S CB 1.102 64.540 63.200 0.396 0.000 0.935 67 S HN 0.371 nan 8.310 nan 0.000 0.551 68 R N 2.066 122.605 120.500 0.066 0.000 2.242 68 R HA 0.306 4.646 4.340 -0.000 0.000 0.334 68 R C -1.301 175.010 176.300 0.017 0.000 1.071 68 R CA -0.210 55.910 56.100 0.033 0.000 0.922 68 R CB -0.061 30.242 30.300 0.006 0.000 1.023 68 R HN 0.360 nan 8.270 nan 0.000 0.458 69 V N 4.429 124.327 119.914 -0.027 0.000 2.439 69 V HA 0.312 4.431 4.120 -0.000 0.000 0.282 69 V C -0.134 175.870 176.094 -0.151 0.000 1.039 69 V CA -0.301 61.902 62.300 -0.162 0.000 0.913 69 V CB 1.813 33.511 31.823 -0.208 0.000 0.983 69 V HN 0.812 nan 8.190 nan 0.000 0.460 70 T N 6.977 121.418 114.554 -0.189 0.000 2.965 70 T HA 0.418 4.768 4.350 -0.000 0.000 0.306 70 T C -2.809 171.814 174.700 -0.129 0.000 0.991 70 T CA -0.999 61.029 62.100 -0.120 0.000 1.001 70 T CB 1.886 70.712 68.868 -0.071 0.000 0.984 70 T HN 0.494 nan 8.240 nan 0.000 0.446 71 P HA 0.478 nan 4.420 nan 0.000 0.288 71 P C -0.914 176.365 177.300 -0.035 0.000 1.267 71 P CA -0.751 62.306 63.100 -0.071 0.000 0.815 71 P CB 1.303 32.964 31.700 -0.065 0.000 0.989 72 K N 3.039 123.435 120.400 -0.006 0.000 2.507 72 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 72 K C -0.957 175.645 176.600 0.004 0.000 0.943 72 K CA -0.727 55.548 56.287 -0.020 0.000 0.794 72 K CB 1.341 33.810 32.500 -0.053 0.000 1.188 72 K HN 0.426 nan 8.250 nan 0.000 0.428 73 L N 4.055 125.273 121.223 -0.008 0.000 2.312 73 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 73 L C 0.127 176.980 176.870 -0.029 0.000 1.070 73 L CA -0.432 54.413 54.840 0.008 0.000 0.805 73 L CB 1.296 43.358 42.059 0.006 0.000 1.174 73 L HN 0.540 nan 8.230 nan 0.000 0.434 74 Q N 2.551 122.343 119.800 -0.014 0.000 2.528 74 Q HA 0.359 4.698 4.340 -0.000 0.000 0.289 74 Q C -2.014 173.989 176.000 0.005 0.000 1.091 74 Q CA -1.779 53.992 55.803 -0.052 0.000 0.797 74 Q CB 1.562 30.203 28.738 -0.161 0.000 1.466 74 Q HN 0.231 nan 8.270 nan 0.000 0.436 75 P HA -0.207 nan 4.420 nan 0.000 0.216 75 P C 0.784 178.104 177.300 0.034 0.000 1.153 75 P CA 1.699 64.806 63.100 0.012 0.000 0.858 75 P CB 0.119 31.822 31.700 0.004 0.000 0.789 76 D N -1.367 119.068 120.400 0.059 0.000 2.264 76 D HA -0.012 4.627 4.640 -0.000 0.000 0.208 76 D C 1.167 177.516 176.300 0.082 0.000 0.966 76 D CA 1.432 55.479 54.000 0.079 0.000 0.864 76 D CB -0.116 40.759 40.800 0.125 0.000 0.933 76 D HN 0.265 nan 8.370 nan 0.000 0.499 77 G N 0.144 109.007 108.800 0.105 0.000 2.291 77 G HA2 0.075 4.034 3.960 -0.000 0.000 0.249 77 G HA3 0.075 4.034 3.960 -0.000 0.000 0.249 77 G C -1.866 173.127 174.900 0.155 0.000 1.340 77 G CA -0.345 44.810 45.100 0.091 0.000 1.017 77 G HN 0.224 nan 8.290 nan 0.000 0.470 78 L N 1.651 122.937 121.223 0.105 0.000 2.275 78 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 78 L C -0.409 176.525 176.870 0.107 0.000 1.046 78 L CA -0.670 54.234 54.840 0.107 0.000 0.805 78 L CB 0.657 42.739 42.059 0.038 0.000 1.193 78 L HN 0.673 nan 8.230 nan 0.000 0.426 79 H N 6.819 125.877 119.070 -0.020 0.000 2.661 79 H HA 0.250 4.806 4.556 -0.000 0.000 0.290 79 H C -0.541 174.756 175.328 -0.051 0.000 1.082 79 H CA -0.610 55.428 56.048 -0.018 0.000 1.234 79 H CB 1.814 31.567 29.762 -0.016 0.000 1.387 79 H HN 0.453 nan 8.280 nan 0.000 0.476 80 L N 4.484 125.702 121.223 -0.008 0.000 2.255 80 L HA 0.232 4.572 4.340 -0.000 0.000 0.289 80 L C 0.026 176.769 176.870 -0.213 0.000 1.046 80 L CA -0.353 54.397 54.840 -0.151 0.000 0.816 80 L CB 0.696 42.645 42.059 -0.183 0.000 1.197 80 L HN 0.401 nan 8.230 nan 0.000 0.427 81 K N 4.720 124.973 120.400 -0.245 0.000 2.183 81 K HA 0.425 4.745 4.320 -0.000 0.000 0.274 81 K C -1.458 174.958 176.600 -0.307 0.000 1.009 81 K CA -0.457 55.747 56.287 -0.138 0.000 0.888 81 K CB 0.939 33.418 32.500 -0.035 0.000 1.078 81 K HN 0.261 nan 8.250 nan 0.000 0.459 82 F N 2.714 122.681 119.950 0.028 0.000 2.426 82 F HA 0.285 4.813 4.527 0.000 0.000 0.348 82 F C -0.062 175.773 175.800 0.058 0.000 1.124 82 F CA -0.687 57.336 58.000 0.038 0.000 1.008 82 F CB 1.727 40.744 39.000 0.029 0.000 1.139 82 F HN 0.430 nan 8.300 nan 0.000 0.452 83 E N 4.015 124.339 120.200 0.206 0.000 2.073 83 E HA 0.295 4.645 4.350 -0.000 0.000 0.269 83 E C -1.453 175.252 176.600 0.175 0.000 0.917 83 E CA -0.497 55.994 56.400 0.151 0.000 0.757 83 E CB 1.546 31.288 29.700 0.069 0.000 1.111 83 E HN 0.481 nan 8.360 nan 0.000 0.410 84 F N 2.122 122.104 119.950 0.053 0.000 2.493 84 F HA 0.334 4.861 4.527 -0.000 0.000 0.329 84 F C -0.590 175.212 175.800 0.002 0.000 1.126 84 F CA -0.445 57.572 58.000 0.028 0.000 0.937 84 F CB 1.585 40.592 39.000 0.011 0.000 1.146 84 F HN 0.130 nan 8.300 nan 0.000 0.442 85 T N 4.084 118.439 114.554 -0.332 0.000 2.770 85 T HA 0.321 4.671 4.350 -0.000 0.000 0.283 85 T C -0.377 174.221 174.700 -0.170 0.000 0.988 85 T CA -0.488 61.526 62.100 -0.143 0.000 0.957 85 T CB 1.191 69.972 68.868 -0.145 0.000 0.930 85 T HN 0.512 nan 8.240 nan 0.000 0.443 86 T N 3.124 117.728 114.554 0.083 0.000 2.799 86 T HA 0.449 4.799 4.350 -0.000 0.000 0.286 86 T C 0.134 174.845 174.700 0.017 0.000 0.973 86 T CA -0.515 61.646 62.100 0.102 0.000 1.035 86 T CB 0.908 69.854 68.868 0.130 0.000 0.932 86 T HN 0.310 nan 8.240 nan 0.000 0.469 87 V N 4.290 124.213 119.914 0.014 0.000 2.370 87 V HA 0.314 4.433 4.120 -0.000 0.000 0.279 87 V C 0.058 176.175 176.094 0.038 0.000 1.029 87 V CA -0.752 61.562 62.300 0.023 0.000 0.870 87 V CB 1.518 33.350 31.823 0.016 0.000 0.984 87 V HN 0.688 nan 8.190 nan 0.000 0.451 88 V N 7.724 127.681 119.914 0.072 0.000 2.348 88 V HA 0.305 4.424 4.120 -0.000 0.000 0.270 88 V C -2.057 174.165 176.094 0.213 0.000 1.037 88 V CA -1.674 60.717 62.300 0.151 0.000 0.872 88 V CB 1.135 33.085 31.823 0.211 0.000 1.002 88 V HN 0.776 nan 8.190 nan 0.000 0.464 89 P HA 0.180 nan 4.420 nan 0.000 0.268 89 P C 0.825 178.047 177.300 -0.129 0.000 1.205 89 P CA -0.251 62.856 63.100 0.012 0.000 0.771 89 P CB 0.694 32.396 31.700 0.003 0.000 0.858 90 R N 2.583 122.846 120.500 -0.396 0.000 2.159 90 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 90 R C 0.860 176.771 176.300 -0.649 0.000 1.131 90 R CA 1.833 57.335 56.100 -0.998 0.000 0.982 90 R CB -0.197 29.709 30.300 -0.656 0.000 0.868 90 R HN 0.550 nan 8.270 nan 0.000 0.453 91 D N -0.782 119.454 120.400 -0.273 0.000 2.342 91 D HA -0.042 4.598 4.640 -0.000 0.000 0.221 91 D C -0.286 176.000 176.300 -0.024 0.000 1.101 91 D CA -0.204 53.721 54.000 -0.124 0.000 0.837 91 D CB -0.286 40.463 40.800 -0.084 0.000 0.938 91 D HN 0.087 nan 8.370 nan 0.000 0.508 92 D N 1.004 121.420 120.400 0.027 0.000 2.382 92 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 92 D C -1.468 174.911 176.300 0.133 0.000 1.120 92 D CA -1.528 52.535 54.000 0.106 0.000 0.890 92 D CB 2.086 42.996 40.800 0.183 0.000 1.201 92 D HN -0.118 nan 8.370 nan 0.000 0.433 93 P HA -0.081 nan 4.420 nan 0.000 0.222 93 P C 0.746 178.095 177.300 0.082 0.000 1.147 93 P CA 0.791 63.938 63.100 0.077 0.000 0.790 93 P CB 0.339 32.068 31.700 0.047 0.000 0.780 94 Q N -2.445 117.417 119.800 0.105 0.000 2.360 94 Q HA 0.102 4.442 4.340 -0.000 0.000 0.202 94 Q C 1.443 177.506 176.000 0.105 0.000 0.915 94 Q CA 0.058 55.866 55.803 0.008 0.000 0.943 94 Q CB -0.786 27.945 28.738 -0.011 0.000 1.064 94 Q HN 0.301 nan 8.270 nan 0.000 0.511 95 F N 2.026 122.031 119.950 0.093 0.000 2.095 95 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 95 F C 1.322 177.179 175.800 0.095 0.000 1.104 95 F CA 1.675 59.758 58.000 0.138 0.000 1.232 95 F CB 0.194 39.248 39.000 0.090 0.000 0.987 95 F HN 0.045 nan 8.300 nan 0.000 0.475 96 D N -0.155 120.282 120.400 0.063 0.000 2.144 96 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 96 D C 2.044 178.260 176.300 -0.141 0.000 0.984 96 D CA 1.247 55.200 54.000 -0.078 0.000 0.834 96 D CB -0.751 40.076 40.800 0.045 0.000 0.955 96 D HN 0.498 nan 8.370 nan 0.000 0.465 97 N N -0.304 118.315 118.700 -0.135 0.000 2.062 97 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 97 N C 1.953 177.367 175.510 -0.159 0.000 1.042 97 N CA 0.732 53.670 53.050 -0.186 0.000 0.845 97 N CB -0.105 38.200 38.487 -0.303 0.000 1.024 97 N HN 0.203 nan 8.380 nan 0.000 0.424 98 Y N 0.928 121.183 120.300 -0.076 0.000 2.151 98 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 98 Y C 2.580 178.408 175.900 -0.119 0.000 1.166 98 Y CA 0.911 58.971 58.100 -0.067 0.000 1.163 98 Y CB -0.235 38.194 38.460 -0.052 0.000 0.974 98 Y HN -0.034 nan 8.280 nan 0.000 0.511 99 V N 0.293 120.139 119.914 -0.114 0.000 2.255 99 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 99 V C 2.267 178.304 176.094 -0.094 0.000 1.051 99 V CA 2.285 64.459 62.300 -0.209 0.000 1.018 99 V CB -0.639 30.874 31.823 -0.518 0.000 0.641 99 V HN 0.330 nan 8.190 nan 0.000 0.445 100 K N -0.026 120.320 120.400 -0.089 0.000 2.063 100 K HA -0.177 4.142 4.320 -0.000 0.000 0.208 100 K C 2.019 178.609 176.600 -0.016 0.000 1.048 100 K CA 1.832 58.089 56.287 -0.050 0.000 0.928 100 K CB -0.274 32.195 32.500 -0.051 0.000 0.713 100 K HN 0.465 nan 8.250 nan 0.000 0.442 101 I N 0.486 121.072 120.570 0.026 0.000 2.202 101 I HA -0.347 3.822 4.170 -0.000 0.000 0.242 101 I C 2.442 178.593 176.117 0.058 0.000 1.091 101 I CA 0.884 62.225 61.300 0.069 0.000 1.368 101 I CB -0.433 37.667 38.000 0.166 0.000 1.058 101 I HN 0.319 nan 8.210 nan 0.000 0.410 102 C N 0.777 120.145 119.300 0.113 0.000 2.401 102 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 102 C C 2.496 177.472 174.990 -0.024 0.000 1.233 102 C CA 0.947 60.022 59.018 0.096 0.000 1.753 102 C CB -1.041 26.772 27.740 0.123 0.000 2.029 102 C HN 0.527 nan 8.230 nan 0.000 0.478 103 D N 0.036 120.420 120.400 -0.027 0.000 2.117 103 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 103 D C 2.328 178.586 176.300 -0.069 0.000 0.987 103 D CA 1.264 55.238 54.000 -0.043 0.000 0.829 103 D CB -0.433 40.345 40.800 -0.036 0.000 0.961 103 D HN 0.639 nan 8.370 nan 0.000 0.460 104 Q N -0.589 119.163 119.800 -0.080 0.000 2.049 104 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 104 Q C 2.368 178.261 176.000 -0.177 0.000 0.971 104 Q CA 1.103 56.847 55.803 -0.099 0.000 0.833 104 Q CB 0.046 28.739 28.738 -0.075 0.000 0.896 104 Q HN 0.296 nan 8.270 nan 0.000 0.434 105 C N -0.194 118.920 119.300 -0.310 0.000 2.504 105 C HA 0.140 4.600 4.460 -0.000 0.000 0.279 105 C C 1.018 175.606 174.990 -0.671 0.000 1.358 105 C CA -0.596 58.059 59.018 -0.605 0.000 1.747 105 C CB 0.113 27.183 27.740 -1.117 0.000 2.037 105 C HN 0.142 nan 8.230 nan 0.000 0.503 106 V N 3.366 123.000 119.914 -0.466 0.000 2.446 106 V HA 0.122 4.241 4.120 -0.000 0.000 0.276 106 V C 0.091 176.106 176.094 -0.131 0.000 1.030 106 V CA 0.985 63.148 62.300 -0.229 0.000 1.033 106 V CB -0.173 31.632 31.823 -0.031 0.000 0.993 106 V HN 0.556 nan 8.190 nan 0.000 0.477 107 D N 3.920 124.265 120.400 -0.092 0.000 2.945 107 D HA -0.164 4.476 4.640 -0.000 0.000 0.225 107 D C 1.387 177.646 176.300 -0.069 0.000 1.158 107 D CA 1.346 55.316 54.000 -0.050 0.000 0.805 107 D CB -1.137 39.648 40.800 -0.025 0.000 1.098 107 D HN 0.837 nan 8.370 nan 0.000 0.426 108 G N -0.303 108.428 108.800 -0.116 0.000 3.088 108 G HA2 0.179 4.138 3.960 -0.000 0.000 0.212 108 G HA3 0.179 4.138 3.960 -0.000 0.000 0.212 108 G C 0.737 175.596 174.900 -0.069 0.000 1.173 108 G CA 0.274 45.310 45.100 -0.107 0.000 0.779 108 G HN 0.401 nan 8.290 nan 0.000 0.540 109 V N 0.627 120.513 119.914 -0.047 0.000 2.694 109 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 109 V C 1.528 177.611 176.094 -0.018 0.000 1.054 109 V CA 1.805 64.092 62.300 -0.022 0.000 1.161 109 V CB 0.596 32.417 31.823 -0.004 0.000 0.916 109 V HN 1.095 nan 8.190 nan 0.000 0.490 110 G N 3.702 112.494 108.800 -0.013 0.000 2.176 110 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.253 110 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.253 110 G C 0.295 175.186 174.900 -0.015 0.000 0.979 110 G CA 0.692 45.785 45.100 -0.011 0.000 0.641 110 G HN 1.756 nan 8.290 nan 0.000 0.530 111 T N -2.060 112.481 114.554 -0.023 0.000 2.924 111 T HA 0.830 5.180 4.350 -0.000 0.000 0.291 111 T C -0.215 174.470 174.700 -0.025 0.000 1.045 111 T CA -0.691 61.394 62.100 -0.025 0.000 1.015 111 T CB 2.392 71.241 68.868 -0.033 0.000 1.103 111 T HN 0.589 nan 8.240 nan 0.000 0.496 112 R N 0.997 121.484 120.500 -0.021 0.000 2.854 112 R HA 0.655 4.995 4.340 -0.000 0.000 0.271 112 R C -2.713 173.574 176.300 -0.021 0.000 0.994 112 R CA -2.077 54.011 56.100 -0.020 0.000 0.945 112 R CB 0.565 30.858 30.300 -0.012 0.000 1.194 112 R HN 0.436 nan 8.270 nan 0.000 0.476 113 P HA -0.051 nan 4.420 nan 0.000 0.278 113 P C -1.256 176.035 177.300 -0.014 0.000 1.270 113 P CA -0.165 62.924 63.100 -0.018 0.000 0.800 113 P CB 0.327 32.018 31.700 -0.015 0.000 1.142 114 K N -0.602 119.790 120.400 -0.013 0.000 4.005 114 K HA -0.021 4.299 4.320 -0.000 0.000 0.970 114 K C -1.623 174.971 176.600 -0.010 0.000 1.537 114 K CA 0.146 56.426 56.287 -0.010 0.000 1.265 114 K CB -1.412 31.083 32.500 -0.008 0.000 3.073 114 K HN 0.497 nan 8.250 nan 0.000 0.165 115 D N 0.000 120.394 120.400 -0.009 0.000 6.856 115 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 115 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 115 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683