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 3ktv_1_B DATA FIRST_RESID 10 DATA SEQUENCE ADQDRFICIY PAYLNNKKTI AEGRRIPISK AVENPTATEI QDVCSAVGLN DATA SEQUENCE VFLEKNKMYS REWNRDVQYR GRVRVQLKQE DGSLCLVQFP SRKSVMLYAA DATA SEQUENCE EMIPKL 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.784 177.584 0.334 0.000 1.274 10 A CA 0.000 52.159 52.037 0.203 0.000 0.836 10 A CB 0.000 19.072 19.000 0.120 0.000 0.831 11 D N 1.453 121.982 120.400 0.214 0.000 2.348 11 D HA 0.192 4.830 4.640 -0.003 0.000 0.253 11 D C 0.902 177.164 176.300 -0.064 0.000 1.161 11 D CA 0.023 54.074 54.000 0.086 0.000 0.876 11 D CB 1.033 41.848 40.800 0.023 0.000 1.160 11 D HN 0.429 nan 8.370 nan 0.000 0.459 12 Q N 1.372 120.839 119.800 -0.554 0.000 2.182 12 Q HA -0.235 4.104 4.340 -0.003 0.000 0.213 12 Q C 0.957 176.570 176.000 -0.645 0.000 1.000 12 Q CA 1.337 56.189 55.803 -1.586 0.000 0.889 12 Q CB 0.034 28.148 28.738 -1.039 0.000 0.932 12 Q HN 0.467 nan 8.270 nan 0.000 0.415 13 D N -0.625 119.622 120.400 -0.256 0.000 2.389 13 D HA -0.119 4.519 4.640 -0.003 0.000 0.221 13 D C 1.133 177.446 176.300 0.021 0.000 0.974 13 D CA 0.767 54.722 54.000 -0.074 0.000 0.923 13 D CB 0.197 40.971 40.800 -0.044 0.000 0.892 13 D HN 0.116 nan 8.370 nan 0.000 0.518 14 R N -0.610 119.947 120.500 0.095 0.000 2.476 14 R HA 0.092 4.430 4.340 -0.003 0.000 0.276 14 R C 0.066 176.564 176.300 0.330 0.000 0.941 14 R CA -0.492 55.718 56.100 0.182 0.000 1.088 14 R CB -0.316 30.076 30.300 0.153 0.000 1.216 14 R HN -0.004 nan 8.270 nan 0.000 0.533 15 F N 2.364 122.352 119.950 0.063 0.000 2.629 15 F HA 0.012 4.537 4.527 -0.003 0.000 0.369 15 F C 1.710 177.493 175.800 -0.029 0.000 1.125 15 F CA -0.961 57.056 58.000 0.028 0.000 1.330 15 F CB -0.120 38.915 39.000 0.058 0.000 1.071 15 F HN -0.115 nan 8.300 nan 0.000 0.595 16 I N 0.380 121.002 120.570 0.087 0.000 3.021 16 I HA 0.428 4.597 4.170 -0.003 0.000 0.303 16 I C -0.501 175.580 176.117 -0.060 0.000 1.044 16 I CA -0.753 60.546 61.300 -0.002 0.000 1.266 16 I CB 0.781 38.748 38.000 -0.054 0.000 1.447 16 I HN 0.282 nan 8.210 nan 0.000 0.593 17 C N 4.004 123.246 119.300 -0.096 0.000 2.382 17 C HA 0.655 5.113 4.460 -0.003 0.000 0.327 17 C C -0.095 174.794 174.990 -0.169 0.000 1.250 17 C CA -0.531 58.383 59.018 -0.174 0.000 1.707 17 C CB 0.724 28.345 27.740 -0.198 0.000 2.272 17 C HN 0.488 nan 8.230 nan 0.000 0.506 18 I N 2.877 123.351 120.570 -0.160 0.000 2.439 18 I HA 0.324 4.492 4.170 -0.003 0.000 0.283 18 I C -0.745 175.421 176.117 0.082 0.000 1.023 18 I CA -0.539 60.779 61.300 0.030 0.000 1.100 18 I CB 0.633 38.602 38.000 -0.052 0.000 1.238 18 I HN 0.684 nan 8.210 nan 0.000 0.445 19 Y N 7.444 128.031 120.300 0.478 0.000 2.323 19 Y HA 0.285 4.834 4.550 -0.002 0.000 0.331 19 Y C -1.335 174.421 175.900 -0.240 0.000 1.092 19 Y CA -1.623 56.374 58.100 -0.172 0.000 1.150 19 Y CB 0.804 38.838 38.460 -0.711 0.000 1.200 19 Y HN 0.416 nan 8.280 nan 0.000 0.472 20 P HA -0.309 nan 4.420 nan 0.000 0.216 20 P C 1.334 178.518 177.300 -0.193 0.000 1.154 20 P CA 2.509 65.552 63.100 -0.094 0.000 0.865 20 P CB 0.125 31.755 31.700 -0.117 0.000 0.789 21 A N -1.347 121.244 122.820 -0.381 0.000 1.997 21 A HA -0.281 4.037 4.320 -0.003 0.000 0.221 21 A C 1.923 179.289 177.584 -0.363 0.000 1.172 21 A CA 1.782 53.539 52.037 -0.467 0.000 0.645 21 A CB -2.026 16.478 19.000 -0.827 0.000 0.813 21 A HN 0.158 nan 8.150 nan 0.000 0.454 22 Y N -0.226 119.938 120.300 -0.225 0.000 2.193 22 Y HA -0.171 4.378 4.550 -0.002 0.000 0.285 22 Y C 1.998 177.842 175.900 -0.094 0.000 1.166 22 Y CA 1.490 59.515 58.100 -0.126 0.000 1.181 22 Y CB -0.486 37.933 38.460 -0.068 0.000 0.976 22 Y HN 0.250 nan 8.280 nan 0.000 0.520 23 L N -0.814 120.438 121.223 0.047 0.000 2.585 23 L HA 0.092 4.431 4.340 -0.003 0.000 0.226 23 L C 0.440 177.287 176.870 -0.038 0.000 1.113 23 L CA -0.085 54.757 54.840 0.003 0.000 0.876 23 L CB -0.229 41.822 42.059 -0.013 0.000 1.072 23 L HN -0.002 nan 8.230 nan 0.000 0.468 24 N N 2.086 120.747 118.700 -0.065 0.000 2.402 24 N HA -0.051 4.687 4.740 -0.003 0.000 0.259 24 N C 1.030 176.514 175.510 -0.043 0.000 1.167 24 N CA 0.001 53.006 53.050 -0.075 0.000 0.949 24 N CB 0.503 38.927 38.487 -0.105 0.000 1.212 24 N HN 0.180 nan 8.380 nan 0.000 0.493 25 N N 3.516 122.195 118.700 -0.036 0.000 2.417 25 N HA -0.189 4.549 4.740 -0.003 0.000 0.187 25 N C 0.481 175.984 175.510 -0.010 0.000 1.027 25 N CA 1.352 54.390 53.050 -0.020 0.000 0.891 25 N CB 0.041 38.516 38.487 -0.021 0.000 0.956 25 N HN 0.353 nan 8.380 nan 0.000 0.442 26 K N -0.055 120.337 120.400 -0.013 0.000 2.459 26 K HA 0.136 4.454 4.320 -0.003 0.000 0.193 26 K C 0.046 176.659 176.600 0.021 0.000 1.030 26 K CA 0.314 56.606 56.287 0.008 0.000 1.026 26 K CB 0.388 32.897 32.500 0.015 0.000 0.809 26 K HN 0.407 nan 8.250 nan 0.000 0.504 27 K N 1.280 121.683 120.400 0.006 0.000 2.207 27 K HA 0.153 4.471 4.320 -0.003 0.000 0.255 27 K C 0.259 176.870 176.600 0.018 0.000 0.941 27 K CA -0.366 55.929 56.287 0.014 0.000 0.825 27 K CB 1.727 34.218 32.500 -0.014 0.000 1.119 27 K HN 0.008 nan 8.250 nan 0.000 0.430 28 T N -0.766 113.807 114.554 0.032 0.000 2.701 28 T HA 0.064 4.413 4.350 -0.003 0.000 0.303 28 T C 1.664 176.385 174.700 0.034 0.000 1.030 28 T CA -0.650 61.470 62.100 0.033 0.000 1.010 28 T CB 0.374 69.266 68.868 0.041 0.000 1.007 28 T HN 0.295 nan 8.240 nan 0.000 0.532 29 I N 1.285 121.877 120.570 0.037 0.000 2.118 29 I HA -0.170 3.998 4.170 -0.003 0.000 0.241 29 I C 2.947 179.099 176.117 0.057 0.000 1.070 29 I CA 2.084 63.411 61.300 0.046 0.000 1.327 29 I CB -1.974 36.051 38.000 0.042 0.000 1.034 29 I HN 0.919 nan 8.210 nan 0.000 0.405 30 A N -0.207 122.646 122.820 0.054 0.000 2.121 30 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 30 A C 2.004 179.633 177.584 0.075 0.000 1.154 30 A CA 0.980 53.054 52.037 0.062 0.000 0.679 30 A CB -0.584 18.447 19.000 0.051 0.000 0.795 30 A HN 0.567 nan 8.150 nan 0.000 0.458 31 E N -1.426 118.815 120.200 0.068 0.000 2.481 31 E HA 0.235 4.583 4.350 -0.003 0.000 0.195 31 E C 1.038 177.673 176.600 0.059 0.000 1.047 31 E CA 0.336 56.780 56.400 0.073 0.000 0.867 31 E CB -0.014 29.720 29.700 0.057 0.000 0.858 31 E HN 0.699 nan 8.360 nan 0.000 0.513 32 G N 2.033 110.866 108.800 0.054 0.000 2.164 32 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.154 32 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.154 32 G C 0.105 175.005 174.900 0.001 0.000 1.014 32 G CA -0.454 44.663 45.100 0.030 0.000 0.683 32 G HN 0.141 nan 8.290 nan 0.000 0.500 33 R N 0.506 121.019 120.500 0.021 0.000 2.489 33 R HA 0.446 4.785 4.340 -0.003 0.000 0.287 33 R C 1.445 177.795 176.300 0.084 0.000 1.053 33 R CA -0.239 55.881 56.100 0.033 0.000 1.036 33 R CB 0.286 30.597 30.300 0.018 0.000 0.966 33 R HN 0.110 nan 8.270 nan 0.000 0.432 34 R N 3.720 124.287 120.500 0.111 0.000 2.279 34 R HA 0.168 4.507 4.340 -0.003 0.000 0.195 34 R C 0.556 176.880 176.300 0.041 0.000 0.905 34 R CA 0.407 56.568 56.100 0.101 0.000 1.044 34 R CB 0.125 30.496 30.300 0.118 0.000 1.056 34 R HN 0.646 nan 8.270 nan 0.000 0.535 35 I N -1.152 119.437 120.570 0.031 0.000 2.846 35 I HA 0.554 4.723 4.170 -0.003 0.000 0.307 35 I C -2.690 173.433 176.117 0.010 0.000 1.053 35 I CA -3.035 58.272 61.300 0.012 0.000 1.050 35 I CB 1.938 39.938 38.000 0.001 0.000 1.239 35 I HN -0.293 nan 8.210 nan 0.000 0.439 36 P HA 0.304 nan 4.420 nan 0.000 0.271 36 P C 0.840 178.140 177.300 0.000 0.000 1.216 36 P CA -0.155 62.948 63.100 0.005 0.000 0.771 36 P CB 0.756 32.458 31.700 0.004 0.000 0.864 37 I N 1.377 121.948 120.570 0.001 0.000 2.236 37 I HA -0.354 3.815 4.170 -0.003 0.000 0.249 37 I C 2.159 178.272 176.117 -0.007 0.000 1.102 37 I CA 2.258 63.557 61.300 -0.002 0.000 1.365 37 I CB -0.810 37.191 38.000 0.001 0.000 1.051 37 I HN 0.426 nan 8.210 nan 0.000 0.420 38 S N 0.458 116.155 115.700 -0.005 0.000 2.440 38 S HA -0.213 4.255 4.470 -0.003 0.000 0.240 38 S C 1.846 176.439 174.600 -0.012 0.000 1.014 38 S CA 1.288 59.484 58.200 -0.007 0.000 0.980 38 S CB -0.153 63.045 63.200 -0.004 0.000 0.775 38 S HN 0.341 nan 8.310 nan 0.000 0.499 39 K N 1.030 121.423 120.400 -0.013 0.000 2.399 39 K HA 0.570 4.888 4.320 -0.003 0.000 0.196 39 K C 0.934 177.518 176.600 -0.027 0.000 1.103 39 K CA 0.469 56.743 56.287 -0.021 0.000 0.986 39 K CB 0.009 32.498 32.500 -0.019 0.000 0.952 39 K HN 0.453 nan 8.250 nan 0.000 0.541 40 A N 0.511 123.318 122.820 -0.020 0.000 2.482 40 A HA 0.286 4.605 4.320 -0.003 0.000 0.249 40 A C -0.136 177.428 177.584 -0.034 0.000 1.114 40 A CA 0.142 52.165 52.037 -0.024 0.000 0.797 40 A CB 0.255 19.245 19.000 -0.016 0.000 1.067 40 A HN -0.014 nan 8.150 nan 0.000 0.514 41 V N -0.433 119.455 119.914 -0.042 0.000 3.049 41 V HA 0.329 4.448 4.120 -0.003 0.000 0.309 41 V C -0.188 175.871 176.094 -0.059 0.000 1.148 41 V CA -0.547 61.722 62.300 -0.051 0.000 0.990 41 V CB 1.987 33.773 31.823 -0.061 0.000 1.039 41 V HN 1.040 nan 8.190 nan 0.000 0.430 42 E N 3.713 123.878 120.200 -0.058 0.000 2.029 42 E HA 0.168 4.516 4.350 -0.003 0.000 0.276 42 E C -0.029 176.512 176.600 -0.098 0.000 1.163 42 E CA 0.013 56.374 56.400 -0.064 0.000 0.909 42 E CB -0.177 29.495 29.700 -0.046 0.000 1.046 42 E HN 0.606 nan 8.360 nan 0.000 0.406 43 N N 3.295 121.913 118.700 -0.137 0.000 2.727 43 N HA -0.118 4.621 4.740 -0.003 0.000 0.251 43 N C -2.479 172.900 175.510 -0.217 0.000 1.040 43 N CA 0.828 53.737 53.050 -0.235 0.000 0.712 43 N CB -1.321 37.020 38.487 -0.243 0.000 0.912 43 N HN 0.517 nan 8.380 nan 0.000 0.545 44 P HA 0.123 nan 4.420 nan 0.000 0.271 44 P C 0.340 177.547 177.300 -0.155 0.000 1.218 44 P CA 0.174 63.192 63.100 -0.136 0.000 0.780 44 P CB 1.025 32.663 31.700 -0.104 0.000 0.901 45 T N -0.988 113.495 114.554 -0.118 0.000 2.888 45 T HA 0.516 4.865 4.350 -0.003 0.000 0.284 45 T C 1.403 176.064 174.700 -0.066 0.000 1.017 45 T CA -0.102 61.936 62.100 -0.103 0.000 1.022 45 T CB 1.113 69.931 68.868 -0.083 0.000 1.013 45 T HN 0.341 nan 8.240 nan 0.000 0.465 46 A N 3.305 126.095 122.820 -0.049 0.000 1.881 46 A HA -0.117 4.202 4.320 -0.003 0.000 0.219 46 A C 2.396 179.962 177.584 -0.029 0.000 1.215 46 A CA 3.056 55.074 52.037 -0.033 0.000 0.648 46 A CB -2.026 16.964 19.000 -0.016 0.000 0.832 46 A HN 1.028 nan 8.150 nan 0.000 0.455 47 T N -0.071 114.470 114.554 -0.021 0.000 2.565 47 T HA -0.281 4.068 4.350 -0.003 0.000 0.265 47 T C 1.697 176.387 174.700 -0.017 0.000 1.082 47 T CA 1.912 64.004 62.100 -0.012 0.000 1.173 47 T CB -0.577 68.285 68.868 -0.010 0.000 0.864 47 T HN 0.677 nan 8.240 nan 0.000 0.425 48 E N 0.573 120.757 120.200 -0.027 0.000 2.045 48 E HA -0.171 4.177 4.350 -0.003 0.000 0.212 48 E C 2.273 178.856 176.600 -0.028 0.000 1.039 48 E CA 1.654 58.036 56.400 -0.030 0.000 0.860 48 E CB -0.477 29.196 29.700 -0.045 0.000 0.776 48 E HN 0.457 nan 8.360 nan 0.000 0.467 49 I N 1.035 121.583 120.570 -0.037 0.000 2.147 49 I HA -0.406 3.762 4.170 -0.003 0.000 0.245 49 I C 2.903 179.001 176.117 -0.031 0.000 1.059 49 I CA 1.758 63.036 61.300 -0.037 0.000 1.320 49 I CB -0.608 37.366 38.000 -0.042 0.000 1.021 49 I HN 0.323 nan 8.210 nan 0.000 0.415 50 Q N 0.788 120.571 119.800 -0.028 0.000 2.123 50 Q HA -0.224 4.114 4.340 -0.003 0.000 0.199 50 Q C 1.577 177.577 176.000 0.001 0.000 0.966 50 Q CA 1.714 57.504 55.803 -0.021 0.000 0.845 50 Q CB -0.055 28.676 28.738 -0.012 0.000 0.907 50 Q HN 0.433 nan 8.270 nan 0.000 0.439 51 D N 0.352 120.755 120.400 0.004 0.000 2.221 51 D HA -0.141 4.498 4.640 -0.003 0.000 0.204 51 D C 1.898 178.215 176.300 0.027 0.000 0.982 51 D CA 1.397 55.406 54.000 0.014 0.000 0.857 51 D CB 0.112 40.916 40.800 0.007 0.000 0.934 51 D HN 0.367 nan 8.370 nan 0.000 0.475 52 V N -1.952 117.981 119.914 0.031 0.000 2.426 52 V HA -0.116 4.003 4.120 -0.003 0.000 0.242 52 V C 2.351 178.511 176.094 0.110 0.000 1.036 52 V CA 0.814 63.161 62.300 0.078 0.000 1.044 52 V CB -0.777 31.086 31.823 0.066 0.000 0.688 52 V HN 0.180 nan 8.190 nan 0.000 0.462 53 C N 2.300 121.630 119.300 0.050 0.000 2.413 53 C HA -0.129 4.329 4.460 -0.003 0.000 0.277 53 C C 3.418 178.416 174.990 0.012 0.000 1.228 53 C CA 1.940 60.955 59.018 -0.005 0.000 1.731 53 C CB -1.390 26.309 27.740 -0.069 0.000 2.042 53 C HN 0.846 nan 8.230 nan 0.000 0.468 54 S N 2.442 118.153 115.700 0.018 0.000 2.365 54 S HA -0.175 4.293 4.470 -0.003 0.000 0.225 54 S C 1.631 176.252 174.600 0.036 0.000 1.039 54 S CA 1.569 59.785 58.200 0.027 0.000 1.033 54 S CB -0.730 62.490 63.200 0.034 0.000 0.887 54 S HN 0.704 nan 8.310 nan 0.000 0.447 55 A N 0.390 123.238 122.820 0.048 0.000 2.426 55 A HA 0.567 4.885 4.320 -0.003 0.000 0.247 55 A C 0.959 178.585 177.584 0.070 0.000 1.389 55 A CA -0.032 52.038 52.037 0.054 0.000 1.129 55 A CB -0.509 18.524 19.000 0.055 0.000 0.928 55 A HN 0.467 nan 8.150 nan 0.000 0.557 56 V N -1.804 118.145 119.914 0.059 0.000 3.382 56 V HA 0.329 4.447 4.120 -0.003 0.000 0.296 56 V C 1.502 177.616 176.094 0.033 0.000 1.529 56 V CA 0.526 62.858 62.300 0.053 0.000 1.048 56 V CB 0.051 31.898 31.823 0.039 0.000 0.878 56 V HN 1.050 nan 8.190 nan 0.000 0.442 57 G N 0.945 109.762 108.800 0.027 0.000 2.157 57 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.239 57 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.239 57 G C 0.100 175.009 174.900 0.015 0.000 0.982 57 G CA 0.273 45.379 45.100 0.009 0.000 0.650 57 G HN 0.407 nan 8.290 nan 0.000 0.527 58 L N 0.328 121.573 121.223 0.037 0.000 2.439 58 L HA 0.338 4.676 4.340 -0.003 0.000 0.261 58 L C 0.770 177.630 176.870 -0.017 0.000 1.153 58 L CA -0.488 54.364 54.840 0.020 0.000 0.808 58 L CB 0.654 42.722 42.059 0.015 0.000 1.126 58 L HN 0.211 nan 8.230 nan 0.000 0.460 59 N N 1.078 119.740 118.700 -0.064 0.000 2.414 59 N HA 0.420 5.159 4.740 -0.003 0.000 0.256 59 N C -1.298 174.158 175.510 -0.091 0.000 1.029 59 N CA -0.223 52.786 53.050 -0.069 0.000 0.948 59 N CB 1.705 40.115 38.487 -0.128 0.000 1.102 59 N HN 0.122 nan 8.380 nan 0.000 0.496 60 V N 4.370 124.311 119.914 0.044 0.000 2.924 60 V HA 0.542 4.660 4.120 -0.003 0.000 0.300 60 V C -1.636 174.573 176.094 0.191 0.000 1.227 60 V CA -0.661 61.668 62.300 0.050 0.000 0.954 60 V CB 1.274 33.066 31.823 -0.052 0.000 1.055 60 V HN 0.567 nan 8.190 nan 0.000 0.429 61 F N 5.332 125.353 119.950 0.118 0.000 2.611 61 F HA 0.910 5.435 4.527 -0.003 0.000 0.324 61 F C -1.277 174.562 175.800 0.064 0.000 1.061 61 F CA -1.428 56.628 58.000 0.093 0.000 0.954 61 F CB 1.692 40.760 39.000 0.114 0.000 1.301 61 F HN 0.490 nan 8.300 nan 0.000 0.482 62 L N 1.782 123.124 121.223 0.199 0.000 2.295 62 L HA 0.469 4.807 4.340 -0.003 0.000 0.285 62 L C -0.439 176.516 176.870 0.142 0.000 1.035 62 L CA -0.146 54.740 54.840 0.076 0.000 0.806 62 L CB 1.473 43.572 42.059 0.066 0.000 1.214 62 L HN 0.786 nan 8.230 nan 0.000 0.426 63 E N 4.498 124.732 120.200 0.057 0.000 2.464 63 E HA 0.049 4.397 4.350 -0.003 0.000 0.260 63 E C 0.454 177.095 176.600 0.067 0.000 1.318 63 E CA -0.258 56.196 56.400 0.090 0.000 1.571 63 E CB 0.301 30.045 29.700 0.073 0.000 1.525 63 E HN 0.483 nan 8.360 nan 0.000 0.449 64 K N 0.341 120.779 120.400 0.064 0.000 2.464 64 K HA -0.255 4.064 4.320 -0.003 0.000 0.200 64 K C 0.496 177.129 176.600 0.055 0.000 1.044 64 K CA 1.442 57.760 56.287 0.052 0.000 0.932 64 K CB -0.156 32.374 32.500 0.049 0.000 0.753 64 K HN 0.180 nan 8.250 nan 0.000 0.492 65 N N -0.188 118.549 118.700 0.063 0.000 2.317 65 N HA 0.044 4.782 4.740 -0.003 0.000 0.199 65 N C -0.114 175.439 175.510 0.071 0.000 1.145 65 N CA -0.123 52.962 53.050 0.060 0.000 0.882 65 N CB 0.354 38.872 38.487 0.052 0.000 1.113 65 N HN 0.073 nan 8.380 nan 0.000 0.486 66 K N 0.914 121.368 120.400 0.089 0.000 2.323 66 K HA 0.025 4.343 4.320 -0.003 0.000 0.259 66 K C 0.237 176.913 176.600 0.127 0.000 0.993 66 K CA 0.707 57.067 56.287 0.121 0.000 0.866 66 K CB 0.344 32.943 32.500 0.165 0.000 0.997 66 K HN 0.106 nan 8.250 nan 0.000 0.524 67 M N 1.535 121.214 119.600 0.133 0.000 2.221 67 M HA 0.068 4.546 4.480 -0.003 0.000 0.259 67 M C -1.068 175.246 176.300 0.024 0.000 1.001 67 M CA -0.737 54.617 55.300 0.090 0.000 1.009 67 M CB 1.416 34.040 32.600 0.040 0.000 1.939 67 M HN 0.400 nan 8.290 nan 0.000 0.477 68 Y N 2.078 122.264 120.300 -0.191 0.000 2.903 68 Y HA -0.083 4.466 4.550 -0.002 0.000 0.338 68 Y C 1.248 176.946 175.900 -0.336 0.000 1.265 68 Y CA 1.556 59.316 58.100 -0.567 0.000 1.532 68 Y CB 0.861 38.921 38.460 -0.667 0.000 1.293 68 Y HN 0.828 nan 8.280 nan 0.000 0.609 69 S N 4.819 120.002 115.700 -0.861 0.000 2.365 69 S HA -0.233 4.236 4.470 -0.003 0.000 0.221 69 S C 1.160 175.550 174.600 -0.349 0.000 1.037 69 S CA 1.824 59.704 58.200 -0.533 0.000 1.060 69 S CB -0.280 62.590 63.200 -0.550 0.000 0.974 69 S HN 0.697 nan 8.310 nan 0.000 0.427 70 R N 1.862 122.099 120.500 -0.439 0.000 3.457 70 R HA 0.075 4.414 4.340 -0.003 0.000 0.218 70 R C -0.050 176.303 176.300 0.089 0.000 1.833 70 R CA 0.295 56.381 56.100 -0.023 0.000 1.554 70 R CB -0.488 29.918 30.300 0.176 0.000 1.143 70 R HN 0.305 nan 8.270 nan 0.000 0.557 71 E N 0.855 121.063 120.200 0.014 0.000 3.386 71 E HA 0.000 4.349 4.350 -0.003 0.000 0.236 71 E C 0.918 177.413 176.600 -0.174 0.000 1.227 71 E CA -0.732 55.610 56.400 -0.098 0.000 0.970 71 E CB -0.162 29.508 29.700 -0.051 0.000 1.343 71 E HN 0.366 nan 8.360 nan 0.000 0.397 72 W N 2.574 123.853 121.300 -0.035 0.000 2.292 72 W HA -0.224 4.435 4.660 -0.002 0.000 0.304 72 W C 0.490 176.962 176.519 -0.079 0.000 1.228 72 W CA 0.749 58.062 57.345 -0.054 0.000 1.241 72 W CB -0.924 28.503 29.460 -0.055 0.000 1.142 72 W HN 0.379 nan 8.180 nan 0.000 0.520 73 N N 2.099 120.267 118.700 -0.886 0.000 2.492 73 N HA -0.072 4.666 4.740 -0.003 0.000 0.262 73 N C 0.406 175.725 175.510 -0.317 0.000 1.202 73 N CA 0.300 52.878 53.050 -0.786 0.000 0.926 73 N CB 0.717 38.295 38.487 -1.515 0.000 1.078 73 N HN 0.202 nan 8.380 nan 0.000 0.454 74 R N 1.848 122.279 120.500 -0.115 0.000 2.507 74 R HA 0.073 4.411 4.340 -0.003 0.000 0.298 74 R C -0.219 176.064 176.300 -0.029 0.000 0.999 74 R CA -0.452 55.623 56.100 -0.041 0.000 1.082 74 R CB 0.025 30.334 30.300 0.017 0.000 1.246 74 R HN 0.634 nan 8.270 nan 0.000 0.553 75 D N 0.072 120.429 120.400 -0.073 0.000 2.362 75 D HA -0.076 4.563 4.640 -0.003 0.000 0.242 75 D C 1.168 177.517 176.300 0.081 0.000 1.132 75 D CA 0.039 54.045 54.000 0.010 0.000 0.907 75 D CB 1.893 42.701 40.800 0.013 0.000 1.195 75 D HN -0.055 nan 8.370 nan 0.000 0.429 76 V N 3.779 123.738 119.914 0.075 0.000 2.223 76 V HA -0.242 3.876 4.120 -0.003 0.000 0.244 76 V C 2.440 178.577 176.094 0.071 0.000 1.045 76 V CA 2.662 65.001 62.300 0.064 0.000 1.000 76 V CB -0.710 31.138 31.823 0.042 0.000 0.635 76 V HN 0.852 nan 8.190 nan 0.000 0.445 77 Q N -1.223 118.617 119.800 0.067 0.000 2.318 77 Q HA -0.317 4.022 4.340 -0.003 0.000 0.216 77 Q C 1.590 177.537 176.000 -0.089 0.000 1.004 77 Q CA 2.822 58.620 55.803 -0.010 0.000 0.932 77 Q CB -0.381 28.354 28.738 -0.006 0.000 0.946 77 Q HN 0.856 nan 8.270 nan 0.000 0.419 78 Y N -0.058 120.198 120.300 -0.073 0.000 2.470 78 Y HA 0.192 4.740 4.550 -0.002 0.000 0.284 78 Y C 0.555 176.408 175.900 -0.079 0.000 1.188 78 Y CA 0.043 58.081 58.100 -0.104 0.000 1.269 78 Y CB 0.425 38.785 38.460 -0.166 0.000 1.094 78 Y HN 0.148 nan 8.280 nan 0.000 0.518 79 R N -1.220 119.316 120.500 0.060 0.000 2.831 79 R HA 0.817 5.155 4.340 -0.003 0.000 0.266 79 R C -0.633 175.697 176.300 0.050 0.000 1.051 79 R CA -0.456 55.680 56.100 0.061 0.000 0.943 79 R CB 1.659 31.998 30.300 0.065 0.000 1.228 79 R HN 0.082 nan 8.270 nan 0.000 0.467 80 G N 0.694 109.541 108.800 0.079 0.000 2.576 80 G HA2 0.007 3.966 3.960 -0.003 0.000 0.686 80 G HA3 0.007 3.966 3.960 -0.003 0.000 0.686 80 G C -1.619 173.333 174.900 0.088 0.000 1.242 80 G CA -0.337 44.803 45.100 0.068 0.000 0.819 80 G HN 0.800 nan 8.290 nan 0.000 0.655 81 R N -0.560 119.963 120.500 0.039 0.000 2.854 81 R HA 0.831 5.169 4.340 -0.003 0.000 0.271 81 R C -1.107 175.115 176.300 -0.130 0.000 0.994 81 R CA -0.850 55.211 56.100 -0.065 0.000 0.945 81 R CB 2.214 32.426 30.300 -0.146 0.000 1.194 81 R HN 0.765 nan 8.270 nan 0.000 0.476 82 V N 3.518 123.317 119.914 -0.192 0.000 2.531 82 V HA 0.514 4.632 4.120 -0.003 0.000 0.301 82 V C -0.476 175.441 176.094 -0.294 0.000 1.034 82 V CA -0.861 61.312 62.300 -0.213 0.000 0.865 82 V CB 1.731 33.472 31.823 -0.137 0.000 0.995 82 V HN 0.735 nan 8.190 nan 0.000 0.424 83 R N 3.490 123.710 120.500 -0.466 0.000 2.294 83 R HA 0.721 5.060 4.340 -0.003 0.000 0.319 83 R C -0.974 175.161 176.300 -0.274 0.000 0.984 83 R CA -0.556 55.273 56.100 -0.452 0.000 0.861 83 R CB 2.010 31.727 30.300 -0.972 0.000 1.104 83 R HN 0.605 nan 8.270 nan 0.000 0.451 84 V N -0.215 119.586 119.914 -0.189 0.000 2.577 84 V HA 0.325 4.443 4.120 -0.003 0.000 0.303 84 V C -0.315 175.559 176.094 -0.366 0.000 1.042 84 V CA -1.107 61.038 62.300 -0.259 0.000 0.872 84 V CB 1.745 33.446 31.823 -0.204 0.000 0.998 84 V HN 0.793 nan 8.190 nan 0.000 0.423 85 Q N 3.624 123.025 119.800 -0.664 0.000 2.295 85 Q HA 0.468 4.806 4.340 -0.003 0.000 0.259 85 Q C -0.498 175.343 176.000 -0.265 0.000 0.976 85 Q CA -0.420 55.011 55.803 -0.620 0.000 0.923 85 Q CB 1.525 29.729 28.738 -0.890 0.000 1.185 85 Q HN 0.944 nan 8.270 nan 0.000 0.410 86 L N 3.086 124.220 121.223 -0.149 0.000 2.228 86 L HA 0.163 4.501 4.340 -0.003 0.000 0.196 86 L C 0.574 177.414 176.870 -0.051 0.000 1.162 86 L CA 0.415 55.217 54.840 -0.064 0.000 0.801 86 L CB -0.326 41.715 42.059 -0.030 0.000 0.983 86 L HN 0.567 nan 8.230 nan 0.000 0.471 87 K N 0.928 121.308 120.400 -0.034 0.000 2.138 87 K HA 0.196 4.514 4.320 -0.003 0.000 0.251 87 K C -0.555 176.037 176.600 -0.014 0.000 1.015 87 K CA -0.260 56.016 56.287 -0.017 0.000 0.917 87 K CB 0.355 32.853 32.500 -0.002 0.000 1.021 87 K HN 0.143 nan 8.250 nan 0.000 0.485 88 Q N 1.759 121.555 119.800 -0.006 0.000 2.368 88 Q HA 0.011 4.349 4.340 -0.003 0.000 0.256 88 Q C 0.222 176.233 176.000 0.017 0.000 0.980 88 Q CA -0.328 55.477 55.803 0.003 0.000 0.887 88 Q CB 1.555 30.291 28.738 -0.004 0.000 1.221 88 Q HN 0.598 nan 8.270 nan 0.000 0.458 89 E N 3.104 123.324 120.200 0.035 0.000 2.532 89 E HA -0.384 3.964 4.350 -0.003 0.000 0.249 89 E C 1.097 177.712 176.600 0.025 0.000 1.129 89 E CA 2.829 59.253 56.400 0.040 0.000 1.173 89 E CB -0.061 29.665 29.700 0.044 0.000 1.007 89 E HN 0.929 nan 8.360 nan 0.000 0.460 90 D N -2.450 117.960 120.400 0.017 0.000 2.104 90 D HA -0.071 4.568 4.640 -0.003 0.000 0.194 90 D C 1.612 177.918 176.300 0.009 0.000 0.994 90 D CA 2.510 56.517 54.000 0.011 0.000 0.830 90 D CB -0.462 40.342 40.800 0.006 0.000 0.959 90 D HN 0.445 nan 8.370 nan 0.000 0.452 91 G N -1.817 106.987 108.800 0.007 0.000 3.272 91 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.219 91 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.219 91 G C 0.034 174.933 174.900 -0.002 0.000 0.952 91 G CA 0.070 45.173 45.100 0.004 0.000 0.833 91 G HN 0.348 nan 8.290 nan 0.000 0.608 92 S N 1.222 116.918 115.700 -0.007 0.000 2.562 92 S HA 0.631 5.099 4.470 -0.003 0.000 0.275 92 S C 0.764 175.352 174.600 -0.020 0.000 1.281 92 S CA -0.512 57.679 58.200 -0.015 0.000 1.045 92 S CB 0.926 64.115 63.200 -0.019 0.000 0.962 92 S HN 0.389 nan 8.310 nan 0.000 0.503 93 L N 1.779 122.987 121.223 -0.026 0.000 2.485 93 L HA 0.083 4.421 4.340 -0.003 0.000 0.275 93 L C 1.186 178.030 176.870 -0.043 0.000 1.207 93 L CA -0.640 54.182 54.840 -0.030 0.000 0.855 93 L CB -0.114 41.925 42.059 -0.034 0.000 1.114 93 L HN 0.799 nan 8.230 nan 0.000 0.485 94 C N 2.764 122.038 119.300 -0.042 0.000 2.437 94 C HA 0.105 4.563 4.460 -0.003 0.000 0.283 94 C C 0.871 175.816 174.990 -0.075 0.000 1.424 94 C CA 0.181 59.170 59.018 -0.050 0.000 1.782 94 C CB -1.088 26.623 27.740 -0.047 0.000 1.833 94 C HN 0.481 nan 8.230 nan 0.000 0.532 95 L N 0.077 121.236 121.223 -0.107 0.000 2.596 95 L HA 0.187 4.526 4.340 -0.003 0.000 0.265 95 L C 1.073 177.782 176.870 -0.268 0.000 0.962 95 L CA -0.254 54.455 54.840 -0.219 0.000 0.891 95 L CB 1.292 43.141 42.059 -0.350 0.000 1.248 95 L HN 0.024 nan 8.230 nan 0.000 0.410 96 V N 1.074 120.865 119.914 -0.205 0.000 2.402 96 V HA -0.362 3.756 4.120 -0.003 0.000 0.264 96 V C 1.817 177.779 176.094 -0.220 0.000 1.112 96 V CA 2.668 64.866 62.300 -0.170 0.000 1.110 96 V CB -0.824 30.914 31.823 -0.141 0.000 0.689 96 V HN 1.097 nan 8.190 nan 0.000 0.459 97 Q N -1.052 118.490 119.800 -0.431 0.000 2.425 97 Q HA 0.192 4.531 4.340 -0.003 0.000 0.204 97 Q C 0.067 175.844 176.000 -0.370 0.000 0.933 97 Q CA 0.412 55.904 55.803 -0.517 0.000 0.939 97 Q CB -0.012 28.254 28.738 -0.788 0.000 1.044 97 Q HN 0.648 nan 8.270 nan 0.000 0.513 98 F N 0.833 120.728 119.950 -0.091 0.000 2.622 98 F HA 0.435 4.960 4.527 -0.002 0.000 0.338 98 F C -2.334 173.422 175.800 -0.072 0.000 1.334 98 F CA -3.252 54.694 58.000 -0.090 0.000 1.179 98 F CB 1.339 40.266 39.000 -0.121 0.000 1.471 98 F HN -0.094 nan 8.300 nan 0.000 0.576 99 P HA -0.015 nan 4.420 nan 0.000 0.211 99 P C 0.527 177.849 177.300 0.036 0.000 1.191 99 P CA 0.953 64.079 63.100 0.044 0.000 0.909 99 P CB 0.028 31.742 31.700 0.022 0.000 0.770 100 S N -0.226 115.493 115.700 0.032 0.000 2.584 100 S HA 0.157 4.626 4.470 -0.003 0.000 0.270 100 S C 1.238 175.825 174.600 -0.021 0.000 1.346 100 S CA -0.481 57.721 58.200 0.003 0.000 1.018 100 S CB 0.542 63.743 63.200 0.002 0.000 0.899 100 S HN 0.015 nan 8.310 nan 0.000 0.542 101 R N 0.995 121.462 120.500 -0.054 0.000 2.092 101 R HA -0.078 4.261 4.340 -0.003 0.000 0.231 101 R C 2.143 178.376 176.300 -0.111 0.000 1.119 101 R CA 1.392 57.430 56.100 -0.103 0.000 0.970 101 R CB -0.474 29.745 30.300 -0.134 0.000 0.864 101 R HN 0.721 nan 8.270 nan 0.000 0.440 102 K N 1.579 121.932 120.400 -0.078 0.000 2.074 102 K HA -0.175 4.144 4.320 -0.003 0.000 0.209 102 K C 2.124 178.701 176.600 -0.039 0.000 1.048 102 K CA 2.081 58.331 56.287 -0.062 0.000 0.926 102 K CB -0.158 32.321 32.500 -0.034 0.000 0.713 102 K HN 0.227 nan 8.250 nan 0.000 0.444 103 S N -0.106 115.589 115.700 -0.008 0.000 2.359 103 S HA -0.194 4.275 4.470 -0.003 0.000 0.223 103 S C 2.045 176.616 174.600 -0.048 0.000 1.039 103 S CA 1.651 59.876 58.200 0.041 0.000 1.042 103 S CB -1.166 62.116 63.200 0.136 0.000 0.915 103 S HN 0.099 nan 8.310 nan 0.000 0.439 104 V N 3.090 122.890 119.914 -0.189 0.000 2.231 104 V HA -0.299 3.820 4.120 -0.003 0.000 0.250 104 V C 2.747 178.739 176.094 -0.169 0.000 1.058 104 V CA 2.534 64.624 62.300 -0.351 0.000 1.022 104 V CB -1.092 30.545 31.823 -0.310 0.000 0.640 104 V HN 0.500 nan 8.190 nan 0.000 0.445 105 M N -0.814 118.711 119.600 -0.124 0.000 2.080 105 M HA -0.198 4.281 4.480 -0.003 0.000 0.260 105 M C 2.297 178.569 176.300 -0.047 0.000 1.068 105 M CA 2.010 57.259 55.300 -0.085 0.000 1.109 105 M CB -0.666 31.876 32.600 -0.096 0.000 1.342 105 M HN 0.289 nan 8.290 nan 0.000 0.405 106 L N -1.407 119.801 121.223 -0.024 0.000 2.093 106 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 106 L C 2.568 179.440 176.870 0.004 0.000 1.085 106 L CA 1.187 56.025 54.840 -0.004 0.000 0.755 106 L CB -0.720 41.351 42.059 0.020 0.000 0.904 106 L HN 0.201 nan 8.230 nan 0.000 0.435 107 Y N 0.650 120.894 120.300 -0.093 0.000 2.060 107 Y HA -0.309 4.239 4.550 -0.003 0.000 0.276 107 Y C 2.568 178.411 175.900 -0.095 0.000 1.127 107 Y CA 1.503 59.550 58.100 -0.088 0.000 1.104 107 Y CB -0.550 37.806 38.460 -0.172 0.000 0.983 107 Y HN 0.093 nan 8.280 nan 0.000 0.483 108 A N 0.923 123.737 122.820 -0.010 0.000 1.929 108 A HA -0.363 3.956 4.320 -0.003 0.000 0.221 108 A C 2.394 179.891 177.584 -0.146 0.000 1.211 108 A CA 2.905 54.896 52.037 -0.076 0.000 0.657 108 A CB -1.823 17.151 19.000 -0.044 0.000 0.827 108 A HN 0.748 nan 8.150 nan 0.000 0.462 109 A N -1.232 121.521 122.820 -0.112 0.000 2.024 109 A HA -0.174 4.145 4.320 -0.003 0.000 0.220 109 A C 1.904 179.408 177.584 -0.134 0.000 1.164 109 A CA 1.756 53.733 52.037 -0.100 0.000 0.643 109 A CB -0.384 18.577 19.000 -0.065 0.000 0.806 109 A HN 0.696 nan 8.150 nan 0.000 0.451 110 E N -1.654 118.421 120.200 -0.208 0.000 2.431 110 E HA 0.068 4.417 4.350 -0.003 0.000 0.200 110 E C 1.249 177.688 176.600 -0.269 0.000 0.995 110 E CA 0.095 56.366 56.400 -0.215 0.000 0.915 110 E CB 0.095 29.676 29.700 -0.200 0.000 0.930 110 E HN 0.471 nan 8.360 nan 0.000 0.496 111 M N 0.050 119.425 119.600 -0.375 0.000 2.501 111 M HA 0.118 4.596 4.480 -0.003 0.000 0.261 111 M C 2.057 178.259 176.300 -0.162 0.000 1.129 111 M CA 0.550 55.663 55.300 -0.312 0.000 1.126 111 M CB -0.295 32.043 32.600 -0.437 0.000 1.359 111 M HN 0.085 nan 8.290 nan 0.000 0.471 112 I N 1.050 121.535 120.570 -0.142 0.000 2.226 112 I HA -0.195 3.974 4.170 -0.003 0.000 0.245 112 I C -0.594 175.478 176.117 -0.074 0.000 1.100 112 I CA 1.280 62.526 61.300 -0.090 0.000 1.374 112 I CB -1.846 36.104 38.000 -0.084 0.000 1.057 112 I HN 0.138 nan 8.210 nan 0.000 0.413 113 P HA -0.149 nan 4.420 nan 0.000 0.229 113 P C 1.039 178.308 177.300 -0.053 0.000 1.150 113 P CA 1.405 64.468 63.100 -0.063 0.000 0.765 113 P CB -0.022 31.639 31.700 -0.066 0.000 0.783 114 K N -1.768 118.598 120.400 -0.057 0.000 2.325 114 K HA 0.153 4.472 4.320 -0.003 0.000 0.203 114 K C 0.948 177.529 176.600 -0.031 0.000 1.128 114 K CA -0.254 56.007 56.287 -0.044 0.000 0.931 114 K CB -0.350 32.119 32.500 -0.051 0.000 1.125 114 K HN -0.006 nan 8.250 nan 0.000 0.487 115 L N 0.000 121.204 121.223 -0.032 0.000 2.949 115 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 115 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 115 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502